Mrv1652305152106492D
66 75 0 0 1 0 999 V2000
2.9882 7.6606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1606 6.8436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9316 9.0143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8693 9.4810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2592 8.6706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4963 7.0147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7979 6.3274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8236 12.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1039 8.1973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5756 8.8742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3496 7.3348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2762 8.3124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7834 7.6507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9137 6.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4946 8.1149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8797 8.4432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0675 8.5868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6738 8.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9502 6.1432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0216 6.2711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8713 8.1040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8380 10.8729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4800 6.5571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8102 7.5905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2819 8.2674 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3976 8.8042 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.8040 7.3276 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.0523 8.9089 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7480 8.0573 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
17.9495 9.0700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9640 7.7466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6574 10.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3453 10.2112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6606 7.0830 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2322 7.6710 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.0498 8.0274 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.6719 9.4536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1301 9.1659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9841 10.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8035 9.9235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6373 8.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4913 9.3577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3428 9.3298 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5582 7.9017 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.1258 7.5480 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.6463 6.7875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5255 7.0795 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
18.4423 9.7316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.2962 10.5851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.4712 7.0850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.1502 11.4386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.6289 7.3179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.5238 10.1347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.7232 8.7850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.8179 8.6001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9427 6.7762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1998 6.8785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7536 8.9443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0473 9.5511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9791 7.3374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7619 8.4880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9234 8.0842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8384 6.2774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7247 8.3329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2265 8.0803 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6332 9.7507 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10 9 2 3 0 0 0
13 12 2 0 0 0 0
14 11 1 0 0 0 0
17 16 1 0 0 0 0
18 15 1 0 0 0 0
20 19 2 0 0 0 0
24 1 1 0 0 0 0
24 2 1 0 0 0 0
25 3 1 1 0 0 0
25 9 1 0 0 0 0
25 24 1 0 0 0 0
26 4 1 1 0 0 0
26 10 1 0 0 0 0
27 15 1 0 0 0 0
27 23 1 0 0 0 0
28 21 1 0 0 0 0
29 11 1 0 0 0 0
29 26 1 6 0 0 0
30 12 1 0 0 0 0
31 13 1 0 0 0 0
32 22 2 0 0 0 0
33 22 1 0 0 0 0
34 14 1 0 0 0 0
35 16 1 0 0 0 0
36 21 1 0 0 0 0
37 28 1 0 0 0 0
37 33 2 0 0 0 0
38 30 2 0 0 0 0
39 32 1 0 0 0 0
40 38 1 0 0 0 0
40 39 1 0 0 0 0
41 31 2 0 0 0 0
41 38 1 0 0 0 0
42 37 1 0 0 0 0
42 39 2 0 0 0 0
43 28 1 0 0 0 0
44 5 1 6 0 0 0
44 17 1 0 0 0 0
44 29 1 0 0 0 0
44 34 1 0 0 0 0
45 6 1 6 0 0 0
45 18 1 0 0 0 0
45 35 1 0 0 0 0
46 19 1 0 0 0 0
46 23 1 0 0 0 0
46 45 1 0 0 0 0
47 20 1 0 0 0 0
47 34 1 0 0 0 0
47 35 1 0 0 0 0
48 30 1 0 0 0 0
49 40 2 0 0 0 0
50 7 1 0 0 0 0
50 31 1 0 0 0 0
51 8 1 0 0 0 0
51 32 1 0 0 0 0
27 52 1 1 0 0 0
36 52 1 6 0 0 0
53 33 1 0 0 0 0
53 43 1 0 0 0 0
54 36 1 0 0 0 0
54 43 1 0 0 0 0
55 41 1 0 0 0 0
55 42 1 0 0 0 0
46 56 1 1 0 0 0
47 57 1 1 0 0 0
57 56 1 0 0 0 0
25 58 1 6 0 0 0
26 59 1 6 0 0 0
27 60 1 1 0 0 0
28 61 1 1 0 0 0
29 62 1 1 0 0 0
34 63 1 1 0 0 0
35 64 1 1 0 0 0
36 65 1 1 0 0 0
43 66 1 1 0 0 0
M END
> <DATABASE_ID>
MMDBc0013534
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@](C)(C=C[C@@]([H])(C)[C@@]1([H])CC[C@]2([H])[C@]1(C)CC[C@]1([H])[C@@]3(C)CC[C@@]([H])(C[C@@]33OO[C@@]21C=C3)O[C@@]1([H])C[C@@]2([H])C3=C(O[C@@]2([H])O1)C=C(OC)C1=C3OC2=C(OC)C=CC(O)=C2C1=O)C(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C47H58O10/c1-24(2)25(3)9-10-26(4)29-11-14-34-44(29,5)17-16-35-45(6)18-15-27(23-46(45)19-20-47(34,35)57-56-46)52-36-21-28-37-33(53-43(28)54-36)22-32(51-8)39-40(49)38-30(48)12-13-31(50-7)41(38)55-42(37)39/h9-10,12-13,19-20,22,24-29,34-36,43,48H,11,14-18,21,23H2,1-8H3/t25-,26+,27-,28-,29+,34+,35+,36+,43-,44+,45+,46+,47-/m0/s1
> <INCHI_KEY>
HCBLZWNIJGQSSM-KVDJOSOOSA-N
> <FORMULA>
C47H58O10
> <MOLECULAR_WEIGHT>
782.971
> <EXACT_MASS>
782.402998068
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_ATOM_COUNT>
115
> <JCHEM_AVERAGE_POLARIZABILITY>
87.51148792175434
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3S,5R,7S)-5-{[(1S,2R,5R,6R,9R,10R,13S,15S)-5-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.0^{1,9}.0^{2,6}.0^{10,15}]nonadec-18-en-13-yl]oxy}-15-hydroxy-11,18-dimethoxy-6,8,20-trioxapentacyclo[10.8.0.0^{2,9}.0^{3,7}.0^{14,19}]icosa-1(12),2(9),10,14,16,18-hexaen-13-one
> <ALOGPS_LOGP>
7.13
> <JCHEM_LOGP>
9.84565839266667
> <ALOGPS_LOGS>
-6.97
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.859330264138954
> <JCHEM_PKA_STRONGEST_BASIC>
-3.5716712764386753
> <JCHEM_POLAR_SURFACE_AREA>
111.14000000000003
> <JCHEM_REFRACTIVITY>
214.52700000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.40e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3S,5R,7S)-5-{[(1S,2R,5R,6R,9R,10R,13S,15S)-5-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.0^{1,9}.0^{2,6}.0^{10,15}]nonadec-18-en-13-yl]oxy}-15-hydroxy-11,18-dimethoxy-6,8,20-trioxapentacyclo[10.8.0.0^{2,9}.0^{3,7}.0^{14,19}]icosa-1(12),2(9),10,14,16,18-hexaen-13-one
> <JCHEM_VEBER_RULE>
0
$$$$