Mrv1652305152100282D
56 60 0 0 0 0 999 V2000
9.1346 2.1669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7067 1.3402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0904 -1.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3205 -1.6494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7037 3.8152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6829 4.6064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0075 1.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4019 -2.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4905 -5.1641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7182 4.3260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4197 2.5786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0179 -0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5626 -0.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7517 0.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5267 -0.3907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8907 0.3496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2748 3.8135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5608 3.4001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6264 3.5332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1338 1.7484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6896 -3.3402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8468 2.9868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3871 2.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7057 2.1652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3029 -1.1486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9071 -0.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9897 3.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8448 3.7975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8047 1.4392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1645 -2.7106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8488 1.3368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1329 2.5734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7883 2.7243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0357 -3.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2252 3.2528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5810 -2.5224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2731 -3.5284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1262 -1.2016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9907 2.5769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5692 2.9904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5618 2.5751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1687 2.1796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6192 -4.0315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4605 3.8082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4069 1.8629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1444 -4.6610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5563 3.5170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8184 -2.2076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3925 2.9374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2349 -2.0194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5628 1.7501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2768 2.1635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3039 -0.5784 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0611 -1.4397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0661 0.5072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1818 -0.8922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11 1 1 0 0 0 0
13 12 2 0 0 0 0
14 12 1 0 0 0 0
16 15 1 0 0 0 0
18 17 2 0 0 0 0
24 2 1 0 0 0 0
24 11 1 0 0 0 0
25 3 1 0 0 0 0
25 13 1 0 0 0 0
26 4 1 0 0 0 0
26 15 2 0 0 0 0
27 5 1 0 0 0 0
27 17 1 0 0 0 0
28 6 1 0 0 0 0
28 19 2 0 0 0 0
29 7 1 0 0 0 0
29 14 2 0 0 0 0
30 8 1 0 0 0 0
31 16 1 0 0 0 0
31 20 1 0 0 0 0
32 20 1 0 0 0 0
32 22 1 0 0 0 0
33 19 1 0 0 0 0
34 21 1 0 0 0 0
35 23 1 0 0 0 0
35 28 1 0 0 0 0
36 21 1 0 0 0 0
37 30 1 0 0 0 0
37 34 1 0 0 0 0
38 25 1 0 0 0 0
38 26 1 0 0 0 0
39 24 1 0 0 0 0
39 27 1 0 0 0 0
40 33 1 0 0 0 0
41 18 1 0 0 0 0
41 22 1 0 0 0 0
42 23 1 0 0 0 0
42 29 1 0 0 0 0
42 33 1 0 0 0 0
43 37 1 0 0 0 0
44 40 2 0 0 0 0
45 42 1 0 0 0 0
46 9 1 0 0 0 0
46 34 1 0 0 0 0
47 10 1 0 0 0 0
47 35 1 0 0 0 0
48 30 1 0 0 0 0
48 36 1 0 0 0 0
49 32 1 0 0 0 0
49 40 1 0 0 0 0
50 36 1 0 0 0 0
50 38 1 0 0 0 0
51 31 1 0 0 0 0
51 41 1 0 0 0 0
52 39 1 0 0 0 0
52 41 1 0 0 0 0
53 12 1 0 0 0 0
54 13 1 0 0 0 0
55 14 1 0 0 0 0
56 15 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0004540
> <DATABASE_NAME>
MIME
> <SMILES>
[H]\C1=C(C)\C(OC2CC(OC)C(O)C(C)O2)C(C)\C([H])=C(\[H])/C(/[H])=C(C)\C2(O)CC(OC)C(C)=CC2C(=O)OC2CC(C1)OC1(C2)OC(C(C)CC)C(C)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C42H64O10/c1-11-24(2)39-27(5)17-18-41(52-39)22-32-20-31(51-41)16-15-26(4)38(50-36-21-34(46-9)37(43)30(8)48-36)25(3)13-12-14-29(7)42(45)23-35(47-10)28(6)19-33(42)40(44)49-32/h12-15,17-19,24-25,27,30-39,43,45H,11,16,20-23H2,1-10H3/b13-12-,26-15-,29-14-
> <INCHI_KEY>
CAJDUHQNQRQATN-RINIZTRGSA-N
> <FORMULA>
C42H64O10
> <MOLECULAR_WEIGHT>
728.964
> <EXACT_MASS>
728.449948261
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_ATOM_COUNT>
116
> <JCHEM_AVERAGE_POLARIZABILITY>
82.17404772012115
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(10'Z,12'Z,16'Z)-6-(butan-2-yl)-9'-hydroxy-15'-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-7'-methoxy-5,6',10',14',16'-pentamethyl-5,6-dihydro-2',20'-dioxaspiro[pyran-2,21'-tricyclo[17.3.1.0^{4,9}]tricosane]-5',10',12',16'-tetraen-3'-one
> <ALOGPS_LOGP>
5.13
> <JCHEM_LOGP>
6.481082806333333
> <ALOGPS_LOGS>
-5.61
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.730323892876104
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.056900390979408
> <JCHEM_PKA_STRONGEST_BASIC>
-3.4233721636613117
> <JCHEM_POLAR_SURFACE_AREA>
122.14000000000003
> <JCHEM_REFRACTIVITY>
202.45920000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.81e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(10'Z,12'Z,16'Z)-9'-hydroxy-15'-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-7'-methoxy-5,6',10',14',16'-pentamethyl-6-(sec-butyl)-5,6-dihydro-2',20'-dioxaspiro[pyran-2,21'-tricyclo[17.3.1.0^{4,9}]tricosane]-5',10',12',16'-tetraen-3'-one
> <JCHEM_VEBER_RULE>
0
$$$$