Mrv1652305152102122D
40 43 0 0 1 0 999 V2000
-0.2614 1.3445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8667 2.2215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4991 -2.0366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7787 -2.3755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7762 -2.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6900 0.0961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1741 0.4982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0119 -1.8210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8794 0.9189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0622 0.8060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3858 0.2675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9067 -1.9412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7188 -2.0864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4801 -1.0634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8779 0.2414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3142 -0.1943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5021 -0.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1629 -1.5264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0658 0.3866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5558 1.4573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6870 -1.8914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2030 0.3804 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7094 -0.2709 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1582 -0.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6264 -1.1653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2506 -1.4557 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5945 -0.9702 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5139 1.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0627 -1.6009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9703 -0.6798 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5339 -0.2441 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8142 -1.0201 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.1551 -2.5221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0076 1.7959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3312 1.2574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4067 -1.1154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8921 -0.3838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2157 -0.9223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5309 -2.2316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8748 -1.7461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10 9 1 0 0 0 0
11 9 1 0 0 0 0
13 12 1 0 0 0 0
17 16 1 0 0 0 0
18 14 1 0 0 0 0
19 15 1 0 0 0 0
20 1 1 0 0 0 0
20 2 1 0 0 0 0
20 10 2 0 0 0 0
21 3 1 0 0 0 0
22 11 1 1 0 0 0
23 14 1 0 0 0 0
23 22 1 1 0 0 0
24 15 1 0 0 0 0
25 12 1 0 0 0 0
25 24 2 0 0 0 0
26 13 1 0 0 0 0
27 16 1 0 0 0 0
28 22 1 0 0 0 0
29 4 1 0 0 0 0
29 5 1 0 0 0 0
29 26 1 0 0 0 0
29 27 1 0 0 0 0
30 6 1 6 0 0 0
30 17 1 0 0 0 0
30 24 1 0 0 0 0
30 26 1 0 0 0 0
31 7 1 6 0 0 0
31 19 1 0 0 0 0
31 23 1 0 0 0 0
32 8 1 1 0 0 0
32 18 1 0 0 0 0
32 25 1 0 0 0 0
32 31 1 0 0 0 0
33 21 2 0 0 0 0
34 28 2 0 0 0 0
35 28 1 0 0 0 0
36 21 1 0 0 0 0
27 36 1 1 0 0 0
22 37 1 6 0 0 0
23 38 1 1 0 0 0
26 39 1 1 0 0 0
27 40 1 6 0 0 0
M END
> <DATABASE_ID>
MMDBc0006800
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@](CCC=C(C)C)(C(O)=O)[C@@]1([H])CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@@]([H])(OC(C)=O)C(C)(C)[C@]1([H])CC3
> <INCHI_IDENTIFIER>
InChI=1S/C32H50O4/c1-20(2)10-9-11-22(28(34)35)23-14-18-32(8)25-12-13-26-29(4,5)27(36-21(3)33)16-17-30(26,6)24(25)15-19-31(23,32)7/h10,22-23,26-27H,9,11-19H2,1-8H3,(H,34,35)/t22-,23-,26+,27-,30-,31-,32+/m1/s1
> <INCHI_KEY>
FIWGZIBLJWZUEA-CAHOJKFZSA-N
> <FORMULA>
C32H50O4
> <MOLECULAR_WEIGHT>
498.748
> <EXACT_MASS>
498.37091009
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
86
> <JCHEM_AVERAGE_POLARIZABILITY>
59.99130512218861
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-2-[(2S,5R,7R,11R,14R,15R)-5-(acetyloxy)-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-6-methylhept-5-enoic acid
> <ALOGPS_LOGP>
7.21
> <JCHEM_LOGP>
7.083523348333333
> <ALOGPS_LOGS>
-5.78
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.851683115081631
> <JCHEM_PKA_STRONGEST_BASIC>
-7.0037788743780816
> <JCHEM_POLAR_SURFACE_AREA>
63.60000000000001
> <JCHEM_REFRACTIVITY>
145.3875
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.35e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(2S,5R,7R,11R,14R,15R)-5-(acetyloxy)-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-6-methylhept-5-enoic acid
> <JCHEM_VEBER_RULE>
0
$$$$