Mrv0541 02241212322D
31 35 0 0 0 0 999 V2000
-2.6923 -0.3320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4068 -0.7445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4068 -1.5695 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6923 -1.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9779 -1.5695 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9779 -0.7445 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2634 -0.3320 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2634 -1.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5489 -1.5695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5489 -0.7445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5489 0.9055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2634 0.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8800 0.9055 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1655 0.4930 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1655 -0.3320 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5944 -0.3320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5944 0.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1213 -1.9820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1655 1.3180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5945 2.1430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8800 1.7305 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3089 1.7305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0234 2.1430 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7379 1.7305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4523 2.1430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7379 0.9055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1655 2.1430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0234 2.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1655 -1.1570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9850 -2.3944 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9779 0.0805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 6 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
3 18 1 1 0 0 0
5 4 1 0 0 0 0
6 5 1 0 0 0 0
5 8 1 0 0 0 0
7 6 1 0 0 0 0
6 31 1 1 0 0 0
12 7 1 0 0 0 0
7 10 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 15 1 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
13 14 1 0 0 0 0
13 21 1 6 0 0 0
13 17 1 0 0 0 0
14 15 1 0 0 0 0
14 19 1 1 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
21 27 1 6 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
24 26 2 0 0 0 0
23 28 1 1 0 0 0
15 29 1 6 0 0 0
5 30 1 6 0 0 0
7 31 1 1 0 0 0
M END
> <DATABASE_ID>
FDB006225
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@@]12CCC3[C@@]4(C[C@]14CC[C@H](O)C2)CC[C@]1(C)[C@@H](CC[C@@]31C)[C@H](C)CC[C@@H](C)C(C)=C
> <INCHI_IDENTIFIER>
InChI=1S/C29H48O/c1-19(2)20(3)7-8-21(4)24-12-13-27(6)25-10-9-22-17-23(30)11-14-28(22)18-29(25,28)16-15-26(24,27)5/h20-25,30H,1,7-18H2,2-6H3/t20-,21-,22+,23+,24+,25?,26-,27+,28-,29+/m1/s1
> <INCHI_KEY>
NEYDVBKPEQZSBX-YSCDFPNXSA-N
> <FORMULA>
C29H48O
> <MOLECULAR_WEIGHT>
412.6908
> <EXACT_MASS>
412.370516158
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
52.63342769721866
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1S,3R,6S,8S,12S,15S,16R)-15-[(2R,5R)-5,6-dimethylhept-6-en-2-yl]-12,16-dimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-ol
> <ALOGPS_LOGP>
6.28
> <JCHEM_LOGP>
7.149641469666666
> <ALOGPS_LOGS>
-6.52
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
18.29637187629797
> <JCHEM_PKA_STRONGEST_BASIC>
-1.3569669413072667
> <JCHEM_POLAR_SURFACE_AREA>
20.23
> <JCHEM_REFRACTIVITY>
126.63959999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.26e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,6S,8S,12S,15S,16R)-15-[(2R,5R)-5,6-dimethylhept-6-en-2-yl]-12,16-dimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-ol
> <JCHEM_VEBER_RULE>
1
> <FOODB_ID>
FDB006225
> <GENERIC_NAME>
(24S)-14alpha,24-Dimethyl-9beta,19-cyclo-5alpha-cholest-25en-3beta-ol
$$$$