Mrv1652309112117572D
30 34 0 0 0 0 999 V2000
0.4452 -3.0106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3020 -3.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1105 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3020 -5.2520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1270 -5.2520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5395 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1270 -3.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3645 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7770 -3.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6020 -3.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0145 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8395 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2520 -3.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0770 -3.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4895 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0770 -5.2520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2520 -5.2520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8395 -5.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0145 -5.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6020 -5.2520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7770 -5.2520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3645 -5.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5395 -5.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1895 -5.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6882 -6.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7766 -5.6892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1058 -6.0765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3145 -4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4270 -3.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4733 -3.5409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 7 1 0 0 0 0
2 7 1 0 0 0 0
6 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
12 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
11 20 1 0 0 0 0
20 21 1 0 0 0 0
8 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
5 23 1 0 0 0 0
21 24 1 0 0 0 0
20 25 1 0 0 0 0
16 26 1 0 0 0 0
16 27 1 0 0 0 0
15 28 1 0 0 0 0
12 29 1 0 0 0 0
2 30 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0255938
> <DATABASE_NAME>
hmdb
> <SMILES>
CC1(C)CCC2=C(C1)C1CCC3C4(C)CCC(O)C(C)(C)C4CCC3(C)C1(C)CC2
> <INCHI_IDENTIFIER>
InChI=1S/C29H48O/c1-25(2)14-10-19-11-16-28(6)21(20(19)18-25)8-9-23-27(5)15-13-24(30)26(3,4)22(27)12-17-29(23,28)7/h21-24,30H,8-18H2,1-7H3
> <INCHI_KEY>
BYIIDRHXMCRKPL-UHFFFAOYSA-N
> <FORMULA>
C29H48O
> <MOLECULAR_WEIGHT>
412.702
> <EXACT_MASS>
412.370516166
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
78
> <JCHEM_AVERAGE_POLARIZABILITY>
52.55052274703627
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,9,10,11,12,12b,13,14,14a,14b-icosahydropicen-3-ol
> <ALOGPS_LOGP>
6.56
> <JCHEM_LOGP>
7.059435889666666
> <ALOGPS_LOGS>
-6.18
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
19.489433390176508
> <JCHEM_PKA_STRONGEST_BASIC>
-0.8351218351367943
> <JCHEM_POLAR_SURFACE_AREA>
20.23
> <JCHEM_REFRACTIVITY>
127.16559999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.74e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
4,4,6a,6b,11,11,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,12,12b,13,14,14a-tetradecahydro-1H-picen-3-ol
> <JCHEM_VEBER_RULE>
1
$$$$