Mrv0541 02241203482D
32 35 0 0 1 0 999 V2000
12.6730 -6.9079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2250 -7.5210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9701 -8.3056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5221 -8.9186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2672 -9.7033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8192 -10.3164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5643 -11.1010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7797 -11.3559 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.7797 -12.1810 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.0651 -12.5935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3507 -12.1810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6362 -12.5935 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.6362 -13.4185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9217 -13.8310 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.2073 -13.4185 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2073 -12.5935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9217 -12.1810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4928 -13.8310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3342 -14.5454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5092 -14.5454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3507 -13.8310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0651 -13.4185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6362 -11.7685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3507 -11.3559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0651 -10.9434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5643 -12.4359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0492 -11.7685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9241 -12.9932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6248 -13.4052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9241 -10.5437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6262 -10.1449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0320 -7.3494 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
2 32 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
6 31 1 0 0 0 0
7 8 1 0 0 0 0
7 27 1 0 0 0 0
8 9 1 0 0 0 0
8 25 1 0 0 0 0
8 30 1 1 0 0 0
9 10 1 0 0 0 0
9 26 1 0 0 0 0
9 28 1 6 0 0 0
10 11 2 0 0 0 0
10 22 1 0 0 0 0
11 12 1 0 0 0 0
11 24 1 0 0 0 0
12 13 1 0 0 0 0
12 17 1 0 0 0 0
12 23 1 1 0 0 0
13 14 1 0 0 0 0
13 21 1 0 0 0 0
14 15 1 0 0 0 0
14 19 1 6 0 0 0
14 20 1 1 0 0 0
15 16 1 0 0 0 0
15 18 1 1 0 0 0
16 17 1 0 0 0 0
21 22 1 0 0 0 0
24 25 1 0 0 0 0
26 27 1 0 0 0 0
28 29 1 0 0 0 0
M END
> <DATABASE_ID>
FDB030472
> <DATABASE_NAME>
foodb
> <SMILES>
CC(C)CCCC(C)C1CC[C@@]2(CO)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)C1CC3
> <INCHI_IDENTIFIER>
InChI=1S/C30H52O2/c1-20(2)9-8-10-21(3)22-14-18-30(19-31)24-11-12-25-27(4,5)26(32)15-16-28(25,6)23(24)13-17-29(22,30)7/h20-22,25-26,31-32H,8-19H2,1-7H3/t21?,22?,25?,26-,28+,29+,30+/m0/s1
> <INCHI_KEY>
SJPDNXKPBQHPMZ-XQVXCQOBSA-N
> <FORMULA>
C30H52O2
> <MOLECULAR_WEIGHT>
444.7327
> <EXACT_MASS>
444.396730908
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_AVERAGE_POLARIZABILITY>
56.16855205870014
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,5S,11S,15R)-11-(hydroxymethyl)-2,6,6,15-tetramethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-5-ol
> <ALOGPS_LOGP>
6.77
> <JCHEM_LOGP>
6.8314808456666665
> <ALOGPS_LOGS>
-5.74
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
19.553786825956404
> <JCHEM_PKA_STRONGEST_ACIDIC>
19.425120146711265
> <JCHEM_PKA_STRONGEST_BASIC>
-0.5331720632031843
> <JCHEM_POLAR_SURFACE_AREA>
40.46
> <JCHEM_REFRACTIVITY>
135.4694
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.18e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,5S,11S,15R)-11-(hydroxymethyl)-2,6,6,15-tetramethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-5-ol
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB030472
> <GENERIC_NAME>
4,4-dimethyl-14α-hydroxymethyl-5α-cholesta-8-en-3β-ol
$$$$