Mrv0541 02241208162D
31 35 0 0 0 0 999 V2000
-1.7008 -1.1619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9858 -1.5743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3437 -1.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2707 -0.3368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3121 -0.9199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7008 0.4881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7008 -0.3368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4144 0.0755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1294 -0.3368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1294 -1.1619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8445 -1.5743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9294 0.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9858 0.9005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2707 1.3130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4427 0.9005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4427 0.0755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4427 -0.7493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9452 -2.2069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4144 -1.5743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8850 -2.2069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1577 -0.3368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8713 0.0755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8713 0.9005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4847 1.4519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1491 2.2069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3296 2.1202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1577 1.3130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4894 1.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8445 1.8947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2918 1.2814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5475 0.4963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 7 1 0 0 0 0
1 19 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
4 12 1 0 0 0 0
4 16 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
7 12 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
10 19 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
15 27 1 0 0 0 0
16 17 1 0 0 0 0
16 21 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
23 27 1 0 0 0 0
24 25 1 0 0 0 0
24 30 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
M END
> <DATABASE_ID>
FDB013756
> <DATABASE_NAME>
foodb
> <SMILES>
CC(=C)C1CCC2(C)C1CCC1(C)C2CCC2C3(C)CCC(O)C(C)(C)C3CCC12C
> <INCHI_IDENTIFIER>
InChI=1S/C30H50O/c1-19(2)20-11-15-27(5)21(20)12-17-29(7)23(27)9-10-24-28(6)16-14-25(31)26(3,4)22(28)13-18-30(24,29)8/h20-25,31H,1,9-18H2,2-8H3
> <INCHI_KEY>
LFPVZIIPFONRSW-UHFFFAOYSA-N
> <FORMULA>
C30H50O
> <MOLECULAR_WEIGHT>
426.7174
> <EXACT_MASS>
426.386166222
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
54.09484979913826
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
1,2,9,14,18,18-hexamethyl-6-(prop-1-en-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosan-17-ol
> <ALOGPS_LOGP>
6.26
> <JCHEM_LOGP>
7.448046480999999
> <ALOGPS_LOGS>
-6.34
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
19.48943339017772
> <JCHEM_PKA_STRONGEST_BASIC>
-0.8351218351362649
> <JCHEM_POLAR_SURFACE_AREA>
20.23
> <JCHEM_REFRACTIVITY>
130.90829999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.95e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1,2,9,14,18,18-hexamethyl-6-(prop-1-en-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosan-17-ol
> <JCHEM_VEBER_RULE>
1
> <FOODB_ID>
FDB013756
> <GENERIC_NAME>
3-Epimoretenol
$$$$