Mrv0541 05161318002D
29 32 0 0 0 0 999 V2000
6.0409 -0.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3264 -1.8646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6119 0.1979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4685 -1.8646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8685 -2.0903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6135 -1.5147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8974 -1.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1830 -0.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7177 -0.0795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9107 0.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6678 0.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8608 0.3649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4825 -2.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0616 -1.9188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6755 -2.2618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7454 -1.7472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7796 -1.0356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3264 -1.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6119 -0.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4685 -1.0396 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9726 -0.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0345 -1.8203 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3586 -0.5211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7540 -0.6271 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4483 -0.3495 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6136 -1.3057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4206 -1.4772 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0004 -0.9626 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8415 -1.9918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8 7 1 0 0 0 0
10 9 1 0 0 0 0
12 11 1 0 0 0 0
15 13 1 0 0 0 0
16 14 1 0 0 0 0
18 1 1 0 0 0 0
18 2 1 0 0 0 0
19 3 2 0 0 0 0
19 7 1 0 0 0 0
19 18 1 0 0 0 0
20 4 1 1 0 0 0
20 8 1 0 0 0 0
21 9 2 0 0 0 0
21 17 1 0 0 0 0
22 13 1 0 0 0 0
22 17 1 0 0 0 0
23 10 2 0 0 0 0
24 11 1 0 0 0 0
24 20 1 6 0 0 0
25 12 1 6 0 0 0
25 23 1 0 0 0 0
26 14 1 0 0 0 0
26 23 1 0 0 0 0
27 5 1 6 0 0 0
27 15 1 0 0 0 0
27 21 1 0 0 0 0
27 26 1 0 0 0 0
28 6 1 6 0 0 0
28 16 1 0 0 0 0
28 24 1 0 0 0 0
28 25 1 0 0 0 0
22 29 1 6 0 0 0
M END
> <DATABASE_ID>
MMDBc0047883
> <DATABASE_NAME>
MIME
> <SMILES>
CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C
> <INCHI_IDENTIFIER>
InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9-10,18,20,22,24-26,29H,3,7-8,11-17H2,1-2,4-6H3/t20-,22+,24-,25+,26?,27+,28-/m1/s1
> <INCHI_KEY>
ZEPNVCGPJXYABB-CPGDAPNVSA-N
> <FORMULA>
C28H44O
> <MOLECULAR_WEIGHT>
396.6484
> <EXACT_MASS>
396.33921603
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
50.590309406688505
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,5S,11R,14R,15R)-2,15-dimethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-7,9-dien-5-ol
> <ALOGPS_LOGP>
7.64
> <JCHEM_LOGP>
6.646682834666668
> <ALOGPS_LOGS>
-5.82
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
18.270805421445605
> <JCHEM_PKA_STRONGEST_BASIC>
-1.3681497086596925
> <JCHEM_POLAR_SURFACE_AREA>
20.23
> <JCHEM_REFRACTIVITY>
125.79259999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.03e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,5S,11R,14R,15R)-2,15-dimethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-7,9-dien-5-ol
> <JCHEM_VEBER_RULE>
1
$$$$