Mrv1652308122017252D
31 34 0 0 0 0 999 V2000
9999.976110001.2192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9997.8390 9999.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9995.6978 9997.9037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9998.5515 9998.7390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9999.9761 9998.7390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9997.1260 9999.5578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9996.4115 9999.1453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9996.4115 9998.3202 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9997.1260 9997.9078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9997.8374 9999.1453 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9997.8374 9998.3202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9998.5518 9997.9078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9999.2664 9998.3202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9999.264410000.8030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9998.549910000.3906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9998.5499 9999.5655 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9999.2644 9999.1531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9999.978910000.3905 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9999.9787 9999.5656 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10000.7634 9999.3106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10001.2483 9999.9779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10000.763410000.6455 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10000.763410001.4705 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10001.479210001.8810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10002.192710001.4705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10002.908510001.8810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10003.624210001.4705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10004.337810001.8810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10003.624210000.6455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10000.049910001.8810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10001.479210001.0560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 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
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
8 3 1 1 0 0 0
6 10 1 0 0 0 0
9 11 1 0 0 0 0
10 2 1 1 0 0 0
16 10 1 0 0 0 0
13 17 2 0 0 0 0
16 4 1 6 0 0 0
22 23 1 0 0 0 0
22 31 1 6 0 0 0
23 24 1 0 0 0 0
23 30 1 6 0 0 0
24 25 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
27 29 1 0 0 0 0
22 18 1 0 0 0 0
22 21 1 0 0 0 0
14 18 1 0 0 0 0
17 19 1 0 0 0 0
19 5 1 6 0 0 0
18 1 1 1 0 0 0
M END
> <DATABASE_ID>
MMDBc0049997
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9-10,18-19,21,23-25,28H,6-8,11-17H2,1-5H3/t19-,21+,23-,24+,25+,26+,27-/m1/s1
> <INCHI_KEY>
UCTLRSWJYQTBFZ-DDPQNLDTSA-N
> <FORMULA>
C27H44O
> <MOLECULAR_WEIGHT>
384.6377
> <EXACT_MASS>
384.33921603
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
72
> <JCHEM_AVERAGE_POLARIZABILITY>
50.01447282690572
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1S,2R,5S,11R,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-7,9-dien-5-ol
> <ALOGPS_LOGP>
7.30
> <JCHEM_LOGP>
6.707309549333335
> <ALOGPS_LOGS>
-6.41
> <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>
121.46649999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.48e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,11R,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-7,9-dien-5-ol
> <JCHEM_VEBER_RULE>
1
$$$$