Mrv1652309122214432D
33 37 0 0 1 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
-0.4733 -3.5409 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 2 0 0 0 0 0 0 0 0 0
0.7145 -5.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1270 -6.6809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1105 -5.9664 0.0000 O 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
2.3645 -5.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7770 -5.2520 0.0000 C 0 0 2 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
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
4.4270 -3.8230 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
7.3145 -4.5375 0.0000 O 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
6.8522 -5.5341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9337 -6.0644 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
3.6882 -6.0725 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
1 2 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 6 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
6 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 1 0 0 0
12 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
24 27 1 0 0 0 0
18 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
17 30 1 0 0 0 0
12 30 1 0 0 0 0
30 31 1 0 0 0 0
14 32 1 0 0 0 0
6 32 1 0 0 0 0
32 33 1 0 0 0 0
2 33 1 0 0 0 0
M END
> <DATABASE_ID>
NP0328870
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC34C)C2C1)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20?,21?,22?,23?,27?,28-,29?,30+/m1/s1
> <INCHI_KEY>
MIJYXULNPSFWEK-VWMTUPGMSA-N
> <FORMULA>
C30H48O3
> <MOLECULAR_WEIGHT>
456.711
> <EXACT_MASS>
456.360345406
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
81
> <JCHEM_AVERAGE_POLARIZABILITY>
54.909972084705586
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(4aS,6aS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid
> <JCHEM_LOGP>
6.594833433333333
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
19.489433291560097
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.744260336518661
> <JCHEM_PKA_STRONGEST_BASIC>
-0.835123022210091
> <JCHEM_POLAR_SURFACE_AREA>
57.53
> <JCHEM_REFRACTIVITY>
133.62449999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(4aS,6aS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$