Mrv2104 05262307302D
35 39 0 0 0 0 999 V2000
4.8541 -4.8915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9147 -4.8915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6278 0.4974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6699 -2.1970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5265 -3.4345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2876 -2.3771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9555 -4.2595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0989 -3.0220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3844 -2.6095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2410 -3.8470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3831 -0.5471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8120 -3.0220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3831 -1.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0976 -2.6095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2410 -1.3720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8120 -0.5470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3831 -2.1970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5265 -1.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8120 -1.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9554 -1.7845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6699 -3.8471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0988 -3.8471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9554 -2.6096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5672 0.4974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3844 -4.2596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0976 -0.1345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6699 -3.0221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5265 -2.6096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2409 -3.0221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0975 -1.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3314 -1.7845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6699 -1.3721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8133 -4.2596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8494 1.2727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2453 0.3542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9 8 1 0 0 0 0
10 7 1 0 0 0 0
13 11 1 0 0 0 0
14 12 1 0 0 0 0
18 15 2 0 0 0 0
19 16 1 0 0 0 0
19 18 1 0 0 0 0
20 15 1 0 0 0 0
21 7 1 0 0 0 0
22 8 1 0 0 0 0
23 20 1 0 0 0 0
25 1 1 0 0 0 0
25 2 1 0 0 0 0
25 21 1 0 0 0 0
25 22 1 0 0 0 0
26 3 1 0 0 0 0
26 11 1 0 0 0 0
26 16 1 0 0 0 0
26 24 1 0 0 0 0
27 4 1 0 0 0 0
27 9 1 0 0 0 0
27 21 1 0 0 0 0
27 23 1 0 0 0 0
28 5 1 0 0 0 0
28 12 1 0 0 0 0
28 18 1 0 0 0 0
29 6 1 0 0 0 0
29 10 1 0 0 0 0
29 23 1 0 0 0 0
29 28 1 0 0 0 0
30 13 1 0 0 0 0
30 14 1 0 0 0 0
30 17 1 0 0 0 0
30 19 1 0 0 0 0
31 17 1 0 0 0 0
32 20 2 0 0 0 0
33 22 1 0 0 0 0
34 24 2 0 0 0 0
35 24 1 0 0 0 0
M END
> <DATABASE_ID>
NP0336153
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC1(C)C(O)CCC2(C)C1CCC1(C)C2C(=O)C=C2C3CC(C)(CCC3(CO)CCC12C)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1/C30H46O5/c1-25(2)21-7-10-29(6)23(27(21,4)9-8-22(25)33)20(32)15-18-19-16-26(3,24(34)35)11-13-30(19,17-31)14-12-28(18,29)5/h15,19,21-23,31,33H,7-14,16-17H2,1-6H3,(H,34,35)
> <INCHI_KEY>
CWCIIDUCIPKOCX-UHFFFAOYNA-N
> <FORMULA>
C30H46O5
> <MOLECULAR_WEIGHT>
486.693
> <EXACT_MASS>
486.334524581
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
81
> <JCHEM_AVERAGE_POLARIZABILITY>
56.31950417466252
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
10-hydroxy-4a-(hydroxymethyl)-2,6a,6b,9,9,12a-hexamethyl-13-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylic acid
> <JCHEM_LOGP>
4.750556879666668
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
18.021145377041915
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.354847695915207
> <JCHEM_PKA_STRONGEST_BASIC>
-0.640884986269235
> <JCHEM_POLAR_SURFACE_AREA>
94.83
> <JCHEM_REFRACTIVITY>
136.04319999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
10-hydroxy-4a-(hydroxymethyl)-2,6a,6b,9,9,12a-hexamethyl-13-oxo-3,4,5,6,7,8,8a,10,11,12,12b,14b-dodecahydro-1H-picene-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$