Mrv2104 05262303522D
36 40 0 0 0 0 999 V2000
-3.1616 0.7523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8761 0.3398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8761 -0.4852 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1616 -0.8977 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4471 -0.4852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4471 0.3398 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7327 0.7523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7327 -0.8977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0182 -0.4852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0182 0.3398 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0182 1.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7327 1.5774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3037 0.7523 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3037 1.5774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4107 1.9899 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4107 0.3398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1252 0.7523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1252 1.5774 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1252 3.2274 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4107 2.8149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8397 1.9899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8397 2.8149 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5905 -0.8977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1616 -1.7227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8761 -1.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4471 1.1648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0182 1.1648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3037 -0.0727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8397 1.1649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1252 4.0524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4107 3.6399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4471 -2.1352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4107 1.1649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5542 3.2274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8397 4.4649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4107 4.4649 0.0000 O 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
3 4 1 0 0 0 0
4 5 1 0 0 0 0
1 6 1 0 0 0 0
7 6 1 0 0 0 0
6 5 1 0 0 0 0
5 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
12 7 1 0 0 0 0
7 10 1 0 0 0 0
10 13 1 0 0 0 0
11 12 1 0 0 0 0
11 14 2 0 0 0 0
13 16 1 0 0 0 0
14 13 1 0 0 0 0
15 14 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 21 1 0 0 0 0
15 18 1 0 0 0 0
20 15 1 0 0 0 0
19 20 1 0 0 0 0
21 22 1 0 0 0 0
19 22 1 0 0 0 0
3 23 1 1 0 0 0
4 24 1 1 0 0 0
4 25 1 6 0 0 0
6 26 1 1 0 0 0
10 27 1 1 0 0 0
13 28 1 6 0 0 0
18 29 1 1 0 0 0
19 30 1 6 0 0 0
19 31 1 1 0 0 0
24 32 1 0 0 0 0
15 33 1 1 0 0 0
22 34 1 6 0 0 0
30 35 1 0 0 0 0
30 36 2 0 0 0 0
M END
> <DATABASE_ID>
NP0335381
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H][C@@]12C[C@@](C)([C@H](O)C[C@]1(C)CC[C@]1(C)C2=CCC2[C@@]3(C)CC[C@H](O)[C@](C)(CO)C3CC[C@@]12C)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1/C30H48O5/c1-25-13-14-29(5)18(19(25)15-27(3,24(34)35)23(33)16-25)7-8-21-26(2)11-10-22(32)28(4,17-31)20(26)9-12-30(21,29)6/h7,19-23,31-33H,8-17H2,1-6H3,(H,34,35)/t19-,20?,21?,22-,23+,25-,26-,27-,28+,29+,30+/s2
> <INCHI_KEY>
ZXWLSOQCDSAYHO-QJWBBNRINA-N
> <FORMULA>
C30H48O5
> <MOLECULAR_WEIGHT>
488.709
> <EXACT_MASS>
488.350174646
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
83
> <JCHEM_AVERAGE_POLARIZABILITY>
56.5719084135617
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R,4aS,6aS,6bR,9S,10S,12aR,14bR)-3,10-dihydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-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>
4.083251209666667
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
14.28185951576342
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.4785555772688515
> <JCHEM_PKA_STRONGEST_BASIC>
-2.7854425934406057
> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001
> <JCHEM_REFRACTIVITY>
136.9147
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4aS,6aS,6bR,9S,10S,12aR,14bR)-3,10-dihydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$