(2S,3R,4S,6Ar,6Br,8As,12As,14Br)-2,3-Dihydroxy-6B-(Hydroxymethyl)-4,6A,11,11,14B-Pentamethyl-1,2,3,4A,5,6,7,8,9,10,12,12A,14,14A-Tetradecahydropicene-4,8A-Dicarboxylic Acid
Representations & DB's id
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| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL1520610 | |
| PubChem: | 44202123 | |
| IUPAC: | (2S,3R,4S,6aR,6bR,8aS,12aS,14bR)-2,3-dihydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid | |
| Standard InChI: | InChI=1S/C30H46O7/c1-25(2)10-11-29(24(36)37)12-13-30(16-31)17(18(29)14-25)6-7-20-26(3)15-19(32)22(33)28(5,23(34)35)21(26)8-9-27(20,30)4/h6,18-22,31-33H,7-16H2,1-5H3,(H,34,35)(H,36,37)/t18-,19-,20?,21?,22-,26+,27+,28-,29-,30-/m0/s1 | |
| Standard InChI Key: | VGTALXLMFZXQSK-SORNOFNASA-N | |
| SMILES: | OC[C@@]12CC[C@@]3([C@H](C1=CCC1[C@@]2(C)CCC2[C@]1(C)C[C@@H]([C@@H]([C@@]2(C)C(=O)O)O)O)CC(CC3)(C)C)C(=O)O | |
Molecular propeties
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| AlogP: | 4.24 | |
|---|---|---|
| Hydrogen bonds acceptors: | 5 | |
| Hydrogen bonds donors: | 5 | |
| Rotatable bonds: | 3 | |
| Number of rings: | 5 | |
| Molecular Weight: | 518.32 | |
| Topological polar surface area: | 135 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 0.867 | |
| Number of carbons: | 30 | |