(2S,4aS,6aR,6aR,6bR,7S,8aR,12aS,14bR)-7-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxylic acid
PubChem CID: 137633443
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| Compound Synonyms | CHEMBL4068313 |
|---|---|
| Topological Polar Surface Area | 91.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1040.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2S,4aS,6aR,6aR,6bR,7S,8aR,12aS,14bR)-7-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 4.8 |
| Molecular Formula | C30H44O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZKKYLKFYKWOADW-XLWNCKIFSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -4.891 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.935 |
| Compound Name | (2S,4aS,6aR,6aR,6bR,7S,8aR,12aS,14bR)-7-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 484.319 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 484.319 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 484.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.777797400000002 |
| Inchi | InChI=1S/C30H44O5/c1-25(2)20-15-22(33)30(7)23(28(20,5)9-8-21(25)32)19(31)14-17-18-16-27(4,24(34)35)11-10-26(18,3)12-13-29(17,30)6/h14,18,20,22-23,33H,8-13,15-16H2,1-7H3,(H,34,35)/t18-,20-,22-,23+,26+,27-,28-,29+,30+/m0/s1 |
| Smiles | C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CCC(=O)C([C@@H]5C[C@@H]([C@]4([C@@]3(CC2)C)C)O)(C)C)C)(C)C(=O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Inflata (Plant) Rel Props:Source_db:cmaup_ingredients