(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-formyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
PubChem CID: 137654051
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| Compound Synonyms | CHEMBL4094920 |
|---|---|
| Topological Polar Surface Area | 80.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-formyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 7.0 |
| Molecular Formula | C31H46O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SZCBEZBTGMAMQI-BDANYOJNSA-N |
| Fcsp3 | 0.8387096774193549 |
| Logs | -2.671 |
| Rotatable Bond Count | 3.0 |
| Logd | -0.226 |
| Compound Name | (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-formyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 498.335 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 498.335 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 498.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.564364800000002 |
| Inchi | InChI=1S/C31H46O5/c1-26(2)22-8-11-31(7)24(29(22,5)10-9-23(26)36-18-32)21(33)16-19-20-17-28(4,25(34)35)13-12-27(20,3)14-15-30(19,31)6/h16,18,20,22-24H,8-15,17H2,1-7H3,(H,34,35)/t20-,22-,23-,24+,27+,28-,29-,30+,31+/m0/s1 |
| Smiles | C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC=O)C)(C)C(=O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Inflata (Plant) Rel Props:Source_db:cmaup_ingredients