(2S)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-oxo-2-[(5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]butanoic acid
PubChem CID: 56673750
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| Compound Synonyms | CHEMBL1835387 |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 84.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | AMRCICCVHDCFMF-RYFPFRLZSA-N |
| Fcsp3 | 0.8333333333333334 |
| Rotatable Bond Count | 5.0 |
| Heavy Atom Count | 35.0 |
| Compound Name | (2S)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-oxo-2-[(5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]butanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 484.319 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 484.319 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 484.7 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (2S)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-oxo-2-[(5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]butanoic acid |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -5.721697400000002 |
| Inchi | InChI=1S/C30H44O5/c1-26(2)22-9-8-20-19(28(22,5)13-12-23(26)32)11-15-29(6)18(10-14-30(20,29)7)17(25(33)34)16-21(31)24-27(3,4)35-24/h8,17-19,22,24H,9-16H2,1-7H3,(H,33,34)/t17-,18-,19-,22-,24-,28+,29-,30+/m0/s1 |
| Smiles | C[C@]12CCC(=O)C([C@@H]1CC=C3[C@@H]2CC[C@@]4([C@@]3(CC[C@H]4[C@H](CC(=O)[C@H]5C(O5)(C)C)C(=O)O)C)C)(C)C |
| Xlogp | 5.1 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C30H44O5 |
- 1. Outgoing r'ship
FOUND_INto/from Dysoxylum Lenticellatum (Plant) Rel Props:Source_db:cmaup_ingredients