methyl 2-[(4aS,4bS,5S,8aR,9S)-5,9-diacetyloxy-8a-hydroxy-1,4b,8,8-tetramethyl-3-oxo-4,4a,5,6,7,9-hexahydrophenanthren-2-yl]acetate
PubChem CID: 71725618
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| Compound Synonyms | CHEMBL2386701 |
|---|---|
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 957.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl 2-[(4aS,4bS,5S,8aR,9S)-5,9-diacetyloxy-8a-hydroxy-1,4b,8,8-tetramethyl-3-oxo-4,4a,5,6,7,9-hexahydrophenanthren-2-yl]acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C25H34O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YTZARYJQPZLCDE-LZDJTLFVSA-N |
| Fcsp3 | 0.68 |
| Logs | -4.02 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.274 |
| Compound Name | methyl 2-[(4aS,4bS,5S,8aR,9S)-5,9-diacetyloxy-8a-hydroxy-1,4b,8,8-tetramethyl-3-oxo-4,4a,5,6,7,9-hexahydrophenanthren-2-yl]acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 462.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 462.225 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 462.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1088418000000013 |
| Inchi | InChI=1S/C25H34O8/c1-13-16-10-21(33-15(3)27)25(30)23(4,5)9-8-20(32-14(2)26)24(25,6)18(16)12-19(28)17(13)11-22(29)31-7/h10,18,20-21,30H,8-9,11-12H2,1-7H3/t18-,20-,21-,24-,25+/m0/s1 |
| Smiles | CC1=C(C(=O)C[C@H]2C1=C[C@@H]([C@@]3([C@@]2([C@H](CCC3(C)C)OC(=O)C)C)O)OC(=O)C)CC(=O)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Caesalpinia Minax (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all