[(2S,3R,5S,8R,9S,10S,13R,14S,17R)-2,5-diacetyloxy-10-formyl-14-hydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
PubChem CID: 162661590
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| Compound Synonyms | CHEMBL4764669 |
|---|---|
| Topological Polar Surface Area | 143.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1190.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(2S,3R,5S,8R,9S,10S,13R,14S,17R)-2,5-diacetyloxy-10-formyl-14-hydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C30H38O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DVNCUYADCHDELL-IXMRLRNZSA-N |
| Fcsp3 | 0.7 |
| Logs | -3.773 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.278 |
| Compound Name | [(2S,3R,5S,8R,9S,10S,13R,14S,17R)-2,5-diacetyloxy-10-formyl-14-hydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 558.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 558.246 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 558.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.262768800000002 |
| Inchi | InChI=1S/C30H38O10/c1-17(32)38-24-13-28(16-31)22-7-10-27(4)21(20-5-6-26(35)37-15-20)9-12-30(27,36)23(22)8-11-29(28,40-19(3)34)14-25(24)39-18(2)33/h5-6,15-16,21-25,36H,7-14H2,1-4H3/t21-,22+,23-,24+,25-,27-,28+,29+,30+/m1/s1 |
| Smiles | CC(=O)O[C@@H]1C[C@]2(CC[C@@H]3[C@@H]([C@]2(C[C@@H]1OC(=O)C)C=O)CC[C@]4([C@@]3(CC[C@@H]4C5=COC(=O)C=C5)O)C)OC(=O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Melianthus Major (Plant) Rel Props:Source_db:cmaup_ingredients