(1R,4S,5R,9S,10R,13S,14S,17S)-17-[(2S)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-oxobutan-2-yl]-1-hydroxy-4-(hydroxymethyl)-4,10,13,14-tetramethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID: 15894667
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| Topological Polar Surface Area | 87.1 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 968.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1R,4S,5R,9S,10R,13S,14S,17S)-17-[(2S)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-oxobutan-2-yl]-1-hydroxy-4-(hydroxymethyl)-4,10,13,14-tetramethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 4.7 |
| Is Pains | False |
| Molecular Formula | C30H46O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BSHJLQQNFATZFT-UHUHJXBZSA-N |
| Fcsp3 | 0.8666666666666667 |
| Rotatable Bond Count | 5.0 |
| Compound Name | (1R,4S,5R,9S,10R,13S,14S,17S)-17-[(2S)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-oxobutan-2-yl]-1-hydroxy-4-(hydroxymethyl)-4,10,13,14-tetramethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 486.335 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 486.335 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 486.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.494796600000002 |
| Inchi | InChI=1S/C30H46O5/c1-17(14-21(32)25-26(2,3)35-25)18-10-12-29(6)19-8-9-22-27(4,16-31)23(33)15-24(34)30(22,7)20(19)11-13-28(18,29)5/h8,17-18,20,22,24-25,31,34H,9-16H2,1-7H3/t17-,18-,20-,22-,24+,25-,27+,28-,29+,30+/m0/s1 |
| Smiles | C[C@@H](CC(=O)[C@H]1C(O1)(C)C)[C@@H]2CC[C@]3([C@]2(CC[C@H]4C3=CC[C@@H]5[C@@]4([C@@H](CC(=O)[C@]5(C)CO)O)C)C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dysoxylum Macranthum (Plant) Rel Props:Source_db:cmaup_ingredients