[(2S,3S,9S,10R,13S,14R,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-3-hydroxy-10,13-dimethyl-6-oxo-1,2,3,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl] acetate
PubChem CID: 162889029
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| Topological Polar Surface Area | 104.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 935.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(2S,3S,9S,10R,13S,14R,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-3-hydroxy-10,13-dimethyl-6-oxo-1,2,3,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 3.8 |
| Molecular Formula | C29H44O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RMENLPCGRPPGAV-WKNPKPNOSA-N |
| Fcsp3 | 0.7931034482758621 |
| Logs | -4.494 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.909 |
| Compound Name | [(2S,3S,9S,10R,13S,14R,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-3-hydroxy-10,13-dimethyl-6-oxo-1,2,3,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 488.314 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 488.314 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 488.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.808023000000002 |
| Inchi | InChI=1S/C29H44O6/c1-16(2)7-10-26(33)29(6,34)25-9-8-19-18-13-22(31)21-14-23(32)24(35-17(3)30)15-28(21,5)20(18)11-12-27(19,25)4/h13-14,16,19-20,23-26,32-34H,7-12,15H2,1-6H3/t19-,20-,23-,24-,25-,26+,27-,28+,29+/m0/s1 |
| Smiles | CC(C)CC[C@H]([C@@](C)([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC(=O)C4=C[C@@H]([C@H](C[C@]34C)OC(=O)C)O)C)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Erigeron Annuus (Plant) Rel Props:Source_db:cmaup_ingredients