[(3R,5S,9S,10S,13R,14R,17S)-9-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-oxo-2,3,4,5,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
PubChem CID: 163047082
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| Topological Polar Surface Area | 63.6 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 814.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(3R,5S,9S,10S,13R,14R,17S)-9-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-oxo-2,3,4,5,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 6.3 |
| Molecular Formula | C29H46O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OCBFXDHZEHPMPM-LIMINADVSA-N |
| Fcsp3 | 0.8620689655172413 |
| Logs | -6.085 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.972 |
| Compound Name | [(3R,5S,9S,10S,13R,14R,17S)-9-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-oxo-2,3,4,5,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 458.34 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 458.34 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 458.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.216034600000002 |
| Inchi | InChI=1S/C29H46O4/c1-18(2)8-7-9-19(3)22-10-11-23-24-17-26(31)25-16-21(33-20(4)30)12-13-28(25,6)29(24,32)15-14-27(22,23)5/h17-19,21-23,25,32H,7-16H2,1-6H3/t19-,21-,22+,23+,25-,27-,28+,29-/m1/s1 |
| Smiles | C[C@H](CCCC(C)C)[C@@H]1CC[C@@H]2[C@@]1(CC[C@]3(C2=CC(=O)[C@@H]4[C@@]3(CC[C@H](C4)OC(=O)C)C)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hylotelephium Mingjinianum (Plant) Rel Props:Source_db:cmaup_ingredients