(3R,5R,9S,10S,13R,14R,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one
PubChem CID: 162901494
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| Topological Polar Surface Area | 37.3 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 663.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (3R,5R,9S,10S,13R,14R,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one |
| Prediction Hob | 0.0 |
| Xlogp | 7.2 |
| Molecular Formula | C27H44O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AVFLDWQHIWZEHL-YQMQXBQESA-N |
| Fcsp3 | 0.8888888888888888 |
| Logs | -6.602 |
| Rotatable Bond Count | 5.0 |
| Logd | 5.548 |
| Compound Name | (3R,5R,9S,10S,13R,14R,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 400.334 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 400.334 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 400.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.5426114 |
| Inchi | InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-16-25(29)24-15-19(28)11-13-27(24,5)23(20)12-14-26(21,22)4/h16-19,21-24,28H,6-15H2,1-5H3/t18-,19-,21-,22+,23-,24+,26-,27+/m1/s1 |
| Smiles | C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@@H]3C2=CC(=O)[C@H]4[C@]3(CC[C@H](C4)O)C)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