(3R,5S,9S,10S,13R,14S,17R)-3,9,14-trihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one
PubChem CID: 162927360
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| Topological Polar Surface Area | 77.8 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 758.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (3R,5S,9S,10S,13R,14S,17R)-3,9,14-trihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one |
| Prediction Hob | 0.0 |
| Xlogp | 4.3 |
| Molecular Formula | C27H44O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VLVFQEPKPIFGQX-NVHRXXRXSA-N |
| Fcsp3 | 0.8888888888888888 |
| Logs | -5.246 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.419 |
| Compound Name | (3R,5S,9S,10S,13R,14S,17R)-3,9,14-trihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 432.324 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 432.324 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 432.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.913999000000001 |
| Inchi | InChI=1S/C27H44O4/c1-17(2)7-6-8-18(3)20-10-12-26(30)23-16-22(29)21-15-19(28)9-11-24(21,4)27(23,31)14-13-25(20,26)5/h16-21,28,30-31H,6-15H2,1-5H3/t18-,19-,20-,21-,24+,25-,26-,27-/m1/s1 |
| Smiles | C[C@H](CCCC(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]3(C2=CC(=O)[C@@H]4[C@@]3(CC[C@H](C4)O)C)O)C)O |
| 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