(3S,5R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-17-[(2S,4R,5S)-4,5,6-trihydroxy-6-methylheptan-2-yl]-1,2,3,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one
PubChem CID: 71722002
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL3919190 |
|---|---|
| Topological Polar Surface Area | 98.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 891.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (3S,5R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-17-[(2S,4R,5S)-4,5,6-trihydroxy-6-methylheptan-2-yl]-1,2,3,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one |
| Prediction Hob | 0.0 |
| Xlogp | 4.7 |
| Molecular Formula | C30H50O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DUNJAJOEGLAWRM-ZOMNKUQQSA-N |
| Fcsp3 | 0.9 |
| Logs | -2.436 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.653 |
| Compound Name | (3S,5R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-17-[(2S,4R,5S)-4,5,6-trihydroxy-6-methylheptan-2-yl]-1,2,3,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 490.366 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 490.366 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 490.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.5134950000000025 |
| Inchi | InChI=1S/C30H50O5/c1-17(15-22(32)25(34)27(4,5)35)18-9-13-30(8)20-16-21(31)24-26(2,3)23(33)11-12-28(24,6)19(20)10-14-29(18,30)7/h16-19,22-25,32-35H,9-15H2,1-8H3/t17-,18-,19-,22+,23-,24-,25-,28+,29-,30+/m0/s1 |
| Smiles | C[C@@H](C[C@H]([C@@H](C(C)(C)O)O)O)[C@@H]1CC[C@]2([C@]1(CC[C@H]3C2=CC(=O)[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Picrasma Quassioides (Plant) Rel Props:Source_db:cmaup_ingredients