(5R,10S,13S,14S,17R)-17-[(2S,3R,5S)-5-[(1R)-1,2-dihydroxy-2-methylpropyl]-2-ethoxy-3-hydroxyoxolan-3-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
PubChem CID: 134140000
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| Compound Synonyms | CHEMBL3921478 |
|---|---|
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (5R,10S,13S,14S,17R)-17-[(2S,3R,5S)-5-[(1R)-1,2-dihydroxy-2-methylpropyl]-2-ethoxy-3-hydroxyoxolan-3-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one |
| Prediction Hob | 0.0 |
| Xlogp | 3.8 |
| Molecular Formula | C32H50O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IXOPCDKHLUBIOY-BQHBLXIKSA-N |
| Fcsp3 | 0.84375 |
| Logs | -4.099 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.453 |
| Compound Name | (5R,10S,13S,14S,17R)-17-[(2S,3R,5S)-5-[(1R)-1,2-dihydroxy-2-methylpropyl]-2-ethoxy-3-hydroxyoxolan-3-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 530.361 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 530.361 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 530.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.175725200000002 |
| Inchi | InChI=1S/C32H50O6/c1-9-37-26-32(36,18-21(38-26)25(34)28(4,5)35)23-13-17-30(7)20-10-11-22-27(2,3)24(33)14-15-29(22,6)19(20)12-16-31(23,30)8/h10,12,21-23,25-26,34-36H,9,11,13-18H2,1-8H3/t21-,22-,23+,25+,26-,29+,30+,31-,32+/m0/s1 |
| Smiles | CCO[C@@H]1[C@@](C[C@H](O1)[C@H](C(C)(C)O)O)([C@@H]2CC[C@]3([C@]2(CC=C4C3=CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Picrasma Quassioides (Plant) Rel Props:Source_db:cmaup_ingredients