(10R,13S,14S,17S)-17-[(2S,3S,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-ethoxyoxolan-3-yl]-4,4,10,13,14-pentamethyl-1,2,12,15,16,17-hexahydrocyclopenta[a]phenanthren-3-one
PubChem CID: 134139973
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| Compound Synonyms | CHEMBL3920372 |
|---|---|
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1070.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (10R,13S,14S,17S)-17-[(2S,3S,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-ethoxyoxolan-3-yl]-4,4,10,13,14-pentamethyl-1,2,12,15,16,17-hexahydrocyclopenta[a]phenanthren-3-one |
| Prediction Hob | 0.0 |
| Xlogp | 4.8 |
| Molecular Formula | C32H48O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WRCFKQIYMZPBDN-AWADJOPHSA-N |
| Fcsp3 | 0.78125 |
| Logs | -4.504 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.6 |
| Compound Name | (10R,13S,14S,17S)-17-[(2S,3S,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-ethoxyoxolan-3-yl]-4,4,10,13,14-pentamethyl-1,2,12,15,16,17-hexahydrocyclopenta[a]phenanthren-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 512.35 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 512.35 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 512.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.687732200000003 |
| Inchi | InChI=1S/C32H48O5/c1-9-36-27-19(18-23(37-27)26(34)29(4,5)35)20-12-16-32(8)22-10-11-24-28(2,3)25(33)14-15-30(24,6)21(22)13-17-31(20,32)7/h10-11,13,19-20,23,26-27,34-35H,9,12,14-18H2,1-8H3/t19-,20-,23+,26-,27-,30+,31-,32+/m0/s1 |
| Smiles | CCO[C@@H]1[C@@H](C[C@@H](O1)[C@@H](C(C)(C)O)O)[C@@H]2CC[C@]3([C@]2(CC=C4C3=CC=C5[C@@]4(CCC(=O)C5(C)C)C)C)C |
| 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