(3S,5R,9R,10R,13S,14S,17S)-17-[(2R,3S,5R)-2-ethoxy-5-(2-methylprop-1-enyl)oxolan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID: 134149938
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| Compound Synonyms | CHEMBL3967881 |
|---|---|
| Topological Polar Surface Area | 38.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 883.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (3S,5R,9R,10R,13S,14S,17S)-17-[(2R,3S,5R)-2-ethoxy-5-(2-methylprop-1-enyl)oxolan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol |
| Prediction Hob | 0.0 |
| Xlogp | 8.1 |
| Molecular Formula | C32H52O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GFDBSJQONAWUEC-ULUYUSSQSA-N |
| Fcsp3 | 0.875 |
| Logs | -6.491 |
| Rotatable Bond Count | 4.0 |
| Logd | 5.67 |
| Compound Name | (3S,5R,9R,10R,13S,14S,17S)-17-[(2R,3S,5R)-2-ethoxy-5-(2-methylprop-1-enyl)oxolan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 484.392 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 484.392 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 484.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.665643000000002 |
| Inchi | InChI=1S/C32H52O3/c1-9-34-28-22(19-21(35-28)18-20(2)3)23-12-16-32(8)25-10-11-26-29(4,5)27(33)14-15-30(26,6)24(25)13-17-31(23,32)7/h10,18,21-24,26-28,33H,9,11-17,19H2,1-8H3/t21-,22-,23-,24-,26-,27-,28+,30+,31-,32+/m0/s1 |
| Smiles | CCO[C@H]1[C@@H](C[C@@H](O1)C=C(C)C)[C@@H]2CC[C@]3([C@]2(CC[C@H]4C3=CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)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