(1R)-1-[(2S,4S,5R)-5-ethoxy-4-[(3S,5R,10S,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-yl]-2-methylpropane-1,2-diol
PubChem CID: 134137214
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| Compound Synonyms | CHEMBL3893459 |
|---|---|
| Topological Polar Surface Area | 79.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 966.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1R)-1-[(2S,4S,5R)-5-ethoxy-4-[(3S,5R,10S,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-yl]-2-methylpropane-1,2-diol |
| Prediction Hob | 0.0 |
| Xlogp | 5.3 |
| Molecular Formula | C32H52O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VIDIPFNOCBISLB-BXXSSMSCSA-N |
| Fcsp3 | 0.875 |
| Logs | -3.362 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.401 |
| Compound Name | (1R)-1-[(2S,4S,5R)-5-ethoxy-4-[(3S,5R,10S,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-yl]-2-methylpropane-1,2-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 516.381 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 516.381 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 516.799 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.071830600000002 |
| Inchi | InChI=1S/C32H52O5/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/h10,13,19-20,23-27,33-35H,9,11-12,14-18H2,1-8H3/t19-,20-,23-,24-,25-,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[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