[(2S,3S,5R)-5-[(2R)-3,3-dimethyloxiran-2-yl]-3-[(5S,9S,10S,13S,14S,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxolan-2-yl] acetate
PubChem CID: 163052065
Connections displayed (default: 10).
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| Topological Polar Surface Area | 65.099 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1040.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(2S,3S,5R)-5-[(2R)-3,3-dimethyloxiran-2-yl]-3-[(5S,9S,10S,13S,14S,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxolan-2-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 6.3 |
| Molecular Formula | C32H48O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YIEYBMFKRXRFGE-MZFJINATSA-N |
| Fcsp3 | 0.875 |
| Logs | -5.248 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.631 |
| Compound Name | [(2S,3S,5R)-5-[(2R)-3,3-dimethyloxiran-2-yl]-3-[(5S,9S,10S,13S,14S,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxolan-2-yl] acetate |
| 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 | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.705032200000002 |
| Inchi | InChI=1S/C32H48O5/c1-18(33)35-27-19(17-23(36-27)26-29(4,5)37-26)20-11-15-32(8)22-9-10-24-28(2,3)25(34)13-14-30(24,6)21(22)12-16-31(20,32)7/h9,19-21,23-24,26-27H,10-17H2,1-8H3/t19-,20+,21+,23+,24+,26+,27+,30-,31-,32+/m0/s1 |
| Smiles | CC(=O)O[C@H]1[C@@H](C[C@@H](O1)[C@@H]2C(O2)(C)C)[C@H]3CC[C@]4([C@]3(CC[C@@H]5C4=CC[C@H]6[C@]5(CCC(=O)C6(C)C)C)C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Clematis Flammula (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Gentiana Lactea (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Hortia Arborea (Plant) Rel Props:Source_db:cmaup_ingredients