[(1S,3R)-1-[(2R)-3,3-dimethyloxiran-2-yl]-3-[(8S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]butyl] acetate
PubChem CID: 45479860
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| Compound Synonyms | MLS002473250, SMR001397337 |
|---|---|
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1050.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1S,3R)-1-[(2R)-3,3-dimethyloxiran-2-yl]-3-[(8S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]butyl] acetate, acetate |
| Prediction Hob | 0.0 |
| Molecular Formula | C34H53O7- |
| Prediction Swissadme | 0.0 |
| Inchi Key | WMXVAVICMBHNJA-SMZLEHDLSA-M |
| Fcsp3 | 0.8529411764705882 |
| Logs | -5.117 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.071 |
| Compound Name | [(1S,3R)-1-[(2R)-3,3-dimethyloxiran-2-yl]-3-[(8S,10S,11S,14R)-11-hydroxy-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]butyl] acetate, acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 573.379 |
| Formal Charge | -1.0 |
| Monoisotopic Mass | 573.379 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 573.8 |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.209904200000003 |
| Inchi | InChI=1S/C32H50O5.C2H4O2/c1-18(16-23(36-19(2)33)27-29(5,6)37-27)20-10-14-31(8)21(20)17-22(34)26-30(7)13-12-25(35)28(3,4)24(30)11-15-32(26,31)9, 1-2(3)4/h18,22-24,26-27,34H,10-17H2,1-9H3, 1H3,(H,3,4)/p-1/t18-,22+,23+,24?,26?,27-,30+,31+,32+, /m1./s1 |
| Smiles | C[C@H](C[C@@H]([C@@H]1C(O1)(C)C)OC(=O)C)C2=C3C[C@@H](C4[C@]5(CCC(=O)C(C5CC[C@@]4([C@]3(CC2)C)C)(C)C)C)O.CC(=O)[O-] |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alisma Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients