[(1S,3R)-1-[(2R)-3,3-dimethyloxiran-2-yl]-3-[(5R,8S,9S,10R,14R)-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: 101661275
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| Topological Polar Surface Area | 55.9 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 990.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,3R)-1-[(2R)-3,3-dimethyloxiran-2-yl]-3-[(5R,8S,9S,10R,14R)-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 |
| Prediction Hob | 0.0 |
| Xlogp | 6.6 |
| Molecular Formula | C32H50O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QPZAADXWHDZNFP-PVDPLZRQSA-N |
| Fcsp3 | 0.875 |
| Logs | -6.098 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.751 |
| Compound Name | [(1S,3R)-1-[(2R)-3,3-dimethyloxiran-2-yl]-3-[(5R,8S,9S,10R,14R)-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 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 498.371 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 498.371 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 498.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.675337600000002 |
| Inchi | InChI=1S/C32H50O4/c1-19(18-23(35-20(2)33)27-29(5,6)36-27)21-12-16-31(8)22(21)10-11-25-30(7)15-14-26(34)28(3,4)24(30)13-17-32(25,31)9/h19,23-25,27H,10-18H2,1-9H3/t19-,23+,24+,25+,27-,30+,31+,32+/m1/s1 |
| Smiles | C[C@H](C[C@@H]([C@@H]1C(O1)(C)C)OC(=O)C)C2=C3CC[C@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@@]4([C@]3(CC2)C)C)(C)C)C |
| 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