[(1S,3R)-3-[(5R,8S,9S,10S,11R,12S,14R)-11,12-dihydroxy-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-1-[(2R)-3,3-dimethyloxiran-2-yl]butyl] acetate
PubChem CID: 100936567
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| Topological Polar Surface Area | 96.4 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,3R)-3-[(5R,8S,9S,10S,11R,12S,14R)-11,12-dihydroxy-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-1-[(2R)-3,3-dimethyloxiran-2-yl]butyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 4.3 |
| Molecular Formula | C32H50O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PGURRWRAZQDMEZ-UZJZKKKOSA-N |
| Fcsp3 | 0.875 |
| Logs | -3.453 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.673 |
| Compound Name | [(1S,3R)-3-[(5R,8S,9S,10S,11R,12S,14R)-11,12-dihydroxy-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-1-[(2R)-3,3-dimethyloxiran-2-yl]butyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 530.361 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 530.361 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 530.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.443625200000003 |
| Inchi | InChI=1S/C32H50O6/c1-17(16-20(37-18(2)33)27-29(5,6)38-27)19-10-14-31(8)23(19)24(35)25(36)26-30(7)13-12-22(34)28(3,4)21(30)11-15-32(26,31)9/h17,20-21,24-27,35-36H,10-16H2,1-9H3/t17-,20+,21+,24+,25+,26+,27-,30+,31+,32+/m1/s1 |
| Smiles | C[C@H](C[C@@H]([C@@H]1C(O1)(C)C)OC(=O)C)C2=C3[C@@H]([C@@H]([C@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@@]4([C@]3(CC2)C)C)(C)C)C)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alisma Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients