[(5R,6R,8R,9S,10R,13R,14S,15S,17R)-17-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6,14,17-trihydroxy-5-methoxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,15,16-octahydro-4H-cyclopenta[a]phenanthren-15-yl] acetate
PubChem CID: 134152728
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| Compound Synonyms | CHEMBL3978246 |
|---|---|
| Topological Polar Surface Area | 140.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1190.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(5R,6R,8R,9S,10R,13R,14S,15S,17R)-17-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6,14,17-trihydroxy-5-methoxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,15,16-octahydro-4H-cyclopenta[a]phenanthren-15-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 2.1 |
| Molecular Formula | C31H44O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HNZNFQMCLRGZAF-GCTWOZAGSA-N |
| Fcsp3 | 0.7741935483870968 |
| Logs | -4.387 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.697 |
| Compound Name | [(5R,6R,8R,9S,10R,13R,14S,15S,17R)-17-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6,14,17-trihydroxy-5-methoxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,15,16-octahydro-4H-cyclopenta[a]phenanthren-15-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 560.299 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 560.299 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 560.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.315540800000003 |
| Inchi | InChI=1S/C31H44O9/c1-16-13-22(40-26(35)17(16)2)18(3)29(36)15-25(39-19(4)32)31(37)21-14-24(34)30(38-7)11-8-9-23(33)28(30,6)20(21)10-12-27(29,31)5/h8-9,18,20-22,24-25,34,36-37H,10-15H2,1-7H3/t18-,20+,21-,22-,24-,25+,27-,28+,29-,30+,31-/m1/s1 |
| Smiles | CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@@]2(C[C@@H]([C@]3([C@@]2(CC[C@H]4[C@H]3C[C@H]([C@@]5([C@@]4(C(=O)C=CC5)C)OC)O)C)O)OC(=O)C)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Physalis Angulata (Plant) Rel Props:Source_db:cmaup_ingredients