[(5R,6R,8R,9S,10R,13R,14S,15S,17R)-17-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-5,6,14,17-tetrahydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,15,16-octahydro-4H-cyclopenta[a]phenanthren-15-yl] acetate
PubChem CID: 85470089
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| Compound Synonyms | CHEMBL3923929 |
|---|---|
| Topological Polar Surface Area | 151.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1170.0 |
| 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]-5,6,14,17-tetrahydroxy-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 | 1.6 |
| Molecular Formula | C30H42O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | URZHQDOZWJFQSH-SXLGBMPDSA-N |
| Fcsp3 | 0.7666666666666667 |
| Logs | -1.766 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.112 |
| 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]-5,6,14,17-tetrahydroxy-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 | 546.283 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 546.283 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 546.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.960673400000002 |
| Inchi | InChI=1S/C30H42O9/c1-15-12-21(39-25(34)16(15)2)17(3)29(36)14-24(38-18(4)31)30(37)20-13-23(33)28(35)10-7-8-22(32)27(28,6)19(20)9-11-26(29,30)5/h7-8,17,19-21,23-24,33,35-37H,9-14H2,1-6H3/t17-,19+,20-,21-,23-,24+,26-,27+,28+,29-,30-/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)O)O)C)O)OC(=O)C)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Physalis Angulata (Plant) Rel Props:Source_db:cmaup_ingredients