(2R)-4,5-dimethyl-2-[(1S)-1-[(5R,6R,8R,9S,10R,13R,14S,15R)-5,6,14-trihydroxy-15-methoxy-10,13-dimethyl-1-oxo-4,6,7,8,9,11,12,15-octahydrocyclopenta[a]phenanthren-17-yl]ethyl]-2,3-dihydropyran-6-one
PubChem CID: 134132220
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| Compound Synonyms | CHEMBL3908045 |
|---|---|
| Topological Polar Surface Area | 113.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1090.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (2R)-4,5-dimethyl-2-[(1S)-1-[(5R,6R,8R,9S,10R,13R,14S,15R)-5,6,14-trihydroxy-15-methoxy-10,13-dimethyl-1-oxo-4,6,7,8,9,11,12,15-octahydrocyclopenta[a]phenanthren-17-yl]ethyl]-2,3-dihydropyran-6-one |
| Prediction Hob | 0.0 |
| Xlogp | 1.9 |
| Molecular Formula | C29H40O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UYJIBLRUKUGUHN-WCJGYVFRSA-N |
| Fcsp3 | 0.7241379310344828 |
| Logs | -4.529 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.359 |
| Compound Name | (2R)-4,5-dimethyl-2-[(1S)-1-[(5R,6R,8R,9S,10R,13R,14S,15R)-5,6,14-trihydroxy-15-methoxy-10,13-dimethyl-1-oxo-4,6,7,8,9,11,12,15-octahydrocyclopenta[a]phenanthren-17-yl]ethyl]-2,3-dihydropyran-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 500.277 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 500.277 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 500.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.942918400000002 |
| Inchi | InChI=1S/C29H40O7/c1-15-12-21(36-25(32)16(15)2)17(3)19-14-24(35-6)29(34)20-13-23(31)28(33)10-7-8-22(30)27(28,5)18(20)9-11-26(19,29)4/h7-8,14,17-18,20-21,23-24,31,33-34H,9-13H2,1-6H3/t17-,18-,20+,21+,23+,24+,26+,27-,28-,29+/m0/s1 |
| Smiles | CC1=C(C(=O)O[C@H](C1)[C@@H](C)C2=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)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