(3R,4S,5S,6R)-5-hydroxy-6-[(1R)-1-hydroxy-1-[(8R,9S,10R,13R,14R,17S)-14-hydroxy-10,13-dimethyl-1-oxo-7,8,9,11,12,15,16,17-octahydro-4H-cyclopenta[a]phenanthren-17-yl]ethyl]-4-(hydroxymethyl)-3-methyloxan-2-one
PubChem CID: 145976934
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| Compound Synonyms | CHEMBL4207282 |
|---|---|
| Topological Polar Surface Area | 124.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 988.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (3R,4S,5S,6R)-5-hydroxy-6-[(1R)-1-hydroxy-1-[(8R,9S,10R,13R,14R,17S)-14-hydroxy-10,13-dimethyl-1-oxo-7,8,9,11,12,15,16,17-octahydro-4H-cyclopenta[a]phenanthren-17-yl]ethyl]-4-(hydroxymethyl)-3-methyloxan-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 2.4 |
| Molecular Formula | C28H40O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SSEUSATUQYSFDI-ANQYCLCFSA-N |
| Fcsp3 | 0.7857142857142857 |
| Logs | -4.198 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.062 |
| Compound Name | (3R,4S,5S,6R)-5-hydroxy-6-[(1R)-1-hydroxy-1-[(8R,9S,10R,13R,14R,17S)-14-hydroxy-10,13-dimethyl-1-oxo-7,8,9,11,12,15,16,17-octahydro-4H-cyclopenta[a]phenanthren-17-yl]ethyl]-4-(hydroxymethyl)-3-methyloxan-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 488.277 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 488.277 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 488.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.183450200000001 |
| Inchi | InChI=1S/C28H40O7/c1-15-17(14-29)22(31)23(35-24(15)32)27(4,33)20-11-13-28(34)19-9-8-16-6-5-7-21(30)26(16,3)18(19)10-12-25(20,28)2/h5,7-8,15,17-20,22-23,29,31,33-34H,6,9-14H2,1-4H3/t15-,17-,18+,19-,20+,22+,23-,25-,26+,27-,28-/m1/s1 |
| Smiles | C[C@@H]1[C@H]([C@@H]([C@@H](OC1=O)[C@@](C)([C@H]2CC[C@@]3([C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(C(=O)C=CC5)C)C)O)O)O)CO |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Physalis Peruviana (Plant) Rel Props:Source_db:cmaup_ingredients