(3R,4S)-4-[(2R,3S)-3-[(8R,9S,10R,13S,14R,17S)-14,17-dihydroxy-10,13-dimethyl-1-oxo-4,7,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2,3-dihydroxybutyl]-3-methyloxolan-2-one
PubChem CID: 72165161
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| Compound Synonyms | CHEMBL2408038, DTXSID701120711, BDBM50437340, 85643-90-9, Ergosta-2,5-dien-26-oic acid, 14,17,20,22,28-pentahydroxy-1-oxo-, I(3)-lactone, (17I+/-,22R,25R)- |
|---|---|
| Topological Polar Surface Area | 124.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1000.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (3R,4S)-4-[(2R,3S)-3-[(8R,9S,10R,13S,14R,17S)-14,17-dihydroxy-10,13-dimethyl-1-oxo-4,7,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2,3-dihydroxybutyl]-3-methyloxolan-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 2.3 |
| Molecular Formula | C28H40O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GRNQXNIWEPWACV-WDLFJYIDSA-N |
| Fcsp3 | 0.7857142857142857 |
| Logs | -4.024 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.939 |
| Compound Name | (3R,4S)-4-[(2R,3S)-3-[(8R,9S,10R,13S,14R,17S)-14,17-dihydroxy-10,13-dimethyl-1-oxo-4,7,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2,3-dihydroxybutyl]-3-methyloxolan-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 | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.0670502000000015 |
| Inchi | InChI=1S/C28H40O7/c1-16-17(15-35-23(16)31)14-22(30)26(4,32)28(34)13-12-27(33)20-9-8-18-6-5-7-21(29)25(18,3)19(20)10-11-24(27,28)2/h5,7-8,16-17,19-20,22,30,32-34H,6,9-15H2,1-4H3/t16-,17-,19+,20-,22-,24+,25+,26+,27-,28+/m1/s1 |
| Smiles | C[C@@H]1[C@@H](COC1=O)C[C@H]([C@@](C)([C@@]2(CC[C@@]3([C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(C(=O)C=CC5)C)C)O)O)O)O |
| 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