3-[(3S,5R,8R,9R,10S,13R,14S,17R)-14-hydroxy-3-[(2R,3S,4S,5S,6S)-3-hydroxy-4-methoxy-6-methyl-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-13-methyl-2,3,4,5,6,7,8,9,10,11,12,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
PubChem CID: 145948935
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| Compound Synonyms | CHEMBL4299245 |
|---|---|
| Topological Polar Surface Area | 194.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1210.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 18.0 |
| Iupac Name | 3-[(3S,5R,8R,9R,10S,13R,14S,17R)-14-hydroxy-3-[(2R,3S,4S,5S,6S)-3-hydroxy-4-methoxy-6-methyl-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-13-methyl-2,3,4,5,6,7,8,9,10,11,12,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one |
| Prediction Hob | 0.0 |
| Xlogp | 0.1 |
| Molecular Formula | C35H54O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YYVUKSZYTNVDIA-UKHOAQRHSA-N |
| Fcsp3 | 0.9142857142857144 |
| Logs | -3.604 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.774 |
| Compound Name | 3-[(3S,5R,8R,9R,10S,13R,14S,17R)-14-hydroxy-3-[(2R,3S,4S,5S,6S)-3-hydroxy-4-methoxy-6-methyl-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-13-methyl-2,3,4,5,6,7,8,9,10,11,12,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 682.356 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 682.356 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 682.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 18.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.680684800000004 |
| Inchi | InChI=1S/C35H54O13/c1-16-30(48-32-28(40)27(39)26(38)24(14-36)47-32)31(43-3)29(41)33(45-16)46-19-5-6-20-17(12-19)4-7-23-21(20)8-10-34(2)22(9-11-35(23,34)42)18-13-25(37)44-15-18/h13,16-17,19-24,26-33,36,38-42H,4-12,14-15H2,1-3H3/t16-,17+,19-,20-,21+,22+,23+,24-,26-,27+,28-,29-,30-,31-,32+,33-,34+,35-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2CC[C@H]3[C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)O)OC)O[C@@H]7[C@H]([C@@H]([C@H]([C@@H](O7)CO)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Thevetia Peruviana (Plant) Rel Props:Source_db:cmaup_ingredients