(3R,5R,10S,13R,14S,17R)-17-[(2R,5S)-6-hydroxy-6-methyl-5-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-4,4,10,13-tetramethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-14-carboxylic acid
PubChem CID: 137638478
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| Compound Synonyms | CHEMBL4070280 |
|---|---|
| Topological Polar Surface Area | 236.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 55.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1440.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 17.0 |
| Iupac Name | (3R,5R,10S,13R,14S,17R)-17-[(2R,5S)-6-hydroxy-6-methyl-5-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-4,4,10,13-tetramethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-14-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 1.9 |
| Molecular Formula | C41H68O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XEYLYMSUTXKMBD-LKMJIIIOSA-N |
| Fcsp3 | 0.926829268292683 |
| Logs | -3.199 |
| Rotatable Bond Count | 11.0 |
| Logd | 2.944 |
| Compound Name | (3R,5R,10S,13R,14S,17R)-17-[(2R,5S)-6-hydroxy-6-methyl-5-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-4,4,10,13-tetramethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-14-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 784.461 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 784.461 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 785.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 17.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.152682200000004 |
| Inchi | InChI=1S/C41H68O14/c1-20(8-11-28(38(4,5)51)55-34-32(47)29(44)24(43)19-52-34)21-13-17-41(36(49)50)23-9-10-26-37(2,3)27(14-15-39(26,6)22(23)12-16-40(21,41)7)54-35-33(48)31(46)30(45)25(18-42)53-35/h20-21,24-35,42-48,51H,8-19H2,1-7H3,(H,49,50)/t20-,21-,24+,25-,26+,27-,28+,29+,30-,31+,32-,33-,34+,35+,39-,40-,41+/m1/s1 |
| Smiles | C[C@H](CC[C@@H](C(C)(C)O)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O)[C@H]2CC[C@@]3([C@@]2(CCC4=C3CC[C@@H]5[C@@]4(CC[C@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)C(=O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lyonia Ovalifolia (Plant) Rel Props:Source_db:cmaup_ingredients