(3R,5R,10S,13R,14S,17R)-3-[(2R,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-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-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-14-carboxylic acid
PubChem CID: 137633208
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| Compound Synonyms | CHEMBL4066658 |
|---|---|
| Topological Polar Surface Area | 242.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 58.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1550.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 17.0 |
| Iupac Name | (3R,5R,10S,13R,14S,17R)-3-[(2R,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-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-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 | C43H70O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZQGIGRCKASVMJY-KSEYNUFJSA-N |
| Fcsp3 | 0.9069767441860463 |
| Logs | -3.316 |
| Rotatable Bond Count | 13.0 |
| Logd | 3.07 |
| Compound Name | (3R,5R,10S,13R,14S,17R)-3-[(2R,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-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-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 | 826.471 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 826.471 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 827.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 17.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.293911600000003 |
| Inchi | InChI=1S/C43H70O15/c1-21(9-12-30(40(5,6)53)58-36-34(49)31(46)26(45)19-55-36)23-14-18-43(38(51)52)25-10-11-28-39(3,4)29(15-16-41(28,7)24(25)13-17-42(23,43)8)57-37-35(50)33(48)32(47)27(56-37)20-54-22(2)44/h21,23,26-37,45-50,53H,9-20H2,1-8H3,(H,51,52)/t21-,23-,26+,27-,28+,29-,30+,31+,32-,33+,34-,35-,36+,37+,41-,42-,43+/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)COC(=O)C)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