(3R,5R,10S,13R,14S,17R)-17-[(2R,5S)-6-hydroxy-6-methyl-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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: 137656014
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| Compound Synonyms | CHEMBL4091939 |
|---|---|
| Topological Polar Surface Area | 256.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 57.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1490.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 18.0 |
| Iupac Name | (3R,5R,10S,13R,14S,17R)-17-[(2R,5S)-6-hydroxy-6-methyl-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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 |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 1.8 |
| Is Pains | False |
| Molecular Formula | C42H70O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NEMKXNFYRRVFNE-WHAPRRLVSA-N |
| Fcsp3 | 0.9285714285714286 |
| Rotatable Bond Count | 12.0 |
| Compound Name | (3R,5R,10S,13R,14S,17R)-17-[(2R,5S)-6-hydroxy-6-methyl-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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 | 814.471 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 814.471 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 815.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 18.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.228743400000003 |
| Inchi | InChI=1S/C42H70O15/c1-20(8-11-28(39(4,5)53)57-36-34(50)32(48)30(46)25(19-44)55-36)21-13-17-42(37(51)52)23-9-10-26-38(2,3)27(14-15-40(26,6)22(23)12-16-41(21,42)7)56-35-33(49)31(47)29(45)24(18-43)54-35/h20-21,24-36,43-50,53H,8-19H2,1-7H3,(H,51,52)/t20-,21-,24-,25+,26+,27-,28+,29-,30+,31+,32-,33-,34+,35+,36-,40-,41-,42+/m1/s1 |
| Smiles | C[C@H](CC[C@@H](C(C)(C)O)O[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)CO)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 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lyonia Ovalifolia (Plant) Rel Props:Source_db:cmaup_ingredients