(3R,5R,10S,13R,14S,17R)-3-hydroxy-17-[(2R,5S)-6-hydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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: 137652833
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| Compound Synonyms | CHEMBL4094190 |
|---|---|
| Topological Polar Surface Area | 177.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1180.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | (3R,5R,10S,13R,14S,17R)-3-hydroxy-17-[(2R,5S)-6-hydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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 | 3.4 |
| Molecular Formula | C36H60O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AYEFHOPJJNNESE-VSLRVWJUSA-N |
| Fcsp3 | 0.9166666666666666 |
| Logs | -3.422 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.091 |
| Compound Name | (3R,5R,10S,13R,14S,17R)-3-hydroxy-17-[(2R,5S)-6-hydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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 | 652.419 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 652.419 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 652.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.423169200000002 |
| Inchi | InChI=1S/C36H60O10/c1-19(8-11-26(33(4,5)44)46-30-29(41)28(40)27(39)23(18-37)45-30)20-13-17-36(31(42)43)22-9-10-24-32(2,3)25(38)14-15-34(24,6)21(22)12-16-35(20,36)7/h19-20,23-30,37-41,44H,8-18H2,1-7H3,(H,42,43)/t19-,20-,23-,24+,25-,26+,27-,28+,29-,30+,34-,35-,36+/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)C)C(=O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lyonia Ovalifolia (Plant) Rel Props:Source_db:cmaup_ingredients