(3R,5S,8S,9R,10S,13S,14R,17S)-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-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carboxylic acid
PubChem CID: 145949028
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| Compound Synonyms | CHEMBL4299283 |
|---|---|
| Topological Polar Surface Area | 310.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 62.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1670.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 23.0 |
| Iupac Name | (3R,5S,8S,9R,10S,13S,14R,17S)-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-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | -2.9 |
| Molecular Formula | C42H64O20 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AYRCTGHTWRPKRK-ZRRSMNOASA-N |
| Fcsp3 | 0.9047619047619048 |
| Logs | -2.937 |
| Rotatable Bond Count | 11.0 |
| Logd | 0.088 |
| Compound Name | (3R,5S,8S,9R,10S,13S,14R,17S)-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-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 888.399 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 888.399 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 888.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 23.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.968614800000005 |
| Inchi | InChI=1S/C42H64O20/c1-17-34(62-37-32(50)30(48)28(46)25(61-37)16-57-36-31(49)29(47)27(45)24(14-43)60-36)35(55-3)33(51)38(58-17)59-20-6-10-41(39(52)53)19(13-20)4-5-23-22(41)7-9-40(2)21(8-11-42(23,40)54)18-12-26(44)56-15-18/h12,17,19-25,27-38,43,45-51,54H,4-11,13-16H2,1-3H3,(H,52,53)/t17-,19-,20+,21-,22+,23-,24+,25-,27+,28-,29-,30+,31+,32-,33-,34-,35-,36+,37+,38-,40-,41-,42+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2CC[C@@]3([C@H](C2)CC[C@H]4[C@H]3CC[C@@]5([C@]4(CC[C@H]5C6=CC(=O)OC6)O)C)C(=O)O)O)OC)O[C@@H]7[C@H]([C@@H]([C@H]([C@@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Thevetia Peruviana (Plant) Rel Props:Source_db:cmaup_ingredients