(3S,5S,8R,9S,10S,12R,13S,14S,17R)-5,12,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carboxylic acid
PubChem CID: 73350760
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| Compound Synonyms | CHEMBL2419862 |
|---|---|
| Topological Polar Surface Area | 203.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1130.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Uniprot Id | n.a. |
| Iupac Name | (3S,5S,8R,9S,10S,12R,13S,14S,17R)-5,12,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | -1.8 |
| Molecular Formula | C29H42O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PQWNIWYZNGKIOH-GCEASFGNSA-N |
| Fcsp3 | 0.8620689655172413 |
| Logs | -2.883 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.056 |
| Compound Name | (3S,5S,8R,9S,10S,12R,13S,14S,17R)-5,12,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 582.268 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 582.268 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 582.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.192986600000004 |
| Inchi | InChI=1S/C29H42O12/c1-13-21(32)22(33)23(34)24(40-13)41-15-3-7-28(25(35)36)18-10-19(30)26(2)16(14-9-20(31)39-12-14)5-8-29(26,38)17(18)4-6-27(28,37)11-15/h9,13,15-19,21-24,30,32-34,37-38H,3-8,10-12H2,1-2H3,(H,35,36)/t13-,15+,16-,17-,18+,19-,21-,22-,23-,24+,26+,27+,28-,29+/m1/s1 |
| Smiles | C[C@@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4C[C@H]([C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)O)C(=O)O)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Antiaris Toxicaria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all