[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (3S,5S,8R,9S,10S,13R,14S,17R)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carboxylate
PubChem CID: 73352257
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL2419861 |
|---|---|
| Topological Polar Surface Area | 203.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1110.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (3S,5S,8R,9S,10S,13R,14S,17R)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -1.1 |
| Molecular Formula | C29H42O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YUTGBJOKGUMFPZ-GFNZSKBBSA-N |
| Fcsp3 | 0.8620689655172413 |
| Logs | -2.843 |
| Rotatable Bond Count | 5.0 |
| Logd | -0.057 |
| Compound Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (3S,5S,8R,9S,10S,13R,14S,17R)-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carboxylate |
| 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 | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4293866000000013 |
| Inchi | InChI=1S/C29H42O12/c1-26-6-3-17-18(29(26,38)9-5-16(26)14-10-20(32)39-13-14)4-7-27(37)11-15(31)2-8-28(17,27)25(36)41-24-23(35)22(34)21(33)19(12-30)40-24/h10,15-19,21-24,30-31,33-35,37-38H,2-9,11-13H2,1H3/t15-,16+,17-,18+,19+,21+,22-,23+,24-,26+,27-,28+,29-/m0/s1 |
| Smiles | C[C@]12CC[C@H]3[C@H]([C@]1(CC[C@@H]2C4=CC(=O)OC4)O)CC[C@]5([C@@]3(CC[C@@H](C5)O)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)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