(14R)-5,14-dihydroxy-3-[(2R,4S,6R)-4-methoxy-6-methyl-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-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-carbaldehyde
PubChem CID: 45356880
Connections displayed (default: 10).
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| Compound Synonyms | AKOS015960473, AC-11213 |
|---|---|
| Topological Polar Surface Area | 211.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1330.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (14R)-5,14-dihydroxy-3-[(2R,4S,6R)-4-methoxy-6-methyl-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-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-carbaldehyde |
| Prediction Hob | 0.0 |
| Xlogp | -0.8 |
| Molecular Formula | C36H54O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FHIREUBIEIPPMC-MKDJAOMVSA-N |
| Fcsp3 | 0.8888888888888888 |
| Logs | -3.252 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.942 |
| Compound Name | (14R)-5,14-dihydroxy-3-[(2R,4S,6R)-4-methoxy-6-methyl-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-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-carbaldehyde |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 710.351 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 710.351 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 710.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 17.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1205468000000045 |
| Inchi | InChI=1S/C36H54O14/c1-18-31(50-32-30(42)29(41)28(40)25(15-37)49-32)24(45-3)13-27(47-18)48-20-4-9-34(17-38)22-5-8-33(2)21(19-12-26(39)46-16-19)7-11-36(33,44)23(22)6-10-35(34,43)14-20/h12,17-18,20-25,27-32,37,40-44H,4-11,13-16H2,1-3H3/t18-,20?,21?,22?,23?,24+,25+,27+,28+,29-,30+,31?,32-,33?,34?,35?,36-/m1/s1 |
| Smiles | C[C@@H]1C([C@H](C[C@@H](O1)OC2CCC3(C4CCC5(C(CC[C@]5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)C=O)OC)O[C@@H]7[C@H]([C@@H]([C@H]([C@@H](O7)CO)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Adonis Amurensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Strophanthus Gratus (Plant) Rel Props:Source_db:cmaup_ingredients