3-[(3R,4R,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5,14-dihydroxy-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: 22524512
Connections displayed (default: 10).
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| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 152.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Inchi Key | DPKLBEWKXLCUQW-SMONYNFNSA-N |
| Fcsp3 | 0.8666666666666667 |
| Rotatable Bond Count | 5.0 |
| Heavy Atom Count | 40.0 |
| Compound Name | 3-[(3R,4R,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5,14-dihydroxy-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 | 564.293 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 564.293 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 564.7 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 3-[(3R,4R,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5,14-dihydroxy-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 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -3.048766400000003 |
| Inchi | InChI=1S/C30H44O10/c1-16-23(33)25(37-3)24(34)26(39-16)40-18-4-9-28(15-31)20-5-8-27(2)19(17-12-22(32)38-14-17)7-11-30(27,36)21(20)6-10-29(28,35)13-18/h12,15-16,18-21,23-26,33-36H,4-11,13-14H2,1-3H3/t16-,18?,19?,20?,21?,23+,24-,25-,26?,27?,28?,29?,30?/m1/s1 |
| Smiles | C[C@@H]1[C@@H]([C@H]([C@H](C(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)C=O)O)OC)O |
| Xlogp | -0.1 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C30H44O10 |
- 1. Outgoing r'ship
FOUND_INto/from Apocynum Venetum (Plant) Rel Props:Source_db:cmaup_ingredients