3-[(3S,5S,13R)-5,14-dihydroxy-3-[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
PubChem CID: 5316274
Connections displayed (default: 10).
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| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 135.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Inchi Key | WPKQVDYSPWCVGM-BTFYSCANSA-N |
| Fcsp3 | 0.9 |
| Rotatable Bond Count | 5.0 |
| Heavy Atom Count | 39.0 |
| Compound Name | 3-[(3S,5S,13R)-5,14-dihydroxy-3-[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 550.314 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 550.314 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1000.0 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 550.7 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | 3-[(3S,5S,13R)-5,14-dihydroxy-3-[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -3.2770718000000025 |
| Inchi | InChI=1S/C30H46O9/c1-17-26(33)23(36-3)13-25(38-17)39-19-4-9-28(16-31)21-5-8-27(2)20(18-12-24(32)37-15-18)7-11-30(27,35)22(21)6-10-29(28,34)14-19/h12,17,19-23,25-26,31,33-35H,4-11,13-16H2,1-3H3/t17-,19+,20?,21?,22?,23+,25+,26-,27-,28?,29+,30?/m1/s1 |
| Smiles | C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CCC3(C4CC[C@@]5(C(CCC5(C4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)CO)OC)O |
| Xlogp | 0.6 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C30H46O9 |
- 1. Outgoing r'ship
FOUND_INto/from Adonis Amurensis (Plant) Rel Props:Source_db:cmaup_ingredients