[(3S,5R,10S,13R,14S)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate
PubChem CID: 6325916
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| Topological Polar Surface Area | 251.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 53.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1410.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | [(3S,5R,10S,13R,14S)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | -1.8 |
| Molecular Formula | C37H56O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MRXKFVMGLVKXCN-UNFRMEGLSA-N |
| Fcsp3 | 0.8918918918918919 |
| Logs | -2.774 |
| Rotatable Bond Count | 9.0 |
| Logd | 0.76 |
| Compound Name | [(3S,5R,10S,13R,14S)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 756.357 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 756.357 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 756.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 19.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1698018000000054 |
| Inchi | InChI=1S/C37H56O16/c1-16(39)50-22-12-37(47)21-5-4-18-11-19(6-8-35(18,2)20(21)7-9-36(37,3)26(22)17-10-25(40)48-14-17)51-34-32(46)30(44)28(42)24(53-34)15-49-33-31(45)29(43)27(41)23(13-38)52-33/h10,18-24,26-34,38,41-47H,4-9,11-15H2,1-3H3/t18-,19+,20?,21?,22?,23-,24-,26?,27-,28-,29+,30+,31-,32-,33-,34-,35+,36-,37+/m1/s1 |
| Smiles | CC(=O)OC1C[C@@]2(C3CC[C@@H]4C[C@H](CC[C@@]4(C3CC[C@@]2(C1C5=CC(=O)OC5)C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rohdea Japonica (Plant) Rel Props:Source_db:cmaup_ingredients