3-[(3S,5S,8R,9S,10S,13R,14S,17S)-14-hydroxy-3-[(2S,3S,4R,5S,6S)-5-hydroxy-4-methoxy-6-methyl-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
PubChem CID: 162977250
Connections displayed (default: 10).
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| Topological Polar Surface Area | 194.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1260.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 18.0 |
| Iupac Name | 3-[(3S,5S,8R,9S,10S,13R,14S,17S)-14-hydroxy-3-[(2S,3S,4R,5S,6S)-5-hydroxy-4-methoxy-6-methyl-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one |
| Prediction Hob | 0.0 |
| Xlogp | 1.0 |
| Molecular Formula | C36H56O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NBMKMJSSZYZNRL-CHCOCLRJSA-N |
| Fcsp3 | 0.9166666666666666 |
| Logs | -4.021 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.438 |
| Compound Name | 3-[(3S,5S,8R,9S,10S,13R,14S,17S)-14-hydroxy-3-[(2S,3S,4R,5S,6S)-5-hydroxy-4-methoxy-6-methyl-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 696.372 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 696.372 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 696.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 18.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.353552200000004 |
| Inchi | InChI=1S/C36H56O13/c1-17-26(39)30(44-4)31(49-32-29(42)28(41)27(40)24(15-37)48-32)33(46-17)47-20-7-10-34(2)19(14-20)5-6-23-22(34)8-11-35(3)21(9-12-36(23,35)43)18-13-25(38)45-16-18/h13,17,19-24,26-33,37,39-43H,5-12,14-16H2,1-4H3/t17-,19-,20-,21-,22-,23+,24-,26-,27-,28+,29-,30+,31-,32+,33+,34-,35+,36-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@H]5C6=CC(=O)OC6)O)C)C)O[C@@H]7[C@H]([C@@H]([C@H]([C@@H](O7)CO)O)O)O)OC)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cryptotaenia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Rhododendron Farrerae (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Toxicodendron Succedaneum (Plant) Rel Props:Source_db:cmaup_ingredients