3-[(3S,5S,8R,9S,10S,13R,14S,17S)-14-hydroxy-3-[(2R,4R,5R,6R)-4-methoxy-6-methyl-5-[(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: 162904572
Connections displayed (default: 10).
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| Topological Polar Surface Area | 174.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1230.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 17.0 |
| Iupac Name | 3-[(3S,5S,8R,9S,10S,13R,14S,17S)-14-hydroxy-3-[(2R,4R,5R,6R)-4-methoxy-6-methyl-5-[(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 | 2.0 |
| Molecular Formula | C36H56O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BPGWSHOXZQEBEG-AJVGRJBPSA-N |
| Fcsp3 | 0.9166666666666666 |
| Logs | -3.91 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.788 |
| Compound Name | 3-[(3S,5S,8R,9S,10S,13R,14S,17S)-14-hydroxy-3-[(2R,4R,5R,6R)-4-methoxy-6-methyl-5-[(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 | 680.377 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 680.377 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 680.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 17.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.361458400000004 |
| Inchi | InChI=1S/C36H56O12/c1-18-32(48-33-31(41)30(40)29(39)26(16-37)47-33)25(43-4)15-28(45-18)46-21-7-10-34(2)20(14-21)5-6-24-23(34)8-11-35(3)22(9-12-36(24,35)42)19-13-27(38)44-17-19/h13,18,20-26,28-33,37,39-42H,5-12,14-17H2,1-4H3/t18-,20+,21+,22+,23+,24-,25-,26+,28+,29+,30-,31+,32-,33-,34+,35-,36+/m1/s1 |
| Smiles | C[C@@H]1[C@H]([C@@H](C[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)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 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