[(3S,5R,8S,9S,10S,13R,14S,16S,17R)-3-[(2S,3S,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate
PubChem CID: 162890910
Connections displayed (default: 10).
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| Topological Polar Surface Area | 141.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1110.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | [(3S,5R,8S,9S,10S,13R,14S,16S,17R)-3-[(2S,3S,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-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 | 1.4 |
| Molecular Formula | C32H48O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UZQOZJNEDXAJEZ-PHHBDMAESA-N |
| Fcsp3 | 0.875 |
| Logs | -4.231 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.225 |
| Compound Name | [(3S,5R,8S,9S,10S,13R,14S,16S,17R)-3-[(2S,3S,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-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 | 592.325 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 592.325 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 592.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.353701200000002 |
| Inchi | InChI=1S/C32H48O10/c1-16-26(35)28(38-5)27(36)29(40-16)42-20-8-10-30(3)19(13-20)6-7-22-21(30)9-11-31(4)25(18-12-24(34)39-15-18)23(41-17(2)33)14-32(22,31)37/h12,16,19-23,25-29,35-37H,6-11,13-15H2,1-5H3/t16-,19+,20-,21-,22-,23-,25-,26-,27-,28+,29+,30-,31+,32-/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(C[C@@H]([C@@H]5C6=CC(=O)OC6)OC(=O)C)O)C)C)O)OC)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rhododendron Farrerae (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Toxicodendron Succedaneum (Plant) Rel Props:Source_db:cmaup_ingredients