Odorobioside G monoacetate
PubChem CID: 3048010
Connections displayed (default: 10).
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| Compound Synonyms | Odorobioside G monoacetate, 63869-92-1, DTXSID20980633, 14-(Acetyloxy)-3-[(6-deoxy-4-O-hexopyranosyl-3-O-methylhexopyranosyl)oxy]card-20(22)-enolide |
|---|---|
| Topological Polar Surface Area | 200.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1370.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [3-[3-hydroxy-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-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-14-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 1.1 |
| Molecular Formula | C38H58O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YESKODZZFSGQRN-UHFFFAOYSA-N |
| Fcsp3 | 0.8947368421052632 |
| Logs | -3.343 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.884 |
| Compound Name | Odorobioside G monoacetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 738.383 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 738.383 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 738.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 18.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.507381600000005 |
| Inchi | InChI=1S/C38H58O14/c1-18-32(51-34-30(44)29(43)28(42)26(16-39)50-34)33(46-5)31(45)35(48-18)49-22-8-11-36(3)21(15-22)6-7-25-24(36)9-12-37(4)23(20-14-27(41)47-17-20)10-13-38(25,37)52-19(2)40/h14,18,21-26,28-35,39,42-45H,6-13,15-17H2,1-5H3 |
| Smiles | CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6)OC(=O)C)C)C)O)OC)OC7C(C(C(C(O7)CO)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Digitalis Lanata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Digitalis Purpurea (Plant) Rel Props:Source_db:cmaup_ingredients