7,8-Dehydrocerberin
PubChem CID: 10053853
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| Compound Synonyms | 7,8-Dehydrocerberin, CHEBI:65734, 3beta-O-(2'-O-acetyl-alpha-L-thevetosyl)-14beta-hydroxy-7-en-5beta-card-20(22)-enolide, (3beta,5beta)-3-[(2-O-acetyl-6-deoxy-3-O-methyl-alpha-L-glucopyranosyl)oxy]-14-hydroxycarda-7,20(22)-dienolide, [(2R,3S,4R,5S,6S)-5-hydroxy-2-[[(3S,5R,9R,10S,13R,14R,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-6-methyloxan-3-yl] acetate, ((2R,3S,4R,5S,6S)-5-hydroxy-2-(((3S,5R,9R,10S,13R,14R,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta(a)phenanthren-3-yl)oxy)-4-methoxy-6-methyloxan-3-yl) acetate, (3beta,5beta)-3-((2-O-acetyl-6-deoxy-3-O-methyl-alpha-L-glucopyranosyl)oxy)-14-hydroxycarda-7,20(22)-dienolide, Q27134217, 3b-O-(2'-O-Acetyl-a-L-thevetosyl)-14b-hydroxy-7-en-5b-card-20(22)-enolide |
|---|---|
| Topological Polar Surface Area | 121.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1130.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(2R,3S,4R,5S,6S)-5-hydroxy-2-[[(3S,5R,9R,10S,13R,14R,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-6-methyloxan-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 2.3 |
| Molecular Formula | C32H46O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MJWBKZJOFFGTCD-ZSCKLWMASA-N |
| Fcsp3 | 0.8125 |
| Logs | -4.394 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.739 |
| Compound Name | 7,8-Dehydrocerberin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 574.314 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 574.314 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 574.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.431008200000003 |
| Inchi | InChI=1S/C32H46O9/c1-17-26(35)27(37-5)28(40-18(2)33)29(39-17)41-21-8-11-30(3)20(15-21)6-7-24-23(30)9-12-31(4)22(10-13-32(24,31)36)19-14-25(34)38-16-19/h7,14,17,20-23,26-29,35-36H,6,8-13,15-16H2,1-5H3/t17-,20+,21-,22+,23-,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]4CC[C@@]5([C@H](CC[C@@]5(C4=CC[C@@H]3C2)O)C6=CC(=O)OC6)C)C)OC(=O)C)OC)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cerbera Manghas (Plant) Rel Props:Source_db:cmaup_ingredients