3beta-[(O-beta-D-Glucopyranosyl-(1->3)-4,6-dideoxy-2-O-methyl-beta-D-gulopyranosyl)]-5beta,14beta-dihydroxy-19-oxocard-20(22)enolide
PubChem CID: 70697811
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 3beta-[(O-beta-D-Glucopyranosyl-(1->3)-4,6-dideoxy-2-O-methyl-beta-D-gulopyranosyl)]-5beta,14beta-dihydroxy-19-oxocard-20(22)enolide, CHEBI:65677, Q27134160, (3beta,5beta)-3-{[4,6-dideoxy-3-O-(beta-D-glucopyranosyl)-2-O-methyl-beta-D-xylo-hexopyranosyl]oxy}-5,14-dihydroxy-19-oxocard-20(22)-enolide |
|---|---|
| Topological Polar Surface Area | 211.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1330.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 17.0 |
| Iupac Name | (3S,5S,8R,9S,10S,13R,14S,17R)-5,14-dihydroxy-3-[(2S,3R,4S,6R)-3-methoxy-6-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | -0.8 |
| Is Pains | False |
| Molecular Formula | C36H54O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VTQWFYXLYNJGCR-VYRIWNHPSA-N |
| Fcsp3 | 0.8888888888888888 |
| Rotatable Bond Count | 8.0 |
| Compound Name | 3beta-[(O-beta-D-Glucopyranosyl-(1->3)-4,6-dideoxy-2-O-methyl-beta-D-gulopyranosyl)]-5beta,14beta-dihydroxy-19-oxocard-20(22)enolide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 710.351 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 710.351 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 710.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 17.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3662468000000034 |
| Inchi | InChI=1S/C36H54O14/c1-18-12-24(49-31-29(42)28(41)27(40)25(15-37)50-31)30(45-3)32(47-18)48-20-4-9-34(17-38)22-5-8-33(2)21(19-13-26(39)46-16-19)7-11-36(33,44)23(22)6-10-35(34,43)14-20/h13,17-18,20-25,27-32,37,40-44H,4-12,14-16H2,1-3H3/t18-,20+,21-,22+,23-,24+,25-,27-,28+,29-,30-,31-,32+,33-,34+,35+,36+/m1/s1 |
| Smiles | C[C@@H]1C[C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C=O)OC)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Crossosoma Bigelovii (Plant) Rel Props:Source_db:cmaup_ingredients