Cumingianoside F
PubChem CID: 10484681
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| Compound Synonyms | Cumingianoside F, CHEBI:65694, (3alpha,7alpha,17alpha,20S,23R,24S)-3,23-dihydroxy-24,25-epoxy-13,30-cyclodammaran-7-yl 6-O-acetyl-beta-D-glucopyranoside, [(2R,3S,4S,5R,6R)-6-[[(1S,2R,3R,5R,7R,10S,11R,14R,15S)-15-[(2S,4R)-4-[(2S)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-7-hydroxy-2,6,6,10-tetramethyl-3-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate, ((2R,3S,4S,5R,6R)-6-(((1S,2R,3R,5R,7R,10S,11R,14R,15S)-15-((2S,4R)-4-((2S)-3,3-dimethyloxiran-2-yl)-4-hydroxybutan-2-yl)-7-hydroxy-2,6,6,10-tetramethyl-3-pentacyclo(12.3.1.01,14.02,11.05,10)octadecanyl)oxy)-3,4,5-trihydroxyoxan-2-yl)methyl acetate, Q27134178 |
|---|---|
| Topological Polar Surface Area | 158.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1270.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 17.0 |
| Iupac Name | [(2R,3S,4S,5R,6R)-6-[[(1S,2R,3R,5R,7R,10S,11R,14R,15S)-15-[(2S,4R)-4-[(2S)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-7-hydroxy-2,6,6,10-tetramethyl-3-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 4.4 |
| Is Pains | False |
| Molecular Formula | C38H62O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YJTJWLZANYUOEB-GRYJPLGOSA-N |
| Fcsp3 | 0.9736842105263158 |
| Rotatable Bond Count | 9.0 |
| Compound Name | Cumingianoside F |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 678.434 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 678.434 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 678.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 17.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.233504800000001 |
| Inchi | InChI=1S/C38H62O10/c1-19(15-22(40)31-34(5,6)48-31)21-9-14-38-18-37(21,38)13-10-24-35(7)12-11-26(41)33(3,4)25(35)16-27(36(24,38)8)47-32-30(44)29(43)28(42)23(46-32)17-45-20(2)39/h19,21-32,40-44H,9-18H2,1-8H3/t19-,21-,22+,23+,24+,25-,26+,27+,28+,29-,30+,31-,32-,35+,36-,37+,38+/m0/s1 |
| Smiles | C[C@@H](C[C@H]([C@H]1C(O1)(C)C)O)[C@@H]2CC[C@@]34[C@@]2(C3)CC[C@H]5[C@]4([C@@H](C[C@@H]6[C@@]5(CC[C@H](C6(C)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)COC(=O)C)O)O)O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dysoxylum Cumingianum (Plant) Rel Props:Source_db:cmaup_ingredients