Cumingianoside D
PubChem CID: 10327541
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| Compound Synonyms | cumingianoside D, CHEBI:65692, (3alpha,7alpha,17alpha,20S,23R,24R)-7-[(6-O-acetyl-beta-D-glucopyranosyl)oxy]-23,24-dihydroxy-13,30-cyclodammar-25-en-3-yl acetate, [(2R,3S,4S,5R,6R)-6-[[(1S,2R,3R,5R,7R,10S,11R,14R,15S)-7-acetyloxy-15-[(2S,4R,5R)-4,5-dihydroxy-6-methylhept-6-en-2-yl]-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, 3-O-acetyl-3alpha,7alpha,23,24-tetrahydroxy-14,18-cycloapoeuph-25-enyl 7-O-beta-D-(6'-O-acetyl)glucopyranoside, ((2R,3S,4S,5R,6R)-6-(((1S,2R,3R,5R,7R,10S,11R,14R,15S)-7-acetyloxy-15-((2S,4R,5R)-4,5-dihydroxy-6-methylhept-6-en-2-yl)-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, (3alpha,7alpha,17alpha,20S,23R,24R)-7-((6-O-acetyl-beta-D-glucopyranosyl)oxy)-23,24-dihydroxy-13,30-cyclodammar-25-en-3-yl acetate, CHEMBL510039, Q27134176, 3-O-Acetyl-3a,7a,23,24-tetrahydroxy-14,18-cycloapoeuph-25-enyl 7-O-b-D-(6'-O-acetyl)glucopyranoside, 3-O-Acetyl-3I+-,7I+-,23,24-tetrahydroxy-14,18-cycloapoeuph-25-enyl 7-O-I2-D-(6'-O-acetyl)glucopyranoside |
|---|---|
| Topological Polar Surface Area | 172.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1370.0 |
| 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)-7-acetyloxy-15-[(2S,4R,5R)-4,5-dihydroxy-6-methylhept-6-en-2-yl]-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 |
| Prediction Hob | 0.0 |
| Xlogp | 5.3 |
| Molecular Formula | C40H64O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PVMHLUQSCKSBOW-AJQNEZDESA-N |
| Fcsp3 | 0.9 |
| Logs | -4.179 |
| Rotatable Bond Count | 12.0 |
| Logd | 3.432 |
| Compound Name | Cumingianoside D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 720.445 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 720.445 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 720.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 17.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.850534200000003 |
| Inchi | InChI=1S/C40H64O11/c1-20(2)31(44)25(43)16-21(3)24-10-15-40-19-39(24,40)14-11-27-37(8)13-12-29(49-23(5)42)36(6,7)28(37)17-30(38(27,40)9)51-35-34(47)33(46)32(45)26(50-35)18-48-22(4)41/h21,24-35,43-47H,1,10-19H2,2-9H3/t21-,24-,25+,26+,27+,28-,29+,30+,31+,32+,33-,34+,35-,37+,38-,39+,40+/m0/s1 |
| Smiles | C[C@@H](C[C@H]([C@@H](C(=C)C)O)O)[C@@H]1CC[C@@]23[C@@]1(C2)CC[C@H]4[C@]3([C@@H](C[C@@H]5[C@@]4(CC[C@H](C5(C)C)OC(=O)C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)C)O)O)O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dysoxylum Cumingianum (Plant) Rel Props:Source_db:cmaup_ingredients