Cumingianoside C
PubChem CID: 9987638
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| Compound Synonyms | Cumingianoside C, CHEBI:65691, (3alpha,7alpha,17alpha,20S,23R,24S)-7-[(6-O-acetyl-beta-D-glucopyranosyl)oxy]-23,24-dihydroxy-25-methoxy-13,30-cyclodammaran-3-yl acetate, [(2R,3S,4S,5R,6R)-6-[[(1S,2R,3R,5R,7R,10S,11R,14R,15S)-7-acetyloxy-15-[(2S,4R,5S)-4,5-dihydroxy-6-methoxy-6-methylheptan-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, ((2R,3S,4S,5R,6R)-6-(((1S,2R,3R,5R,7R,10S,11R,14R,15S)-7-acetyloxy-15-((2S,4R,5S)-4,5-dihydroxy-6-methoxy-6-methylheptan-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,24S)-7-((6-O-acetyl-beta-D-glucopyranosyl)oxy)-23,24-dihydroxy-25-methoxy-13,30-cyclodammaran-3-yl acetate, CHEMBL503335, Q27134175 |
|---|---|
| Topological Polar Surface Area | 181.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 53.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1390.0 |
| 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,5S)-4,5-dihydroxy-6-methoxy-6-methylheptan-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 | 4.5 |
| Molecular Formula | C41H68O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TZKXHZFZNDJTCA-DHCGTJORSA-N |
| Fcsp3 | 0.951219512195122 |
| Logs | -4.242 |
| Rotatable Bond Count | 13.0 |
| Logd | 3.487 |
| Compound Name | Cumingianoside C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 752.471 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 752.471 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 753.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 17.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.4980946000000035 |
| Inchi | InChI=1S/C41H68O12/c1-21(17-25(44)34(48)37(6,7)49-10)24-11-16-41-20-40(24,41)15-12-27-38(8)14-13-29(51-23(3)43)36(4,5)28(38)18-30(39(27,41)9)53-35-33(47)32(46)31(45)26(52-35)19-50-22(2)42/h21,24-35,44-48H,11-20H2,1-10H3/t21-,24-,25+,26+,27+,28-,29+,30+,31+,32-,33+,34-,35-,38+,39-,40+,41+/m0/s1 |
| Smiles | C[C@@H](C[C@H]([C@@H](C(C)(C)OC)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