Dichotomoside D
PubChem CID: 10439386
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| Compound Synonyms | Dichotomoside D, CHEBI:65767, dibutyl 3,3'-[6-(beta-D-glucopyranosyloxy)-6'-hydroxy-5,5'-dimethoxybiphenyl-3,3'-diyl]dipropanoate, butyl 3-[3-[5-(3-butoxy-3-oxopropyl)-3-methoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-hydroxy-5-methoxyphenyl]propanoate, butyl 3-(3-(5-(3-butoxy-3-oxopropyl)-3-methoxy-2-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenyl)-4-hydroxy-5-methoxyphenyl)propanoate, dibutyl 3,3'-(6-(beta-D-glucopyranosyloxy)-6'-hydroxy-5,5'-dimethoxybiphenyl-3,3'-diyl)dipropanoate, Q27134254, 845673-20-3 |
|---|---|
| Topological Polar Surface Area | 191.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 920.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | butyl 3-[3-[5-(3-butoxy-3-oxopropyl)-3-methoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-hydroxy-5-methoxyphenyl]propanoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.6 |
| Molecular Formula | C34H48O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VMLJWIKVMRPCIF-GVQAODHLSA-N |
| Fcsp3 | 0.5882352941176471 |
| Logs | -4.639 |
| Rotatable Bond Count | 20.0 |
| Logd | 3.11 |
| Compound Name | Dichotomoside D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 664.309 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 664.309 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 664.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.129855170212768 |
| Inchi | InChI=1S/C34H48O13/c1-5-7-13-44-27(36)11-9-20-15-22(29(38)24(17-20)42-3)23-16-21(10-12-28(37)45-14-8-6-2)18-25(43-4)33(23)47-34-32(41)31(40)30(39)26(19-35)46-34/h15-18,26,30-32,34-35,38-41H,5-14,19H2,1-4H3/t26-,30-,31+,32-,34+/m1/s1 |
| Smiles | CCCCOC(=O)CCC1=CC(=C(C(=C1)OC)O)C2=C(C(=CC(=C2)CCC(=O)OCCCC)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Stellaria Dichotoma (Plant) Rel Props:Source_db:cmaup_ingredients