[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-hydroxy-3-methoxybenzoyl)oxymethyl]oxan-2-yl]oxyphenoxy]oxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate
PubChem CID: 101928786
Connections displayed (default: 10).
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| Topological Polar Surface Area | 279.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 54.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1200.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-hydroxy-3-methoxybenzoyl)oxymethyl]oxan-2-yl]oxyphenoxy]oxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.2 |
| Molecular Formula | C35H40O19 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OXAZIKWPCMOVJF-NVAOVSHISA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -1.803 |
| Rotatable Bond Count | 15.0 |
| Logd | 1.776 |
| Compound Name | [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-hydroxy-3-methoxybenzoyl)oxymethyl]oxan-2-yl]oxyphenoxy]oxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 764.216 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 764.216 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 764.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9448198666666703 |
| Inchi | InChI=1S/C35H40O19/c1-46-21-10-15(4-7-18(21)36)32(44)49-13-24-26(38)28(40)30(42)34(53-24)51-17-6-9-20(23(12-17)48-3)52-35-31(43)29(41)27(39)25(54-35)14-50-33(45)16-5-8-19(37)22(11-16)47-2/h4-12,24-31,34-43H,13-14H2,1-3H3/t24-,25-,26-,27-,28+,29+,30-,31-,34-,35-/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)C5=CC(=C(C=C5)O)OC)O)O)O)OC)O)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Kirinense (Plant) Rel Props:Source_db:cmaup_ingredients