[(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-3,5-dimethoxybenzoate
PubChem CID: 101928785
Connections displayed (default: 10).
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| Topological Polar Surface Area | 288.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 56.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1230.0 |
| 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-3,5-dimethoxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.1 |
| Molecular Formula | C36H42O20 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MOSYHCNUQHYTFQ-JRGOIJCHSA-N |
| Fcsp3 | 0.4444444444444444 |
| Logs | -3.146 |
| Rotatable Bond Count | 16.0 |
| Logd | 1.079 |
| 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-3,5-dimethoxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 794.227 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 794.227 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 794.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.037271542857147 |
| Inchi | InChI=1S/C36H42O20/c1-47-20-9-15(5-7-18(20)37)33(45)51-13-25-28(40)30(42)32(44)36(56-25)54-19-8-6-17(12-21(19)48-2)53-35-31(43)29(41)27(39)24(55-35)14-52-34(46)16-10-22(49-3)26(38)23(11-16)50-4/h5-12,24-25,27-32,35-44H,13-14H2,1-4H3/t24-,25-,27-,28-,29+,30+,31-,32-,35-,36-/m1/s1 |
| Smiles | COC1=CC(=CC(=C1O)OC)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 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Kirinense (Plant) Rel Props:Source_db:cmaup_ingredients