[(2R,3S,4S,5R,6R)-6-[[(1S,4R,5S,17R,19S,20R)-8,20-dihydroxy-19-(hydroxymethyl)-5-(4-hydroxyphenyl)-7,9-dimethoxy-3,14-dioxo-2,15,18-trioxatetracyclo[15.2.1.04,13.06,11]icosa-6,8,10,12-tetraen-19-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
PubChem CID: 11498627
Connections displayed (default: 10).
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| Topological Polar Surface Area | 267.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1340.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(2R,3S,4S,5R,6R)-6-[[(1S,4R,5S,17R,19S,20R)-8,20-dihydroxy-19-(hydroxymethyl)-5-(4-hydroxyphenyl)-7,9-dimethoxy-3,14-dioxo-2,15,18-trioxatetracyclo[15.2.1.04,13.06,11]icosa-6,8,10,12-tetraen-19-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | -1.2 |
| Molecular Formula | C34H38O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SRNQCBWVXAEHOG-ZYPBWXCLSA-N |
| Fcsp3 | 0.5 |
| Logs | -3.345 |
| Rotatable Bond Count | 9.0 |
| Logd | -0.075 |
| Compound Name | [(2R,3S,4S,5R,6R)-6-[[(1S,4R,5S,17R,19S,20R)-8,20-dihydroxy-19-(hydroxymethyl)-5-(4-hydroxyphenyl)-7,9-dimethoxy-3,14-dioxo-2,15,18-trioxatetracyclo[15.2.1.04,13.06,11]icosa-6,8,10,12-tetraen-19-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 734.206 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 734.206 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 734.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.203061230769235 |
| Inchi | InChI=1S/C34H38O18/c1-13(36)47-10-19-24(38)27(41)28(42)33(49-19)52-34(12-35)30-26(40)20(51-34)11-48-31(43)17-8-15-9-18(45-2)25(39)29(46-3)22(15)21(23(17)32(44)50-30)14-4-6-16(37)7-5-14/h4-9,19-21,23-24,26-28,30,33,35,37-42H,10-12H2,1-3H3/t19-,20-,21+,23+,24-,26-,27+,28-,30+,33-,34+/m1/s1 |
| Smiles | CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@@H]3[C@@H]([C@H](O2)COC(=O)C4=CC5=CC(=C(C(=C5[C@@H]([C@H]4C(=O)O3)C6=CC=C(C=C6)O)OC)O)OC)O)CO)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Celastrus Paniculatus (Plant) Rel Props:Source_db:cmaup_ingredients