[(2R,3S,4S,5R,6R)-6-[[(1S,4R,5R,17R,19S,20R)-8,20-dihydroxy-5-(4-hydroxy-3-methoxyphenyl)-19-(hydroxymethyl)-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: 162870112
Connections displayed (default: 10).
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| Topological Polar Surface Area | 276.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 54.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1390.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(2R,3S,4S,5R,6R)-6-[[(1S,4R,5R,17R,19S,20R)-8,20-dihydroxy-5-(4-hydroxy-3-methoxyphenyl)-19-(hydroxymethyl)-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 | C35H40O19 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PKBCQPPURBFDJW-LCCFSMFLSA-N |
| Fcsp3 | 0.5142857142857142 |
| Logs | -7.444 |
| Rotatable Bond Count | 10.0 |
| Logd | 7.241 |
| Compound Name | [(2R,3S,4S,5R,6R)-6-[[(1S,4R,5R,17R,19S,20R)-8,20-dihydroxy-5-(4-hydroxy-3-methoxyphenyl)-19-(hydroxymethyl)-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 | 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 | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2979976444444485 |
| Inchi | InChI=1S/C35H40O19/c1-13(37)49-10-20-25(39)28(42)29(43)34(51-20)54-35(12-36)31-27(41)21(53-35)11-50-32(44)16-7-15-9-19(47-3)26(40)30(48-4)23(15)22(24(16)33(45)52-31)14-5-6-17(38)18(8-14)46-2/h5-9,20-22,24-25,27-29,31,34,36,38-43H,10-12H2,1-4H3/t20-,21-,22-,24+,25-,27-,28+,29-,31+,34-,35+/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)OC)O)OC)O)CO)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Achillea Sibirica (Plant) Rel Props:Source_db:cmaup_ingredients