CID 101604718
PubChem CID: 101604718
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| Compound Synonyms | galloylpaeoniflorin, 122965-41-7, HY-N5048, AKOS040760134, MS-30868, CS-0032180, [(2R,3S,4S,5R,6S)-6-[[(1R,2S,3R,5R,6R,8S)-2-(benzoyloxymethyl)-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate |
|---|---|
| Topological Polar Surface Area | 231.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1170.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-6-[[(1R,2S,3R,5R,6R,8S)-2-(benzoyloxymethyl)-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | -0.4 |
| Is Pains | True |
| Molecular Formula | C30H32O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KLFIUQCKSSAFFU-QHOIGUMUSA-N |
| Fcsp3 | 0.5333333333333333 |
| Rotatable Bond Count | 10.0 |
| Compound Name | CID 101604718 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 632.174 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 632.174 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 632.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0472735333333376 |
| Inchi | InChI=1S/C30H32O15/c1-27-11-29(39)18-9-30(27,28(18,26(44-27)45-29)12-41-23(37)13-5-3-2-4-6-13)43-25-22(36)21(35)20(34)17(42-25)10-40-24(38)14-7-15(31)19(33)16(32)8-14/h2-8,17-18,20-22,25-26,31-36,39H,9-12H2,1H3/t17-,18-,20-,21+,22-,25+,26-,27+,28+,29-,30+/m1/s1 |
| Smiles | C[C@]12C[C@@]3([C@@H]4C[C@]1([C@@]4([C@H](O2)O3)COC(=O)C5=CC=CC=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)C7=CC(=C(C(=C7)O)O)O)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Paeonia Rockii (Plant) Rel Props:Source_db:cmaup_ingredients