[(1S,17R,18S,20R,21S)-4,6,7,11,12,21-hexahydroxy-20-(hydroxymethyl)-3,15-dioxo-2,16,19,22-tetraoxapentacyclo[15.3.1.17,10.04,8.09,14]docosa-9,11,13-trien-18-yl] 3,4,5-trihydroxybenzoate
PubChem CID: 102509860
Connections displayed (default: 10).
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| Topological Polar Surface Area | 300.0 |
|---|---|
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1160.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1S,17R,18S,20R,21S)-4,6,7,11,12,21-hexahydroxy-20-(hydroxymethyl)-3,15-dioxo-2,16,19,22-tetraoxapentacyclo[15.3.1.17,10.04,8.09,14]docosa-9,11,13-trien-18-yl] 3,4,5-trihydroxybenzoate |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | -2.3 |
| Is Pains | True |
| Molecular Formula | C26H24O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OPDCHSHIPIOYPU-GHUMVCHFSA-N |
| Fcsp3 | 0.4230769230769231 |
| Rotatable Bond Count | 4.0 |
| Compound Name | [(1S,17R,18S,20R,21S)-4,6,7,11,12,21-hexahydroxy-20-(hydroxymethyl)-3,15-dioxo-2,16,19,22-tetraoxapentacyclo[15.3.1.17,10.04,8.09,14]docosa-9,11,13-trien-18-yl] 3,4,5-trihydroxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 624.096 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 624.096 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 624.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2067701818181855 |
| Inchi | InChI=1S/C26H24O18/c27-5-11-17-16(34)19(23(40-11)43-21(35)6-1-8(28)14(32)9(29)2-6)41-22(36)7-3-10(30)15(33)18-13(7)20-25(38,24(37)42-17)4-12(31)26(20,39)44-18/h1-3,11-12,16-17,19-20,23,27-34,38-39H,4-5H2/t11-,12?,16+,17-,19-,20?,23+,25?,26?/m1/s1 |
| Smiles | C1C(C2(C3C1(C(=O)O[C@@H]4[C@H](O[C@H]([C@@H]([C@H]4O)OC(=O)C5=CC(=C(C(=C35)O2)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O)CO)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pelargonium Reniforme (Plant) Rel Props:Source_db:cmaup_ingredients