2-[(4S,5R,7S,8S,20S)-16,17,20-trihydroxy-7-(hydroxymethyl)-2,10,13-trioxo-5-(3,4,5-trihydroxybenzoyl)oxy-3,6,9,14-tetraoxatetracyclo[10.6.1.14,8.015,19]icosa-1(18),15(19),16-trien-11-yl]acetic acid
PubChem CID: 102509859
Connections displayed (default: 10).
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| Topological Polar Surface Area | 293.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1150.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 2-[(4S,5R,7S,8S,20S)-16,17,20-trihydroxy-7-(hydroxymethyl)-2,10,13-trioxo-5-(3,4,5-trihydroxybenzoyl)oxy-3,6,9,14-tetraoxatetracyclo[10.6.1.14,8.015,19]icosa-1(18),15(19),16-trien-11-yl]acetic acid |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | -1.2 |
| Is Pains | True |
| Molecular Formula | C26H22O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FUFSTUTVLLDTGB-YSFIKYJDSA-N |
| Fcsp3 | 0.3461538461538461 |
| Rotatable Bond Count | 6.0 |
| Compound Name | 2-[(4S,5R,7S,8S,20S)-16,17,20-trihydroxy-7-(hydroxymethyl)-2,10,13-trioxo-5-(3,4,5-trihydroxybenzoyl)oxy-3,6,9,14-tetraoxatetracyclo[10.6.1.14,8.015,19]icosa-1(18),15(19),16-trien-11-yl]acetic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 622.081 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 622.081 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 622.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.761570981818185 |
| Inchi | InChI=1S/C26H22O18/c27-5-12-19-18(35)21(26(40-12)44-22(36)6-1-9(28)16(33)10(29)2-6)43-23(37)7-3-11(30)17(34)20-14(7)15(25(39)42-20)8(4-13(31)32)24(38)41-19/h1-3,8,12,15,18-19,21,26-30,33-35H,4-5H2,(H,31,32)/t8?,12-,15?,18-,19+,21-,26+/m0/s1 |
| Smiles | C1=C(C=C(C(=C1O)O)O)C(=O)O[C@@H]2[C@@H]3[C@H]([C@@H]([C@@H](O2)CO)OC(=O)C(C4C5=C(C(=C(C=C5C(=O)O3)O)O)OC4=O)CC(=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