(3S,4S)-4-[(2S)-3-carboxy-1-[[(4R,5S,7R,8R,11S,12S,13S,21S)-11-(carboxymethyl)-13,17,18-trihydroxy-7-(hydroxymethyl)-2,10,14-trioxo-5-(3,4,5-trihydroxybenzoyl)oxy-3,6,9,15-tetraoxatetracyclo[10.7.1.14,8.016,20]henicosa-1(19),16(20),17-trien-21-yl]oxy]-1-oxopropan-2-yl]-5,6,7-trihydroxy-1-oxo-3,4-dihydroisochromene-3-carboxylic acid
PubChem CID: 162957379
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 481.0 |
|---|---|
| Hydrogen Bond Donor Count | 13.0 |
| Heavy Atom Count | 70.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2070.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (3S,4S)-4-[(2S)-3-carboxy-1-[[(4R,5S,7R,8R,11S,12S,13S,21S)-11-(carboxymethyl)-13,17,18-trihydroxy-7-(hydroxymethyl)-2,10,14-trioxo-5-(3,4,5-trihydroxybenzoyl)oxy-3,6,9,15-tetraoxatetracyclo[10.7.1.14,8.016,20]henicosa-1(19),16(20),17-trien-21-yl]oxy]-1-oxopropan-2-yl]-5,6,7-trihydroxy-1-oxo-3,4-dihydroisochromene-3-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | -1.7 |
| Molecular Formula | C41H34O29 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HNJGNQFGAVPUIQ-CMNCTBKUSA-N |
| Fcsp3 | 0.3414634146341463 |
| Logs | -2.673 |
| Rotatable Bond Count | 13.0 |
| Logd | 0.102 |
| Compound Name | (3S,4S)-4-[(2S)-3-carboxy-1-[[(4R,5S,7R,8R,11S,12S,13S,21S)-11-(carboxymethyl)-13,17,18-trihydroxy-7-(hydroxymethyl)-2,10,14-trioxo-5-(3,4,5-trihydroxybenzoyl)oxy-3,6,9,15-tetraoxatetracyclo[10.7.1.14,8.016,20]henicosa-1(19),16(20),17-trien-21-yl]oxy]-1-oxopropan-2-yl]-5,6,7-trihydroxy-1-oxo-3,4-dihydroisochromene-3-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 990.119 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 990.119 |
| Hydrogen Bond Acceptor Count | 29.0 |
| Molecular Weight | 990.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.243588514285719 |
| Inchi | InChI=1S/C41H34O29/c42-7-17-29-32(68-39(62)12(6-19(49)50)23-20-9(3-15(45)25(52)27(20)54)36(59)67-31(23)34(56)57)33(41(64-17)70-35(58)8-1-13(43)24(51)14(44)2-8)69-37(60)10-4-16(46)26(53)30-22(10)21(28(55)40(63)66-30)11(5-18(47)48)38(61)65-29/h1-4,11-12,17,21,23,28-29,31-33,41-46,51-55H,5-7H2,(H,47,48)(H,49,50)(H,56,57)/t11-,12-,17+,21-,23-,28-,29+,31-,32-,33+,41-/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@H]([C@@H]4[C@@H](C(=O)OC5=C4C(=CC(=C5O)O)C(=O)O3)O)CC(=O)O)OC(=O)[C@@H](CC(=O)O)[C@@H]6[C@H](OC(=O)C7=CC(=C(C(=C67)O)O)O)C(=O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acacia Spirorbis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Prunus Domestica (Plant) Rel Props:Source_db:cmaup_ingredients