[(2S,3R,4S,5R,6R)-2,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxybenzoyl)oxyoxan-3-yl] 2-[[(11R,12S,14R,15R,37R,38R,40R,57R,58S,64S)-4,5,6,12,20,21,22,25,26,30,31,32,38,47,48,51,52-heptadecahydroxy-9,17,35,43,55,61-hexaoxo-58,64-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,10,13,16,28,36,39,42,56,62-decaoxaundecacyclo[35.15.6.514,27.111,15.03,8.018,23.029,34.040,57.044,49.050,54.024,60]tetrahexaconta-1(52),3,5,7,18,20,22,24,26,29,31,33,44,46,48,50,53,59-octadecaen-46-yl]oxy]-3,4,5-trihydroxybenzoate
PubChem CID: 162915009
Connections displayed (default: 10).
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| Topological Polar Surface Area | 966.0 |
|---|---|
| Hydrogen Bond Donor Count | 32.0 |
| Heavy Atom Count | 146.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 4580.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | [(2S,3R,4S,5R,6R)-2,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxybenzoyl)oxyoxan-3-yl] 2-[[(11R,12S,14R,15R,37R,38R,40R,57R,58S,64S)-4,5,6,12,20,21,22,25,26,30,31,32,38,47,48,51,52-heptadecahydroxy-9,17,35,43,55,61-hexaoxo-58,64-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,10,13,16,28,36,39,42,56,62-decaoxaundecacyclo[35.15.6.514,27.111,15.03,8.018,23.029,34.040,57.044,49.050,54.024,60]tetrahexaconta-1(52),3,5,7,18,20,22,24,26,29,31,33,44,46,48,50,53,59-octadecaen-46-yl]oxy]-3,4,5-trihydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.1 |
| Molecular Formula | C88H66O58 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KJONXKOVPUCDOU-FPEVPLQBSA-N |
| Fcsp3 | 0.2045454545454545 |
| Logs | -2.176 |
| Rotatable Bond Count | 15.0 |
| Logd | 1.006 |
| Compound Name | [(2S,3R,4S,5R,6R)-2,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxybenzoyl)oxyoxan-3-yl] 2-[[(11R,12S,14R,15R,37R,38R,40R,57R,58S,64S)-4,5,6,12,20,21,22,25,26,30,31,32,38,47,48,51,52-heptadecahydroxy-9,17,35,43,55,61-hexaoxo-58,64-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,10,13,16,28,36,39,42,56,62-decaoxaundecacyclo[35.15.6.514,27.111,15.03,8.018,23.029,34.040,57.044,49.050,54.024,60]tetrahexaconta-1(52),3,5,7,18,20,22,24,26,29,31,33,44,46,48,50,53,59-octadecaen-46-yl]oxy]-3,4,5-trihydroxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 2050.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 2050.22 |
| Hydrogen Bond Acceptor Count | 58.0 |
| Molecular Weight | 2051.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -13.196025189041102 |
| Inchi | InChI=1S/C88H66O58/c89-14-40-57(110)70(141-76(118)17-1-27(90)47(100)28(91)2-17)73(86(128)136-40)144-83(125)24-8-34(97)51(104)62(115)65(24)133-38-12-22-45(60(113)55(38)108)46-23-13-39(56(109)61(46)114)135-67-26(10-36(99)53(106)64(67)117)85(127)145-74-71(142-77(119)18-3-29(92)48(101)30(93)4-18)68-41(137-87(74)129)15-131-79(121)21-11-37(54(107)59(112)44(21)43-20(81(123)139-68)7-33(96)50(103)58(43)111)134-66-25(9-35(98)52(105)63(66)116)84(126)146-75-72(143-78(120)19-5-31(94)49(102)32(95)6-19)69(140-82(23)124)42(138-88(75)130)16-132-80(22)122/h1-13,40-42,57,68-75,86-117,128-130H,14-16H2/t40-,41-,42-,57-,68-,69-,70+,71+,72+,73-,74-,75-,86+,87+,88-/m1/s1 |
| Smiles | C1[C@@H]2[C@@H]3[C@@H]([C@H]([C@H](O2)O)OC(=O)C4=CC(=C(C(=C4OC5=C(C(=C6C(=C5)C(=O)O[C@@H]7[C@@H](COC(=O)C8=CC(=C(C(=C86)O)O)OC9=C(C(=C(C=C9C(=O)O[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2O)CO)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)O)O)O[C@H]([C@@H]([C@H]7OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C2OC2=C(C(=C(C(=C2)C(=O)O1)C1=C(C(=C(C=C1C(=O)O3)O)O)O)O)O)O)O)O)O)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O |
| Nring | 16.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Agrostis Epigeios (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Clematis Tangutica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Litsea Zeylanica (Plant) Rel Props:Source_db:cmaup_ingredients