2-[[(4R,5S,7R,25S,26R)-29-(carboxymethyl)-13,14,15,18,19,31,35,36-octahydroxy-2,10,23,28,32-pentaoxo-5-(3,4,5-trihydroxybenzoyl)oxy-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.04,25.07,26.011,16.017,22.034,38]octatriaconta-1(37),11,13,15,17,19,21,34(38),35-nonaen-20-yl]oxy]-3,4,5-trihydroxybenzoic acid
PubChem CID: 101463263
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 534.0 |
|---|---|
| Hydrogen Bond Donor Count | 16.0 |
| Heavy Atom Count | 80.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2380.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 2-[[(4R,5S,7R,25S,26R)-29-(carboxymethyl)-13,14,15,18,19,31,35,36-octahydroxy-2,10,23,28,32-pentaoxo-5-(3,4,5-trihydroxybenzoyl)oxy-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.04,25.07,26.011,16.017,22.034,38]octatriaconta-1(37),11,13,15,17,19,21,34(38),35-nonaen-20-yl]oxy]-3,4,5-trihydroxybenzoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 0.7 |
| Molecular Formula | C48H34O32 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NTYCASBDLJLDJF-RCJBYXQDSA-N |
| Fcsp3 | 0.2083333333333333 |
| Logs | -3.66 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.783 |
| Compound Name | 2-[[(4R,5S,7R,25S,26R)-29-(carboxymethyl)-13,14,15,18,19,31,35,36-octahydroxy-2,10,23,28,32-pentaoxo-5-(3,4,5-trihydroxybenzoyl)oxy-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.04,25.07,26.011,16.017,22.034,38]octatriaconta-1(37),11,13,15,17,19,21,34(38),35-nonaen-20-yl]oxy]-3,4,5-trihydroxybenzoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1122.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1122.1 |
| Hydrogen Bond Acceptor Count | 32.0 |
| Molecular Weight | 1122.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.997961600000005 |
| Inchi | InChI=1S/C48H34O32/c49-15-1-9(2-16(50)27(15)56)42(67)80-48-40-39-37(76-46(71)13(7-22(54)55)25-26-11(44(69)79-40)4-19(53)30(59)38(26)77-47(72)34(25)63)21(75-48)8-73-43(68)10-3-17(51)28(57)32(61)23(10)24-12(45(70)78-39)6-20(31(60)33(24)62)74-36-14(41(65)66)5-18(52)29(58)35(36)64/h1-6,13,21,25,34,37,39-40,48-53,56-64H,7-8H2,(H,54,55)(H,65,66)/t13?,21-,25?,34?,37-,39+,40-,48+/m1/s1 |
| Smiles | C1[C@@H]2[C@@H]3[C@@H]([C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C(C(C(=O)O3)CC(=O)O)C(C(=O)O6)O)O)O)OC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O1)O)O)O)O)O)OC9=C(C(=C(C=C9C(=O)O)O)O)O |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ephedra Sinica (Plant) Rel Props:Source_db:cmaup_ingredients