2-[33-(Carboxymethyl)-7,8,9,12,13,14,28,29,30-nonahydroxy-4,17,25,34-tetraoxo-22-(3,4,5-trihydroxybenzoyl)oxy-3,18,21,24,35-pentaoxahexacyclo[18.15.0.02,23.05,10.011,16.026,31]pentatriaconta-5,7,9,11,13,15,26,28,30-nonaen-32-yl]-2-hydroxyacetic acid
PubChem CID: 5315809
Connections displayed (default: 10).
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| Topological Polar Surface Area | 478.0 |
|---|---|
| Hydrogen Bond Donor Count | 15.0 |
| Heavy Atom Count | 69.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1960.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[33-(carboxymethyl)-7,8,9,12,13,14,28,29,30-nonahydroxy-4,17,25,34-tetraoxo-22-(3,4,5-trihydroxybenzoyl)oxy-3,18,21,24,35-pentaoxahexacyclo[18.15.0.02,23.05,10.011,16.026,31]pentatriaconta-5,7,9,11,13,15,26,28,30-nonaen-32-yl]-2-hydroxyacetic acid |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 0.0 |
| Is Pains | True |
| Molecular Formula | C41H32O28 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MNRXFELZWBBPHP-UHFFFAOYSA-N |
| Fcsp3 | 0.2439024390243902 |
| Rotatable Bond Count | 7.0 |
| Compound Name | 2-[33-(Carboxymethyl)-7,8,9,12,13,14,28,29,30-nonahydroxy-4,17,25,34-tetraoxo-22-(3,4,5-trihydroxybenzoyl)oxy-3,18,21,24,35-pentaoxahexacyclo[18.15.0.02,23.05,10.011,16.026,31]pentatriaconta-5,7,9,11,13,15,26,28,30-nonaen-32-yl]-2-hydroxyacetic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 972.108 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 972.108 |
| Hydrogen Bond Acceptor Count | 28.0 |
| Molecular Weight | 972.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.69120110434783 |
| Inchi | InChI=1S/C41H32O28/c42-13-1-8(2-14(43)24(13)49)36(59)69-41-34-33-32(66-40(63)12(6-19(47)48)23(31(56)35(57)58)22-11(39(62)68-34)5-17(46)27(52)30(22)55)18(65-41)7-64-37(60)9-3-15(44)25(50)28(53)20(9)21-10(38(61)67-33)4-16(45)26(51)29(21)54/h1-5,12,18,23,31-34,41-46,49-56H,6-7H2,(H,47,48)(H,57,58) |
| Smiles | C1C2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C(C(C(=O)O3)CC(=O)O)C(C(=O)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O1)O)O)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Geranium Pratense (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Phyllanthus Emblica (Plant) Rel Props:Source_db:cmaup_ingredients