2-[(4R,5S,7R,18S,19S,20S,23S,24R,27S,28S,29S)-20-(carboxymethyl)-13,14,18,29,33,34-hexahydroxy-2,10,17,21,26,30-hexaoxo-5-(3,4,5-trihydroxybenzoyl)oxy-3,6,9,16,22,25,31-heptaoxaheptacyclo[26.7.1.111,15.04,23.07,24.032,36.019,37]heptatriaconta-1(35),11,13,15(37),32(36),33-hexaen-27-yl]acetic acid
PubChem CID: 162978315
Connections displayed (default: 10).
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| Topological Polar Surface Area | 450.0 |
|---|---|
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 69.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2080.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | 2-[(4R,5S,7R,18S,19S,20S,23S,24R,27S,28S,29S)-20-(carboxymethyl)-13,14,18,29,33,34-hexahydroxy-2,10,17,21,26,30-hexaoxo-5-(3,4,5-trihydroxybenzoyl)oxy-3,6,9,16,22,25,31-heptaoxaheptacyclo[26.7.1.111,15.04,23.07,24.032,36.019,37]heptatriaconta-1(35),11,13,15(37),32(36),33-hexaen-27-yl]acetic acid |
| Prediction Hob | 0.0 |
| Xlogp | -1.4 |
| Molecular Formula | C41H32O28 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RQCWVRZKLJDIFK-UEMQHOQISA-N |
| Fcsp3 | 0.3414634146341463 |
| Logs | -3.787 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.352 |
| Compound Name | 2-[(4R,5S,7R,18S,19S,20S,23S,24R,27S,28S,29S)-20-(carboxymethyl)-13,14,18,29,33,34-hexahydroxy-2,10,17,21,26,30-hexaoxo-5-(3,4,5-trihydroxybenzoyl)oxy-3,6,9,16,22,25,31-heptaoxaheptacyclo[26.7.1.111,15.04,23.07,24.032,36.019,37]heptatriaconta-1(35),11,13,15(37),32(36),33-hexaen-27-yl]acetic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 972.108 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 972.108 |
| Hydrogen Bond Acceptor Count | 28.0 |
| Molecular Weight | 972.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.732253278260874 |
| Inchi | InChI=1S/C41H32O28/c42-13-1-8(2-14(43)24(13)50)34(55)69-41-33-32-29(64-37(58)11(5-18(46)47)21-23-10(36(57)68-33)4-16(45)26(52)31(23)66-40(61)28(21)54)17(63-41)7-62-35(56)9-3-15(44)25(51)30-22(9)20(27(53)39(60)65-30)12(6-19(48)49)38(59)67-32/h1-4,11-12,17,20-21,27-29,32-33,41-45,50-54H,5-7H2,(H,46,47)(H,48,49)/t11-,12-,17+,20-,21-,27-,28-,29+,32-,33+,41-/m0/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=C5[C@H]([C@@H](C(=O)O3)CC(=O)O)[C@@H](C(=O)O6)O)O)O)OC(=O)[C@H]([C@@H]7[C@@H](C(=O)OC8=C7C(=CC(=C8O)O)C(=O)O1)O)CC(=O)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bupleurum Chinense (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Carya Tonkinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Holocarpha Obconica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Leonurus Sibiricus (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Plantago Indica (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Plectranthus Fruticosus (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Trilisa Odoratissima (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Zanthoxylum Americanum (Plant) Rel Props:Source_db:cmaup_ingredients