pauciflorine A
PubChem CID: 44326294
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| Compound Synonyms | pauciflorine A, CHEMBL330724 |
|---|---|
| Topological Polar Surface Area | 132.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1040.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | dimethyl (1S,12S,21S)-21-hydroxy-14,24-dioxo-5,7-dioxa-2,15-diazahexacyclo[17.2.2.112,15.01,12.03,11.04,8]tetracosa-3(11),4(8),9,19(23)-tetraene-2,21-dicarboxylate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 0.1 |
| Is Pains | False |
| Molecular Formula | C24H24N2O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MLORGIUPXVSKEY-SMIHKQSGSA-N |
| Fcsp3 | 0.5 |
| Rotatable Bond Count | 3.0 |
| Compound Name | pauciflorine A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 484.148 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 484.148 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 484.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7632153428571447 |
| Inchi | InChI=1S/C24H24N2O9/c1-32-20(29)23(31)10-13-4-3-9-25-16(27)11-22(19(25)28)14-5-6-15-18(35-12-34-15)17(14)26(21(30)33-2)24(22,23)8-7-13/h5-7,31H,3-4,8-12H2,1-2H3/t22-,23-,24+/m1/s1 |
| Smiles | COC(=O)[C@@]1(CC2=CC[C@]13[C@]4(CC(=O)N(C4=O)CCC2)C5=C(N3C(=O)OC)C6=C(C=C5)OCO6)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kopsia Pauciflora (Plant) Rel Props:Source_db:cmaup_ingredients