Pauciflorine B
PubChem CID: 10552945
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| Compound Synonyms | Pauciflorine B, Dimethyl (1S,9S,18S)-18-hydroxy-4,5-dimethoxy-21-oxo-2,12-diazapentacyclo[14.2.2.19,12.01,9.03,8]henicosa-3(8),4,6,16(20)-tetraene-2,18-dicarboxylate |
|---|---|
| Topological Polar Surface Area | 115.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 954.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | dimethyl (1S,9S,18S)-18-hydroxy-4,5-dimethoxy-21-oxo-2,12-diazapentacyclo[14.2.2.19,12.01,9.03,8]henicosa-3(8),4,6,16(20)-tetraene-2,18-dicarboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 0.9 |
| Molecular Formula | C25H30N2O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SQMISQBTNOKVMW-SDHSZQHLSA-N |
| Fcsp3 | 0.56 |
| Logs | -2.932 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.255 |
| Compound Name | Pauciflorine B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 486.2 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 486.2 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 486.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.129087342857145 |
| Inchi | InChI=1S/C25H30N2O8/c1-32-17-8-7-16-18(19(17)33-2)27(22(30)35-4)25-10-9-15(14-24(25,31)21(29)34-3)6-5-12-26-13-11-23(16,25)20(26)28/h7-9,31H,5-6,10-14H2,1-4H3/t23-,24-,25+/m1/s1 |
| Smiles | COC1=C(C2=C(C=C1)[C@]34CCN(C3=O)CCCC5=CC[C@@]4(N2C(=O)OC)[C@@](C5)(C(=O)OC)O)OC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kopsia Pauciflora (Plant) Rel Props:Source_db:cmaup_ingredients