Complanadine B
PubChem CID: 11488838
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| Compound Synonyms | Complanadine B, (1R,9R,10R,16R)-16-Methyl-5-[(1R,9S,10R,16R)-16-methyl-6,14-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]-6,14-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one, (1R,9R,10R,16R)-16-methyl-5-((1R,9S,10R,16R)-16-methyl-6,14-diazatetracyclo(7.5.3.01,10.02,7)heptadeca-2(7),3,5-trien-4-yl)-6,14-diazatetracyclo(7.5.3.01,10.02,7)heptadeca-2(7),3,5-trien-8-one, CHEMBL1644380 |
|---|---|
| Topological Polar Surface Area | 66.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 924.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1R,9R,10R,16R)-16-methyl-5-[(1R,9S,10R,16R)-16-methyl-6,14-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]-6,14-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-8-one |
| Prediction Hob | 0.0 |
| Xlogp | 4.3 |
| Molecular Formula | C32H40N4O |
| Prediction Swissadme | 1.0 |
| Inchi Key | RRPXLCVXAVGMCD-PMCZBPHQSA-N |
| Fcsp3 | 0.65625 |
| Logs | -3.457 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.653 |
| Compound Name | Complanadine B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 496.32 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 496.32 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 496.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.808833800000001 |
| Inchi | InChI=1S/C32H40N4O/c1-18-11-20-14-28-26(31(15-18)23(20)5-3-9-34-31)13-21(17-33-28)27-8-7-25-29(36-27)30(37)22-12-19(2)16-32(25)24(22)6-4-10-35-32/h7-8,13,17-20,22-24,34-35H,3-6,9-12,14-16H2,1-2H3/t18-,19-,20+,22-,23-,24-,31-,32-/m1/s1 |
| Smiles | C[C@@H]1C[C@H]2CC3=C(C=C(C=N3)C4=NC5=C(C=C4)[C@@]67C[C@@H](C[C@H]([C@H]6CCCN7)C5=O)C)[C@@]8(C1)[C@@H]2CCCN8 |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Chasmanthum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Gaillardia Pulchella (Plant) Rel Props:Source_db:cmaup_ingredients