Dispegatrine
PubChem CID: 6438930
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| Compound Synonyms | Dispegatrine, 102488-56-2, 9,9'-Bisarpaganium, 10,10',17,17'-tetrahydroxy04,4'-dimethyl-, Q15410956, (15E)-15-ethylidene-8-[(15E)-15-ethylidene-7-hydroxy-13-(hydroxymethyl)-17-methyl-3-aza-17-azoniapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraen-8-yl]-13-(hydroxymethyl)-17-methyl-3-aza-17-azoniapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraen-7-ol |
|---|---|
| Topological Polar Surface Area | 113.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1290.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (15E)-15-ethylidene-8-[(15E)-15-ethylidene-7-hydroxy-13-(hydroxymethyl)-17-methyl-3-aza-17-azoniapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraen-8-yl]-13-(hydroxymethyl)-17-methyl-3-aza-17-azoniapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraen-7-ol |
| Prediction Hob | 0.0 |
| Xlogp | 3.2 |
| Molecular Formula | C40H48N4O4+2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZYQNRMXWHKJVLH-FDWQPRGYSA-P |
| Fcsp3 | 0.5 |
| Logs | -0.739 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.62 |
| Compound Name | Dispegatrine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 648.368 |
| Formal Charge | 2.0 |
| Monoisotopic Mass | 648.368 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 648.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -5.958357600000001 |
| Inchi | InChI=1S/C40H46N4O4/c1-5-19-15-43(3)29-13-23-35-27(41-39(23)31(43)11-21(19)25(29)17-45)7-9-33(47)37(35)38-34(48)10-8-28-36(38)24-14-30-26(18-46)22-12-32(40(24)42-28)44(30,4)16-20(22)6-2/h5-10,21-22,25-26,29-32,41-42,45-46H,11-18H2,1-4H3/p+2/b19-5-,20-6- |
| Smiles | C/C=C/1\C2C(C3[N+](C1)(C(C2)C4=C(C3)C5=C(N4)C=CC(=C5C6=C(C=CC7=C6C8=C(N7)C9[N+]1(C(C8)C(C(C9)/C(=C\C)/C1)CO)C)O)O)C)CO |
| Nring | 12.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Menispermum Dauricum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Rauvolfia Verticillata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Sinomenium Acutum (Plant) Rel Props:Source_db:cmaup_ingredients