6-chloro-2-methyl-1,1-dioxo-3-(2,2,2-trifluoroethylsulfanylmethyl)-3,4-dihydro-1lambda6,2,4-benzothiadiazine-7-sulfonamide
PubChem CID: 24848119
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| Compound Synonyms | Renese-R, 60747-11-7, Yohimban-16-carboxylic acid, 11,17-dimethoxy-18-((3,4,5- trimethoxybenzoyl)oxy)-, methyl ester, (3beta,16beta,17alpha,18beta,20alpha)-, mixt. with 6-chloro-3,4-dihydro-2-methyl-3-(((2,2,2-trifluoroethyl)thio)methyl)-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide, DTXSID00209571 |
|---|---|
| Topological Polar Surface Area | 269.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 69.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1690.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | 6-chloro-2-methyl-1,1-dioxo-3-(2,2,2-trifluoroethylsulfanylmethyl)-3,4-dihydro-1lambda6,2,4-benzothiadiazine-7-sulfonamide, methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate |
| Prediction Hob | 0.0 |
| Molecular Formula | C44H53ClF3N5O13S3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AOVLLWMIDXRCTA-BQTSRIDJSA-N |
| Fcsp3 | 0.5 |
| Logs | -5.056 |
| Rotatable Bond Count | 14.0 |
| Logd | 3.736 |
| Compound Name | 6-chloro-2-methyl-1,1-dioxo-3-(2,2,2-trifluoroethylsulfanylmethyl)-3,4-dihydro-1lambda6,2,4-benzothiadiazine-7-sulfonamide, methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1047.24 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1047.24 |
| Hydrogen Bond Acceptor Count | 21.0 |
| Molecular Weight | 1048.6 |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -9.350100991304348 |
| Inchi | InChI=1S/C33H40N2O9.C11H13ClF3N3O4S3/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19, 1-18-10(4-23-5-11(13,14)15)17-7-2-6(12)8(24(16,19)20)3-9(7)25(18,21)22/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3, 2-3,10,17H,4-5H2,1H3,(H2,16,19,20)/t18-,22+,24-,27-,28+,31+, /m1./s1 |
| Smiles | CN1C(NC2=CC(=C(C=C2S1(=O)=O)S(=O)(=O)N)Cl)CSCC(F)(F)F.CO[C@H]1[C@@H](C[C@@H]2CN3CCC4=C([C@H]3C[C@@H]2[C@@H]1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alstonia Yunnanensis (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 Rauvolfia Vomitoria (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Rauvolfia Yunnanensis (Plant) Rel Props:Source_db:cmaup_ingredients