(2S,3R,11bS)-3-ethyl-2-[[(1R)-6-hydroxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-ol
PubChem CID: 156009580
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| Compound Synonyms | CHEMBL4634283 |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 155.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Inchi Key | ODDKUAWPSHXAGM-RRIUYYMGSA-N |
| Fcsp3 | 0.5 |
| Rotatable Bond Count | 4.0 |
| Heavy Atom Count | 48.0 |
| Compound Name | (2S,3R,11bS)-3-ethyl-2-[[(1R)-6-hydroxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-ol, 2,2,2-trifluoroacetic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 689.254 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 689.254 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 792.0 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 689.6 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 3.0 |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2S,3R,11bS)-3-ethyl-2-[[(1R)-6-hydroxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-10-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-ol, 2,2,2-trifluoroacetic acid |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -4.9149800000000035 |
| Inchi | InChI=1S/C28H35N3O3.2C2HF3O2/c1-3-16-15-31-9-7-17-12-26(33)27(34-2)14-21(17)25(31)11-18(16)10-24-28-20(6-8-29-24)22-13-19(32)4-5-23(22)30-28, 2*3-2(4,5)1(6)7/h4-5,12-14,16,18,24-25,29-30,32-33H,3,6-11,15H2,1-2H3, 2*(H,6,7)/t16-,18-,24+,25-, , /m0../s1 |
| Smiles | CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1C[C@@H]4C5=C(CCN4)C6=C(N5)C=CC(=C6)O)OC)O.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C32H37F6N3O7 |
- 1. Outgoing r'ship
FOUND_INto/from Gloriosa Superba (Plant) Rel Props:Source_db:cmaup_ingredients