[(1S,2R,3R,4R,5R,6S,7S,8R,9R,10S,13R,14R,16S,17S,18R)-11-ethyl-5,7,14-trihydroxy-6,8,16,18-tetramethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
PubChem CID: 155568592
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| Compound Synonyms | CHEMBL4591154 |
|---|---|
| Topological Polar Surface Area | 136.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1120.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | [(1S,2R,3R,4R,5R,6S,7S,8R,9R,10S,13R,14R,16S,17S,18R)-11-ethyl-5,7,14-trihydroxy-6,8,16,18-tetramethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.2 |
| Molecular Formula | C33H47NO10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VEMVATSAPLNYSX-DIMAMZENSA-N |
| Fcsp3 | 0.7878787878787878 |
| Logs | -3.953 |
| Rotatable Bond Count | 10.0 |
| Logd | 1.838 |
| Compound Name | [(1S,2R,3R,4R,5R,6S,7S,8R,9R,10S,13R,14R,16S,17S,18R)-11-ethyl-5,7,14-trihydroxy-6,8,16,18-tetramethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 617.32 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 617.32 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 617.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2620722909090936 |
| Inchi | InChI=1S/C33H47NO10/c1-7-34-15-30(16-39-2)19(35)13-20(40-3)32-18-14-31(38)27(44-29(37)17-11-9-8-10-12-17)21(18)33(43-6,26(36)28(31)42-5)22(25(32)34)23(41-4)24(30)32/h8-12,18-28,35-36,38H,7,13-16H2,1-6H3/t18-,19-,20+,21-,22+,23+,24-,25+,26+,27-,28+,30+,31-,32+,33-/m1/s1 |
| Smiles | CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H]([C@@H]31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)OC)OC)OC)O)COC |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Carmichaelii (Plant) Rel Props:Source_db:cmaup_ingredients