[(1R,2S,3S,4R,5R,6S,7S,8S,9R,13R,14R,16S,17R,18R)-11-ethyl-2,5,7,14-tetrahydroxy-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: 70692798
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| Compound Synonyms | CHEMBL2062831 |
|---|---|
| Topological Polar Surface Area | 157.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1170.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | [(1R,2S,3S,4R,5R,6S,7S,8S,9R,13R,14R,16S,17R,18R)-11-ethyl-2,5,7,14-tetrahydroxy-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 | -0.8 |
| Molecular Formula | C33H47NO11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PXQNVSPYSOPXOE-JDMPSTDXSA-N |
| Fcsp3 | 0.7878787878787878 |
| Logs | -3.333 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.156 |
| Compound Name | [(1R,2S,3S,4R,5R,6S,7S,8S,9R,13R,14R,16S,17R,18R)-11-ethyl-2,5,7,14-tetrahydroxy-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 | 633.315 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 633.315 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 633.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6912236666666685 |
| Inchi | InChI=1S/C33H47NO11/c1-7-34-15-29(16-40-2)18(35)13-19(41-3)32-22(29)21(42-4)20(24(32)34)33(44-6)23-26(45-28(37)17-11-9-8-10-12-17)30(38,14-31(23,32)39)27(43-5)25(33)36/h8-12,18-27,35-36,38-39H,7,13-16H2,1-6H3/t18-,19+,20+,21+,22-,23+,24?,25+,26-,27+,29+,30-,31+,32-,33+/m1/s1 |
| Smiles | CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@@]5([C@@H]6[C@]4(C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)O)OC)OC)OC)O)COC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Carmichaelii (Plant) Rel Props:Source_db:cmaup_ingredients