[(1S,2R,3R,4R,5R,6S,7S,8R,9R,10S,13S,16S,17R,18R)-8-butoxy-11-ethyl-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
PubChem CID: 155564931
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| Compound Synonyms | CHEMBL4578709 |
|---|---|
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1130.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | [(1S,2R,3R,4R,5R,6S,7S,8R,9R,10S,13S,16S,17R,18R)-8-butoxy-11-ethyl-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.5 |
| Molecular Formula | C36H53NO9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SGVGJPAMMCEQFQ-PFGYJZKESA-N |
| Fcsp3 | 0.8055555555555556 |
| Logs | -4.297 |
| Rotatable Bond Count | 13.0 |
| Logd | 3.158 |
| Compound Name | [(1S,2R,3R,4R,5R,6S,7S,8R,9R,10S,13S,16S,17R,18R)-8-butoxy-11-ethyl-5,7-dihydroxy-6,16,18-trimethoxy-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 | 643.372 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 643.372 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 643.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.619993339130436 |
| Inchi | InChI=1S/C36H53NO9/c1-7-9-17-45-36-24-22(18-34(40,31(44-6)29(36)38)30(24)46-32(39)21-13-11-10-12-14-21)35-23(42-4)15-16-33(20-41-3)19-37(8-2)28(35)25(36)26(43-5)27(33)35/h10-14,22-31,38,40H,7-9,15-20H2,1-6H3/t22-,23+,24-,25+,26+,27-,28+,29+,30-,31+,33+,34-,35+,36-/m1/s1 |
| Smiles | CCCCO[C@@]12[C@@H]3[C@@H](C[C@@]([C@@H]3OC(=O)C4=CC=CC=C4)([C@H]([C@@H]1O)OC)O)[C@]56[C@H](CC[C@@]7([C@H]5[C@H]([C@H]2[C@@H]6N(C7)CC)OC)COC)OC |
| 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