[(1S,2R,3R,4R,5R,6S,7S,8R,9R,10S,13R,14R,16S,17S,18R)-8-butoxy-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
PubChem CID: 155562531
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| Compound Synonyms | CHEMBL4571591 |
|---|---|
| Topological Polar Surface Area | 136.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1150.0 |
| 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)-8-butoxy-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.1 |
| Molecular Formula | C35H51NO10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DDNOAQZENPYNKJ-BHMNHYNJSA-N |
| Fcsp3 | 0.8 |
| Logs | -4.107 |
| Rotatable Bond Count | 12.0 |
| Logd | 2.518 |
| Compound Name | [(1S,2R,3R,4R,5R,6S,7S,8R,9R,10S,13R,14R,16S,17S,18R)-8-butoxy-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 645.351 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 645.351 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 645.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8540197391304365 |
| Inchi | InChI=1S/C35H51NO10/c1-7-8-14-45-35-23-20(16-33(40,30(44-6)28(35)38)29(23)46-31(39)19-12-10-9-11-13-19)34-22(42-4)15-21(37)32(18-41-3)17-36(2)27(34)24(35)25(43-5)26(32)34/h9-13,20-30,37-38,40H,7-8,14-18H2,1-6H3/t20-,21-,22+,23-,24+,25+,26-,27+,28+,29-,30+,32+,33-,34+,35-/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](C[C@H]([C@@]7([C@H]5[C@H]([C@H]2[C@@H]6N(C7)C)OC)COC)O)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