[(1R,2S,3S,4R,5R,6S,7S,8S,9R,13S,16S,17R,18R)-8-acetyloxy-2,5,7-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: 70690650
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| Compound Synonyms | CHEMBL2062828 |
|---|---|
| Topological Polar Surface Area | 153.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1210.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | [(1R,2S,3S,4R,5R,6S,7S,8S,9R,13S,16S,17R,18R)-8-acetyloxy-2,5,7-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 | -0.2 |
| Molecular Formula | C33H45NO11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SVUMJTTZPBISDC-WVFHMKPISA-N |
| Fcsp3 | 0.7575757575757576 |
| Logs | -3.76 |
| Rotatable Bond Count | 10.0 |
| Logd | 1.385 |
| Compound Name | [(1R,2S,3S,4R,5R,6S,7S,8S,9R,13S,16S,17R,18R)-8-acetyloxy-2,5,7-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 | 631.299 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 631.299 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 631.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.088224466666667 |
| Inchi | InChI=1S/C33H45NO11/c1-17(35)45-33-20-21(42-5)22-29(16-40-3)13-12-19(41-4)32(22,24(20)34(2)15-29)31(39)14-30(38,27(43-6)25(33)36)26(23(31)33)44-28(37)18-10-8-7-9-11-18/h7-11,19-27,36,38-39H,12-16H2,1-6H3/t19-,20-,21-,22+,23-,24?,25-,26+,27-,29-,30+,31-,32+,33-/m0/s1 |
| Smiles | CC(=O)O[C@@]12[C@H]3[C@@H]([C@@H]4[C@]5(CC[C@@H]([C@@]4(C3N(C5)C)[C@]6([C@@H]1[C@H]([C@](C6)([C@H]([C@@H]2O)OC)O)OC(=O)C7=CC=CC=C7)O)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