[(1R,2S,3S,4R,5R,6R,7S,8S,9R,13R,14R,16S,17R,18R)-2,5,7,8,14-pentahydroxy-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: 70692815
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| Compound Synonyms | CHEMBL2062953 |
|---|---|
| Topological Polar Surface Area | 168.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1140.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | [(1R,2S,3S,4R,5R,6R,7S,8S,9R,13R,14R,16S,17R,18R)-2,5,7,8,14-pentahydroxy-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 | -1.7 |
| Molecular Formula | C31H43NO11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BWSPOWYGDDPLQY-QXNNCFNOSA-N |
| Fcsp3 | 0.7741935483870968 |
| Logs | -3.437 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.237 |
| Compound Name | [(1R,2S,3S,4R,5R,6R,7S,8S,9R,13R,14R,16S,17R,18R)-2,5,7,8,14-pentahydroxy-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 | 605.284 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 605.284 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 605.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.086878013953491 |
| Inchi | InChI=1S/C31H43NO11/c1-32-13-27(14-39-2)16(33)11-17(40-3)30-20(27)19(41-4)18(22(30)32)31(38)21-24(43-26(35)15-9-7-6-8-10-15)28(36,12-29(21,30)37)25(42-5)23(31)34/h6-10,16-25,33-34,36-38H,11-14H2,1-5H3/t16-,17+,18+,19+,20-,21+,22?,23+,24-,25-,27+,28-,29+,30-,31+/m1/s1 |
| Smiles | CN1C[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)O)OC)OC)O)COC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Carmichaelii (Plant) Rel Props:Source_db:cmaup_ingredients