14-Benzoylaconine
PubChem CID: 20055771
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| Compound Synonyms | Benzoylaconine, 466-24-0, [(1S,2R,3R,4R,5R,6S,7S,8R,9R,13R,14R,16S,17S,18R)-11-ethyl-5,7,8,14-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate, 14-Benzoylaconine, aconine benzoate, 14-O-benzoylaconine, CHEBI:132633, SCHEMBL2977326, CHEMBL2062825, (1alpha,3alpha,6alpha,14alpha,15alpha,16beta)-20-ethyl-3,8,13,15-tetrahydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl benzoate, 20-ethyl-3alpha,8,13,15alpha-tetrahydroxy-1alpha,6alpha,16beta-trimethoxy-4-(methoxymethyl)aconitan-14alpha-yl benzoate, FB73893, 1ST40293, DA-51028, NS00094333, (1S,2R,3R,4R,5R,6S,7S,8R,9R,13R,14R,16S,17S,18R)-11-ETHYL-5,7,8,14-TETRAHYDROXY-6,16,18-TRIMETHOXY-13-(METHOXYMETHYL)-11-AZAHEXACYCLO[7.7.2.1(2),?.0(1),(1)?.0(3),?.0(1)(3),(1)?]NONADECAN-4-YL BENZOATE |
|---|---|
| Topological Polar Surface Area | 147.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1100.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | [(1S,2R,3R,4R,5R,6S,7S,8R,9R,13R,14R,16S,17S,18R)-11-ethyl-5,7,8,14-tetrahydroxy-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 | -0.3 |
| Molecular Formula | C32H45NO10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DHJXZSFKLJCHLH-KYSNEVMMSA-N |
| Fcsp3 | 0.78125 |
| Logs | -3.846 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.435 |
| Compound Name | 14-Benzoylaconine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 603.304 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 603.304 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 603.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9032516139534907 |
| Inchi | InChI=1S/C32H45NO10/c1-6-33-14-29(15-39-2)18(34)12-19(40-3)31-17-13-30(37)26(43-28(36)16-10-8-7-9-11-16)20(17)32(38,25(35)27(30)42-5)21(24(31)33)22(41-4)23(29)31/h7-11,17-27,34-35,37-38H,6,12-15H2,1-5H3/t17-,18-,19+,20-,21+,22+,23-,24?,25+,26-,27+,29+,30-,31+,32-/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@H]4C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)O)OC)OC)O)COC |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Anthora (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Aconitum Carmichaelii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Aconitum Ciliare (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Aconitum Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Aconitum Kusnezoffii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Aconitum Pendulum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Aconitum Soongaricum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Aconitum Triphyllum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all