8-Acetyl-14-benzoylchasmanine
PubChem CID: 196058
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| Compound Synonyms | 8-Acetyl-14-benzoylchasmanine, 13,15-Dideoxyaconitine, 4296-54-2, [8-acetyloxy-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate, DTXSID70962808, DA-49089, 8-(Acetyloxy)-20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl benzoate, Aconitane-3,8,14-triol, 20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)-, 8-acetate 14-benzoate, (1alpha,3alpha,6alpha,14alpha,16beta)-, Aconitane-8,14-diol, 20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)-, 8-acetate 14-benzoate, (1alpha,6alpha,14alpha,16beta)- |
|---|---|
| Topological Polar Surface Area | 92.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1100.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [8-acetyloxy-11-ethyl-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 | 3.3 |
| Molecular Formula | C34H47NO8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YVVFVJVAHWNXNY-UHFFFAOYSA-N |
| Fcsp3 | 0.7647058823529411 |
| Logs | -4.742 |
| Rotatable Bond Count | 11.0 |
| Logd | 3.096 |
| Compound Name | 8-Acetyl-14-benzoylchasmanine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 597.33 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 597.33 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 597.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.989699613953489 |
| Inchi | InChI=1S/C34H47NO8/c1-7-35-17-32(18-38-3)14-13-24(40-5)34-22-15-21-23(39-4)16-33(43-19(2)36,26(30(34)35)28(41-6)29(32)34)25(22)27(21)42-31(37)20-11-9-8-10-12-20/h8-12,21-30H,7,13-18H2,1-6H3 |
| Smiles | CCN1CC2(CCC(C34C2C(C(C31)C5(CC(C6CC4C5C6OC(=O)C7=CC=CC=C7)OC)OC(=O)C)OC)OC)COC |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Sungpanense (Plant) Rel Props:Source_db:cmaup_ingredients