[(1S,2R,3R,4S,5S,7R,8S,9S,11R,12S,14R,16R,18S)-4,16,18-triacetyloxy-7-formyl-7,10-dimethyl-15-methylidene-13-oxo-10-azahexacyclo[7.7.1.12,14.01,12.03,8.03,11]octadecan-5-yl] benzoate
PubChem CID: 101324763
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 143.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CC1CCC2C3CC4C5C(C)C6CC(C5(CC6C)C3)C24C1)C1CCCCC1 |
| Np Classifier Class | Terpenoid alkaloids |
| Deep Smiles | O=C[C@]C)C[C@H]OC=O)cccccc6))))))))[C@H][C@][C@@H]6[C@@H]C[C@][C@H]6[C@H]OC=O)C)))[C@H]C=O)[C@@H]6[C@H]%11N%10C)))))C=C)[C@H]6OC=O)C)))))))))))))OC=O)C |
| Heavy Atom Count | 45.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CC23CC4NC5C2C(O)C1CC3C51CC(OC(O)C2CCCCC2)CCC41 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1400.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | [(1S,2R,3R,4S,5S,7R,8S,9S,11R,12S,14R,16R,18S)-4,16,18-triacetyloxy-7-formyl-7,10-dimethyl-15-methylidene-13-oxo-10-azahexacyclo[7.7.1.12,14.01,12.03,8.03,11]octadecan-5-yl] benzoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C34H37NO10 |
| Scaffold Graph Node Bond Level | C=C1CC23CC4NC5C2C(=O)C1CC3C51CC(OC(=O)c2ccccc2)CCC41 |
| Inchi Key | COSBAEJVJIUFND-PEPWSDHPSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 10.0 |
| Synonyms | vakognavine |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C, CC(=O)OC, CC(C)=O, CC=O, CN(C)C, cC(=O)OC |
| Compound Name | [(1S,2R,3R,4S,5S,7R,8S,9S,11R,12S,14R,16R,18S)-4,16,18-triacetyloxy-7-formyl-7,10-dimethyl-15-methylidene-13-oxo-10-azahexacyclo[7.7.1.12,14.01,12.03,8.03,11]octadecan-5-yl] benzoate |
| Exact Mass | 619.242 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 619.242 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 619.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C34H37NO10/c1-15-22-24(40)23-28-34-26(20(35(28)6)12-33(23,29(15)43-17(3)38)27(34)25(22)42-16(2)37)32(5,14-36)13-21(30(34)44-18(4)39)45-31(41)19-10-8-7-9-11-19/h7-11,14,20-23,25-30H,1,12-13H2,2-6H3/t20-,21-,22-,23+,25+,26+,27+,28+,29+,30+,32-,33+,34+/m0/s1 |
| Smiles | CC(=O)O[C@@H]1[C@H]2C(=C)[C@H]([C@]34[C@@H]1[C@]56[C@H]([C@H](C3)N([C@@H]5[C@H]4C2=O)C)[C@](C[C@@H]([C@H]6OC(=O)C)OC(=O)C7=CC=CC=C7)(C)C=O)OC(=O)C |
| Np Classifier Biosynthetic Pathway | Alkaloids, Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Pseudoalkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Ferox (Plant) Rel Props:Reference:ISBN:9788185042145 - 2. Outgoing r'ship
FOUND_INto/from Aconitum Palmatum (Plant) Rel Props:Reference:ISBN:9788185042114