[(1S,2R,3R,4R,5S,6S,8R,9R,10R,13S,16S,17R,18R)-8-acetyloxy-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] (E)-3-phenylprop-2-enoate
PubChem CID: 101600178
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 113.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCC1CCCCC1)CC1C2CCC3C4CC5C6CCCC5(C4CC6)C(C2)C13 |
| Np Classifier Class | Terpenoid alkaloids |
| Deep Smiles | COC[C@@]CC[C@@H][C@@][C@@H]6[C@@H]OC))[C@@H][C@H]5NC%11)CC))))[C@@][C@@H][C@H]7C[C@@][C@@H]5OC=O)/C=C/cccccc6)))))))))))[C@H]C7)OC)))O)))))OC=O)C))))))))OC |
| Heavy Atom Count | 46.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)OC1C2CCC3C4CC5C6CCCC5(C(C2)C31)C4NC6 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1220.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | [(1S,2R,3R,4R,5S,6S,8R,9R,10R,13S,16S,17R,18R)-8-acetyloxy-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] (E)-3-phenylprop-2-enoate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C36H49NO9 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)OC1C2CCC3C4CC5C6CCCC5(C(C2)C31)C4NC6 |
| Inchi Key | TUDVGRLJFDPGNJ-VGAWPALCSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 12.0 |
| Synonyms | chasmanthinine |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)OC, CN(C)C, CO, COC, c/C=C/C(=O)OC |
| Compound Name | [(1S,2R,3R,4R,5S,6S,8R,9R,10R,13S,16S,17R,18R)-8-acetyloxy-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] (E)-3-phenylprop-2-enoate |
| Exact Mass | 639.341 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 639.341 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 639.8 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C36H49NO9/c1-7-37-19-33(20-41-3)16-15-24(42-4)36-23-17-34(40)25(43-5)18-35(46-21(2)38,28(31(36)37)29(44-6)30(33)36)27(23)32(34)45-26(39)14-13-22-11-9-8-10-12-22/h8-14,23-25,27-32,40H,7,15-20H2,1-6H3/b14-13+/t23-,24+,25+,27-,28+,29+,30-,31-,32-,33+,34+,35-,36+/m1/s1 |
| Smiles | CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@@H]([C@H]31)[C@]5(C[C@@H]([C@]6(C[C@@H]4[C@@H]5[C@H]6OC(=O)/C=C/C7=CC=CC=C7)O)OC)OC(=O)C)OC)OC)COC |
| Np Classifier Biosynthetic Pathway | Alkaloids, Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Pseudoalkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Chasmanthum (Plant) Rel Props:Reference:ISBN:9788185042053