[(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-4-acetyloxy-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID: 101631701
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 161.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC12CCCC34C(CC1)C(CC23)C1CCC2CC1C4C2)C1CCCCC1C1C(C)CCC1C |
| Np Classifier Class | Terpenoid alkaloids |
| Deep Smiles | CCNC[C@@]CC[C@@H][C@][C@H]8[C@]O)[C@H][C@H]95)OC)))[C@@][C@@H][C@H]6C[C@@H][C@@H]5OC=O)C))))[C@H]C7)OC)))))))O)))))OC)))))COC=O)cccccc6NC=O)C[C@@H]C5=O))C |
| Heavy Atom Count | 51.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC(OCC12CCCC34C5CC6CCC(C5C6)C(CC13)C4NC2)C1CCCCC1N1C(O)CCC1O |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1480.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | [(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-4-acetyloxy-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C38H50N2O11 |
| Scaffold Graph Node Bond Level | O=C(OCC12CCCC34C5CC6CCC(C5C6)C(CC13)C4NC2)c1ccccc1N1C(=O)CCC1=O |
| Inchi Key | IPWQJEONCUFCOR-RYCHYCMYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 11.0 |
| Synonyms | nudicauline |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)OC, CN(C)C, CO, COC, cC(=O)OC, cN1C(=O)CCC1=O |
| Compound Name | [(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-4-acetyloxy-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate |
| Exact Mass | 710.341 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 710.341 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 710.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C38H50N2O11/c1-7-39-17-35(18-50-33(44)21-10-8-9-11-24(21)40-27(42)14-19(2)32(40)43)13-12-26(48-5)37-23-15-22-25(47-4)16-36(45,28(23)29(22)51-20(3)41)38(46,34(37)39)31(49-6)30(35)37/h8-11,19,22-23,25-26,28-31,34,45-46H,7,12-18H2,1-6H3/t19-,22+,23+,25-,26-,28+,29-,30+,31-,34-,35-,36+,37-,38+/m0/s1 |
| Smiles | CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@]([C@H]31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC(=O)C)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N8C(=O)C[C@@H](C8=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 Delphinium Semibarbatum (Plant) Rel Props:Reference:ISBN:9788185042145 - 2. Outgoing r'ship
FOUND_INto/from Delphinium Zalil (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788172362300