[(1S,2R,3R,4S,5R,6S,8R,12S,13S,16S,19S,20R,21S)-14-ethyl-4,6,19,21-tetramethoxy-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-16-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate
PubChem CID: 101662587
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 122.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCC12CCCC34C5CC6CCC7(CCCC7(CC13)C4CC2)C5C6)C1CCCCC1C1C(C)CCC1C |
| Np Classifier Class | Terpenoid alkaloids |
| Deep Smiles | CCNC[C@@]CC[C@@H][C@@][C@H]8[C@]OCO[C@]5[C@@H][C@H]9C[C@@H][C@@H]5OC)))[C@H]C7)OC)))))))))))[C@H][C@H]95)OC))))))OC)))))COC=O)cccccc6NC=O)CCC5=O))C |
| Heavy Atom Count | 50.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC(OCC12CCCC34C5CC6CCC7(OCOC7(CC13)C4NC2)C5C6)C1CCCCC1N1C(O)CCC1O |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1430.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | [(1S,2R,3R,4S,5R,6S,8R,12S,13S,16S,19S,20R,21S)-14-ethyl-4,6,19,21-tetramethoxy-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-16-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C38H50N2O10 |
| Scaffold Graph Node Bond Level | O=C(OCC12CCCC34C5CC6CCC7(OCOC7(CC13)C4NC2)C5C6)c1ccccc1N1C(=O)CCC1=O |
| Inchi Key | KOWWOODYPWDWOJ-VKEMCYROSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 10.0 |
| Synonyms | elatine |
| Esol Class | Moderately soluble |
| Functional Groups | C1OCCO1, CN(C)C, COC, cC(=O)OC, cN1C(=O)CCC1=O |
| Compound Name | [(1S,2R,3R,4S,5R,6S,8R,12S,13S,16S,19S,20R,21S)-14-ethyl-4,6,19,21-tetramethoxy-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-16-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate |
| Exact Mass | 694.347 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 694.347 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 694.8 |
| Gi Absorption | True |
| 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/C38H50N2O10/c1-7-39-17-35(18-48-33(43)21-10-8-9-11-24(21)40-27(41)14-20(2)32(40)42)13-12-26(45-4)37-23-15-22-25(44-3)16-36(28(23)29(22)46-5)38(34(37)39,50-19-49-36)31(47-6)30(35)37/h8-11,20,22-23,25-26,28-31,34H,7,12-19H2,1-6H3/t20?,22-,23-,25+,26+,28-,29+,30-,31+,34+,35+,36-,37+,38-/m1/s1 |
| Smiles | CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@]5([C@H]31)[C@]6(C[C@@H]([C@H]7C[C@@H]4[C@@H]6[C@H]7OC)OC)OCO5)OC)OC)COC(=O)C8=CC=CC=C8N9C(=O)CC(C9=O)C |
| Np Classifier Biosynthetic Pathway | Alkaloids, Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Pseudoalkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Delphinium Elatum (Plant) Rel Props:Reference:ISBN:9788172362300 - 2. Outgoing r'ship
FOUND_INto/from Delphinium Vestitum (Plant) Rel Props:Reference:ISBN:9780387706375