(1S,2R,3R,4S,5S,6S,8R,12S,13S,16R,19S,20R,21S)-14-ethyl-6,19-dimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosane-4,21-diol
PubChem CID: 101662590
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 80.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CC2CCC3C4(C1)C2CC31CCCC12CCC1CC4C2C1 |
| Np Classifier Class | Terpenoid alkaloids |
| Deep Smiles | CO[C@H]C[C@]OCO[C@@]5[C@@H]O)[C@H][C@@][C@@H]C[C@H]%13[C@@H][C@H]%135)O)))))[C@@H]5NCC))C[C@]6C)CC[C@@H]8OC |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CC2CNC3C4(C1)C2CC31OCOC12CCC1CC4C2C1 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 811.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | (1S,2R,3R,4S,5S,6S,8R,12S,13S,16R,19S,20R,21S)-14-ethyl-6,19-dimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosane-4,21-diol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C24H37NO6 |
| Scaffold Graph Node Bond Level | C1CC2CNC3C4(C1)C2CC31OCOC12CCC1CC4C2C1 |
| Inchi Key | RLBOHEVJVBXZQZ-FCXNFKKQSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | delelatine |
| Esol Class | Soluble |
| Functional Groups | C1OCCO1, CN(C)C, CO, COC |
| Compound Name | (1S,2R,3R,4S,5S,6S,8R,12S,13S,16R,19S,20R,21S)-14-ethyl-6,19-dimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosane-4,21-diol |
| Exact Mass | 435.262 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 435.262 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 435.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C24H37NO6/c1-5-25-10-21(2)7-6-15(29-4)23-13-8-12-14(28-3)9-22(16(13)17(12)26)24(20(23)25,31-11-30-22)19(27)18(21)23/h12-20,26-27H,5-11H2,1-4H3/t12-,13-,14+,15+,16-,17+,18-,19+,20+,21+,22-,23+,24-/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]7O)OC)OCO5)O)OC)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