[(1S,2R,3R,4S,5R,6S,8R,12S,13S,16R,19S,20R,21S)-14-ethyl-4,6,19-trimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docos-17-en-21-yl] acetate
PubChem CID: 101647998
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 75.7 |
| Hydrogen Bond Donor Count | 0.0 |
| 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]OC=O)C)))[C@H][C@@][C@@H]C[C@H]%13[C@@H][C@H]%135)OC))))))[C@@H]5NCC))C[C@]6C)C=C[C@@H]8OC |
| Heavy Atom Count | 35.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CC2CNC3C4(C1)C2CC31OCOC12CCC1CC4C2C1 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 973.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | [(1S,2R,3R,4S,5R,6S,8R,12S,13S,16R,19S,20R,21S)-14-ethyl-4,6,19-trimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docos-17-en-21-yl] acetate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H39NO7 |
| Scaffold Graph Node Bond Level | C1=CC2CNC3C4(C1)C2CC31OCOC12CCC1CC4C2C1 |
| Inchi Key | AARMMVPNMUKXKI-JJQLKCKLSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | tatsiensine |
| Esol Class | Soluble |
| Functional Groups | C1OCCO1, CC(=O)OC, CC=CC, CN(C)C, COC |
| Compound Name | [(1S,2R,3R,4S,5R,6S,8R,12S,13S,16R,19S,20R,21S)-14-ethyl-4,6,19-trimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docos-17-en-21-yl] acetate |
| Exact Mass | 489.273 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 489.273 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 489.6 |
| 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/C27H39NO7/c1-7-28-12-24(3)9-8-18(31-5)26-16-10-15-17(30-4)11-25(19(16)20(15)32-6)27(23(26)28,34-13-33-25)22(21(24)26)35-14(2)29/h8-9,15-23H,7,10-13H2,1-6H3/t15-,16-,17+,18+,19-,20+,21-,22+,23+,24+,25-,26+,27-/m1/s1 |
| Smiles | CCN1C[C@@]2(C=C[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(=O)C)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 Caeruleum (Plant) Rel Props:Reference:ISBN:9788172362300; ISBN:9788185042145