[(1R)-1-[(1R,2R,5S,6S,7S,8S,11S)-1'-methoxy-4-methyl-2'-oxospiro[9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane-7,3'-indole]-2-yl]ethyl] acetate
PubChem CID: 101601181
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 68.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCCC2C12C1CCC3C(C1)C1CCC3C12 |
| Deep Smiles | CONcccccc6[C@]C9=O))[C@H]OC[C@@H][C@@H][C@H]7[C@][C@@H]5C9))CN5C)))[C@H]OC=O)C)))C |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Gelsemium alkaloids |
| Scaffold Graph Node Level | OC1NC2CCCCC2C12C1CC3C(CO1)C1NCC3C12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 790.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1R)-1-[(1R,2R,5S,6S,7S,8S,11S)-1'-methoxy-4-methyl-2'-oxospiro[9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane-7,3'-indole]-2-yl]ethyl] acetate |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 1.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H28N2O5 |
| Scaffold Graph Node Bond Level | O=C1Nc2ccccc2C12C1CC3C(CO1)C1NCC3C12 |
| Inchi Key | BTZWFBFZHHQPCI-ANBNLFSGSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | 19-(r)-acetyldihydrogelsevirine |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)OC, CN(C)C, COC, cN(OC)C(C)=O |
| Compound Name | [(1R)-1-[(1R,2R,5S,6S,7S,8S,11S)-1'-methoxy-4-methyl-2'-oxospiro[9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane-7,3'-indole]-2-yl]ethyl] acetate |
| Exact Mass | 412.2 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 412.2 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 412.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C23H28N2O5/c1-12(30-13(2)26)22-11-24(3)19-14-10-29-18(9-16(14)22)23(20(19)22)15-7-5-6-8-17(15)25(28-4)21(23)27/h5-8,12,14,16,18-20H,9-11H2,1-4H3/t12-,14+,16-,18+,19-,20+,22-,23+/m1/s1 |
| Smiles | C[C@H]([C@@]12CN([C@H]3[C@@H]1[C@@]4([C@@H]5C[C@@H]2[C@@H]3CO5)C6=CC=CC=C6N(C4=O)OC)C)OC(=O)C |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Gelsemium Elegans (Plant) Rel Props:Reference:ISBN:9788172362300