(1R,2R,5S,6S,7S,8S,11S)-2-[(1R)-1-hydroxyethyl]-1'-methoxy-4-methylspiro[9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane-7,3'-indole]-2'-one
PubChem CID: 101601180
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 62.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCCC2C12C1CCC3C(C1)C1CCC3C12 |
| Np Classifier Class | Strychnos type |
| Deep Smiles | CONcccccc6[C@]C9=O))[C@H]OC[C@@H][C@@H][C@H]7[C@][C@@H]5C9))CN5C)))[C@H]O)C |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Gelsemium alkaloids |
| Scaffold Graph Node Level | OC1NC2CCCCC2C12C1CC3C(CO1)C1NCC3C12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 687.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1R,2R,5S,6S,7S,8S,11S)-2-[(1R)-1-hydroxyethyl]-1'-methoxy-4-methylspiro[9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane-7,3'-indole]-2'-one |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 1.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H26N2O4 |
| Scaffold Graph Node Bond Level | O=C1Nc2ccccc2C12C1CC3C(CO1)C1NCC3C12 |
| Inchi Key | HNTFOMODUWFBCP-TYFSPFAISA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 19-(r)-hydroxydihydrogelsevirine |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, CO, COC, cN(OC)C(C)=O |
| Compound Name | (1R,2R,5S,6S,7S,8S,11S)-2-[(1R)-1-hydroxyethyl]-1'-methoxy-4-methylspiro[9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane-7,3'-indole]-2'-one |
| Exact Mass | 370.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 370.189 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 370.4 |
| 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/C21H26N2O4/c1-11(24)20-10-22(2)17-12-9-27-16(8-14(12)20)21(18(17)20)13-6-4-5-7-15(13)23(26-3)19(21)25/h4-7,11-12,14,16-18,24H,8-10H2,1-3H3/t11-,12+,14-,16+,17-,18+,20-,21+/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)O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Gelsemium Elegans (Plant) Rel Props:Reference:ISBN:9788172362300