(1R,2S,5S,6S,9R,12S,13R)-6,13-dimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icosa-14,17-dien-16-one
PubChem CID: 101672255
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 29.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C(CCC3C2CCC24CCCC2CCC34)C1 |
| Np Classifier Class | Androstane steroids, Steroidal alkaloids |
| Deep Smiles | O=CC=C[C@]C=C6)CC[C@@H][C@@H]6CC[C@@][C@H]6CC[C@@H]5[C@@H]NC8))C))))))))))))))C |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CCC2C(CCC3C2CCC24CNCC2CCC34)C1 |
| Classyfire Subclass | Oxosteroids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 619.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1R,2S,5S,6S,9R,12S,13R)-6,13-dimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icosa-14,17-dien-16-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H29NO |
| Scaffold Graph Node Bond Level | O=C1C=CC2C(=C1)CCC1C2CCC23CNCC2CCC13 |
| Inchi Key | RYMSXDCZDKINTN-BDOTYWONSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | norholadiene |
| Esol Class | Moderately soluble |
| Functional Groups | CC1=CC(=O)C=CC1, CNC |
| Compound Name | (1R,2S,5S,6S,9R,12S,13R)-6,13-dimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icosa-14,17-dien-16-one |
| Exact Mass | 311.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 311.225 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 311.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H29NO/c1-13-17-5-6-19-16-4-3-14-11-15(23)7-9-20(14,2)18(16)8-10-21(17,19)12-22-13/h7,9,11,13,16-19,22H,3-6,8,10,12H2,1-2H3/t13-,16+,17+,18-,19-,20-,21-/m0/s1 |
| Smiles | C[C@H]1[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCC5=CC(=O)C=C[C@]45C)CN1 |
| Np Classifier Biosynthetic Pathway | Alkaloids, Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Steroids, Pseudoalkaloids |
- 1. Outgoing r'ship
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