2-[(1S)-1-[(8R,9S,10S,13S,14S,17R)-3,3-dimethoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl]-5-methylpiperidine
PubChem CID: 101967110
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 30.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CC2CCC3C2CCC2C4CCCCC4CCC23)CC1 |
| Np Classifier Class | Steroidal alkaloids |
| Deep Smiles | COCOC))CC[C@]CC6)CC[C@@H][C@@H]6CC[C@][C@H]6CC[C@@H]5[C@@H]CCCCCN6))C)))))C))))))C)))))))))C |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC(CC2CCC3C2CCC2C4CCCCC4CCC23)NC1 |
| Classyfire Subclass | Steroidal alkaloids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 676.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | 2-[(1S)-1-[(8R,9S,10S,13S,14S,17R)-3,3-dimethoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl]-5-methylpiperidine |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 7.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H51NO2 |
| Scaffold Graph Node Bond Level | C1CCC(CC2CCC3C2CCC2C4CCCCC4CCC23)NC1 |
| Inchi Key | DBJXVOKDPYNCEC-CFMOPBSISA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | solaquitidine |
| Esol Class | Poorly soluble |
| Functional Groups | CNC, COC(C)(C)OC |
| Compound Name | 2-[(1S)-1-[(8R,9S,10S,13S,14S,17R)-3,3-dimethoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl]-5-methylpiperidine |
| Exact Mass | 445.392 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 445.392 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 445.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C29H51NO2/c1-19-7-12-26(30-18-19)20(2)23-10-11-24-22-9-8-21-17-29(31-5,32-6)16-15-27(21,3)25(22)13-14-28(23,24)4/h19-26,30H,7-18H2,1-6H3/t19?,20-,21?,22-,23+,24-,25-,26?,27-,28+/m0/s1 |
| Smiles | CC1CCC(NC1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCC5[C@@]4(CCC(C5)(OC)OC)C)C |
| Np Classifier Biosynthetic Pathway | Alkaloids, Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Pseudoalkaloids |
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FOUND_INto/from Solanum Anguivi (Plant) Rel Props:Reference:ISBN:9788172361150