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(1S,2S,5S,6S,9R,12S,13R,16S,17R,18R,20R)-16-(dimethylamino)-6,7,13,17-tetramethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icosane-18,20-diol

PubChem CID: 101529338

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Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 46.9
Hydrogen Bond Donor Count 2.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCC2C(C1)CCC1C2CCC23CCCC2CCC13
Np Classifier Class Steroidal alkaloids
Deep Smiles O[C@@H]C[C@@]O)[C@H]C)[C@H]CC[C@@]6[C@@H][C@@H]%10[C@@H]CC[C@H][C@]5CC9))CN[C@H]5C))C))))))))))C))))NC)C
Heavy Atom Count 29.0
Classyfire Class Steroids and steroid derivatives
Scaffold Graph Node Level C1CCC2C(C1)CCC1C2CCC23CNCC2CCC13
Classyfire Subclass Steroidal alkaloids
Isotope Atom Count 0.0
Molecular Complexity 669.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 11.0
Iupac Name (1S,2S,5S,6S,9R,12S,13R,16S,17R,18R,20R)-16-(dimethylamino)-6,7,13,17-tetramethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icosane-18,20-diol
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 3.7
Gsk 4 400 Rule False
Molecular Formula C25H44N2O2
Scaffold Graph Node Bond Level C1CCC2C(C1)CCC1C2CCC23CNCC2CCC13
Prediction Swissadme 0.0
Inchi Key OXOKQBJXPMVNLS-WBYSGCIYSA-N
Silicos It Class Soluble
Fcsp3 1.0
Logs -4.056
Rotatable Bond Count 1.0
Logd 3.433
Synonyms regholarrhenine e
Esol Class Moderately soluble
Functional Groups CN(C)C, CO
Compound Name (1S,2S,5S,6S,9R,12S,13R,16S,17R,18R,20R)-16-(dimethylamino)-6,7,13,17-tetramethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icosane-18,20-diol
Prediction Hob Swissadme 0.0
Exact Mass 404.34
Formal Charge 0.0
Monoisotopic Mass 404.34
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 404.6
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 11.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -4.620061800000001
Inchi InChI=1S/C25H44N2O2/c1-15-20(26(4)5)10-11-23(3)18-9-12-24-14-27(6)16(2)17(24)7-8-19(24)22(18)21(28)13-25(15,23)29/h15-22,28-29H,7-14H2,1-6H3/t15-,16+,17-,18+,19+,20+,21-,22-,23-,24+,25-/m1/s1
Smiles C[C@@H]1[C@H](CC[C@]2([C@]1(C[C@H]([C@@H]3[C@@H]2CC[C@@]45[C@H]3CC[C@@H]4[C@@H](N(C5)C)C)O)O)C)N(C)C
Nring 5.0
Np Classifier Biosynthetic Pathway Alkaloids, Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Pseudoalkaloids