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Irehdiamine B

PubChem CID: 15560372

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Compound Synonyms Irehdiamine B, Kurchamine, Kurchamin, MTTRNPRLWQGKCB-KUJPYBTHSA-N, Pregn-5-ene-3.beta.,20.alpha.-diamine, N3-methyl-, Pregn-5-ene-3,20-diamine, N3-methyl-, (3.beta.,20S)-
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 38.1
Hydrogen Bond Donor Count 2.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCC2C(C1)CCC1C3CCCC3CCC21
Np Classifier Class Pregnane steroids
Deep Smiles CN[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6CC[C@@H]5[C@@H]N)C))))))C))))))))C6))C
Heavy Atom Count 24.0
Classyfire Class Steroids and steroid derivatives
Scaffold Graph Node Level C1CCC2C(C1)CCC1C3CCCC3CCC21
Classyfire Subclass Pregnane steroids
Isotope Atom Count 0.0
Molecular Complexity 526.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 8.0
Iupac Name (3S,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-aminoethyl]-N,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 4.5
Gsk 4 400 Rule False
Molecular Formula C22H38N2
Scaffold Graph Node Bond Level C1=C2CCCCC2C2CCC3CCCC3C2C1
Prediction Swissadme 1.0
Inchi Key MTTRNPRLWQGKCB-KUJPYBTHSA-N
Silicos It Class Moderately soluble
Fcsp3 0.9090909090909092
Logs -3.923
Rotatable Bond Count 2.0
Logd 4.118
Synonyms irehdiamine b, kurchamine
Esol Class Moderately soluble
Functional Groups CC=C(C)C, CN, CNC
Compound Name Irehdiamine B
Prediction Hob Swissadme 1.0
Exact Mass 330.303
Formal Charge 0.0
Monoisotopic Mass 330.303
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 330.5
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
Esol -4.611372
Inchi InChI=1S/C22H38N2/c1-14(23)18-7-8-19-17-6-5-15-13-16(24-4)9-11-21(15,2)20(17)10-12-22(18,19)3/h5,14,16-20,24H,6-13,23H2,1-4H3/t14-,16-,17-,18+,19-,20-,21-,22+/m0/s1
Smiles C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)NC)C)C)N
Nring 4.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Steroids