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(21-Amino-7-hydroxy-10,14,16-trimethyl-19-thia-17-azahexacyclo[12.10.0.02,11.05,10.015,23.018,22]tetracosa-4,15,17,20,22-pentaen-20-yl)-phenylmethanone

PubChem CID: 4348752

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Compound Synonyms QBIHXGYLGBTZMN-UHFFFAOYSA-N, AKOS024368019
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 104.0
Hydrogen Bond Donor Count 2.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC(C1CCCCC1)C1CC2CCC3C(CC4C5CCC6CCCCC6C5CCC34)C2C1
Np Classifier Class Androstane steroids
Deep Smiles OCCCCC=CCCC6CCCC6Ccc5cC)ncc6cN)cs5)C=O)cccccc6)))))))))))))))))C))))))))C6))C
Heavy Atom Count 37.0
Classyfire Class Organooxygen compounds
Scaffold Graph Node Level OC(C1CCCCC1)C1CC2C(NCC3C2CC2C4CCC5CCCCC5C4CCC32)S1
Classyfire Subclass Carbonyl compounds
Isotope Atom Count 0.0
Molecular Complexity 962.0
Database Name imppat_phytochem;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name (21-amino-7-hydroxy-10,14,16-trimethyl-19-thia-17-azahexacyclo[12.10.0.02,11.05,10.015,23.018,22]tetracosa-4,15,17,20,22-pentaen-20-yl)-phenylmethanone
Veber Rule True
Classyfire Superclass Organic oxygen compounds
Xlogp 7.6
Gsk 4 400 Rule False
Molecular Formula C32H36N2O2S
Scaffold Graph Node Bond Level O=C(c1ccccc1)c1cc2c3c(cnc2s1)C1CCC2C4CCCCC4=CCC2C1C3
Inchi Key QBIHXGYLGBTZMN-UHFFFAOYSA-N
Silicos It Class Poorly soluble
Rotatable Bond Count 2.0
Synonyms ketone, ketone (c29h56o)
Esol Class Poorly soluble
Functional Groups CC=C(C)C, CO, cC(c)=O, cN, cnc, csc
Compound Name (21-Amino-7-hydroxy-10,14,16-trimethyl-19-thia-17-azahexacyclo[12.10.0.02,11.05,10.015,23.018,22]tetracosa-4,15,17,20,22-pentaen-20-yl)-phenylmethanone
Exact Mass 512.25
Formal Charge 0.0
Monoisotopic Mass 512.25
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 512.7
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 6.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 False
Inchi InChI=1S/C32H36N2O2S/c1-17-26-22(25-27(33)29(37-30(25)34-17)28(36)18-7-5-4-6-8-18)16-24-21-10-9-19-15-20(35)11-13-31(19,2)23(21)12-14-32(24,26)3/h4-9,20-21,23-24,35H,10-16,33H2,1-3H3
Smiles CC1=C2C(=C3C(=C(SC3=N1)C(=O)C4=CC=CC=C4)N)CC5C2(CCC6C5CC=C7C6(CCC(C7)O)C)C
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Steroids

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