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4beta-Hydroxyverazine

PubChem CID: 10597860

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Compound Synonyms 4beta-hydroxyverazine, CHEMBL517301
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 52.8
Hydrogen Bond Donor Count 2.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCC(CC2CCC3C2CCC2C4CCCCC4CCC23)CC1
Np Classifier Class Steroidal alkaloids
Deep Smiles C[C@H]CCC=NC6))[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6CC=C[C@]6C)CC[C@@H][C@@H]6O))O)))))))))))))))))C
Heavy Atom Count 30.0
Classyfire Class Steroids and steroid derivatives
Scaffold Graph Node Level C1CCC(CC2CCC3C2CCC2C4CCCCC4CCC23)NC1
Classyfire Subclass Steroidal alkaloids
Isotope Atom Count 0.0
Molecular Complexity 743.0
Database Name imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 10.0
Iupac Name (3S,4R,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(1S)-1-[(3S)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,4-diol
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 4.8
Gsk 4 400 Rule False
Molecular Formula C27H43NO2
Scaffold Graph Node Bond Level C1=C2CCCCC2C2CCC3C(CC4=NCCCC4)CCC3C2C1
Inchi Key BLVNKXGGFFUMSS-CGYGGFEXSA-N
Silicos It Class Moderately soluble
Rotatable Bond Count 2.0
Synonyms 4 beta-hydroxy verazine
Esol Class Moderately soluble
Functional Groups CC=C(C)C, CN=C(C)C, CO
Compound Name 4beta-Hydroxyverazine
Exact Mass 413.329
Formal Charge 0.0
Monoisotopic Mass 413.329
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 413.6
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/C27H43NO2/c1-16-5-10-23(28-15-16)17(2)19-8-9-20-18-6-7-22-25(30)24(29)12-14-27(22,4)21(18)11-13-26(19,20)3/h7,16-21,24-25,29-30H,5-6,8-15H2,1-4H3/t16-,17-,18-,19+,20-,21-,24-,25+,26+,27+/m0/s1
Smiles C[C@H]1CCC(=NC1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H]([C@@H]5O)O)C)C
Np Classifier Biosynthetic Pathway Alkaloids, Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Pseudoalkaloids

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