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(3S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

PubChem CID: 53477901

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Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 20.2
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCC2C(C1)CCC1C3CCCC3CCC21
Np Classifier Class Ergostane steroids
Deep Smiles O[C@H]CC[C@]C=CCC[C@@H]6CC[C@][C@H]6CC[C@@H]5[C@H]CCC=C)CC)C)))))C))))))C))))))))C6))C
Heavy Atom Count 29.0
Classyfire Class Steroids and steroid derivatives
Scaffold Graph Node Level C1CCC2C(C1)CCC1C3CCCC3CCC21
Classyfire Subclass Ergostane steroids
Isotope Atom Count 0.0
Molecular Complexity 659.0
Database Name imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 7.0
Iupac Name (3S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 8.6
Gsk 4 400 Rule False
Molecular Formula C28H46O
Scaffold Graph Node Bond Level C1=C2CCCCC2C2CCC3CCCC3C2C1
Inchi Key INDVLXYUCBVVKW-CPEKGPMFSA-N
Silicos It Class Moderately soluble
Rotatable Bond Count 5.0
Synonyms 2,4-methylene-cholesterol, 24-methylene-cholesterol
Esol Class Poorly soluble
Functional Groups C=C(C)C, CC=C(C)C, CO
Compound Name (3S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Exact Mass 398.355
Formal Charge 0.0
Monoisotopic Mass 398.355
Hydrogen Bond Acceptor Count 1.0
Molecular Weight 398.7
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 8.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Inchi InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,18,20,22-26,29H,3,7-8,10-17H2,1-2,4-6H3/t20-,22-,23?,24+,25-,26-,27-,28+/m0/s1
Smiles C[C@@H](CCC(=C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2CC=C4[C@@]3(CC[C@@H](C4)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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