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Brein

PubChem CID: 9803424

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Compound Synonyms Brein, UNII-PP71V71841, PP71V71841, BREINE, 465-08-7, DTXSID60196857, SCHEMBL1396508, CHEMBL5279400, Urs-12-ene-3beta,16beta-diol, DTXCID00119348, URS-12-ENE-3.BETA.,16.BETA.-DIOL, URS-12-ENE-3,16-DIOL, (3beta,16beta)-, Q27286689, URS-12-ENE-3,16-DIOL, (3.BETA.,16.BETA.)-
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 40.5
Hydrogen Bond Donor Count 2.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21
Np Classifier Class Ursane and Taraxastane triterpenoids
Deep Smiles C[C@@H]CC[C@][C@@H][C@H]6C))C=CC[C@H][C@@][C@@]6C[C@@H]%10O)))C))C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O))))))))))))))C
Heavy Atom Count 32.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21
Classyfire Subclass Triterpenoids
Isotope Atom Count 0.0
Molecular Complexity 814.0
Database Name imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 11.0
Iupac Name (3S,4aR,6aR,6bS,8S,8aS,11R,12S,12aS,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-3,8-diol
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 7.5
Gsk 4 400 Rule False
Molecular Formula C30H50O2
Scaffold Graph Node Bond Level C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1
Inchi Key VJFLMYRRJUWADI-HCHYAELYSA-N
Silicos It Class Moderately soluble
Rotatable Bond Count 0.0
Synonyms brein
Esol Class Poorly soluble
Functional Groups CC=C(C)C, CO
Compound Name Brein
Exact Mass 442.381
Formal Charge 0.0
Monoisotopic Mass 442.381
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 442.7
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 11.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Inchi InChI=1S/C30H50O2/c1-18-11-14-28(6)24(32)17-30(8)20(25(28)19(18)2)9-10-22-27(5)15-13-23(31)26(3,4)21(27)12-16-29(22,30)7/h9,18-19,21-25,31-32H,10-17H2,1-8H3/t18-,19+,21+,22-,23+,24+,25+,27+,28-,29-,30-/m1/s1
Smiles C[C@@H]1CC[C@@]2([C@H](C[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)C)O)C
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Triterpenoids

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