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Sophoradiol

PubChem CID: 9846221

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Compound Synonyms Sophoradiol, 6822-47-5, olean-12-ene-3beta,22beta-diol, T25H6K71ZE, UNII-T25H6K71ZE, (3beta,22beta)-olean-12-ene-3,22-diol, CHEBI:62458, Olean-12-ene-3.beta.,22.beta.-diol, Olean-12-ene-3,22-diol, (3beta,22beta)-, (3S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,9-diol, (3.BETA.,22.BETA.)-OLEAN-12-ENE-3,22-DIOL, OLEAN-12-ENE-3,22-DIOL, (3.BETA.,22.BETA.)-, DTXSID30987734, SCHEMBL829035, Olean-12-ene-3b,22b-diol, DTXCID901414889, Olean-12-ene-3I2,22I2-diol, (3b,22b)-Olean-12-ene-3,22-diol, C19733, Q27131921
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 Oleanane triterpenoids
Deep Smiles O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCC)C)C[C@H]6O))))))C)))))))))C)))))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 825.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 9.0
Iupac Name (3S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,9-diol
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 7.6
Gsk 4 400 Rule False
Molecular Formula C30H50O2
Scaffold Graph Node Bond Level C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1
Prediction Swissadme 0.0
Inchi Key ZEGUWBQDYDXBNS-FVFJQADASA-N
Silicos It Class Poorly soluble
Fcsp3 0.9333333333333332
Logs -5.765
Rotatable Bond Count 0.0
Logd 5.28
Synonyms sophoradiol
Esol Class Poorly soluble
Functional Groups CC=C(C)C, CO
Compound Name Sophoradiol
Prediction Hob Swissadme 0.0
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 9.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -7.385513600000001
Inchi InChI=1S/C30H50O2/c1-25(2)17-20-19-9-10-22-28(6)13-12-23(31)26(3,4)21(28)11-14-30(22,8)29(19,7)16-15-27(20,5)24(32)18-25/h9,20-24,31-32H,10-18H2,1-8H3/t20-,21-,22+,23-,24+,27+,28-,29+,30+/m0/s1
Smiles C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(C[C@H]5O)(C)C)C)C)C)(C)C)O
Nring 5.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Triterpenoids

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