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(3S,4aS,6aR,6bS,8aR,12aR,14aS,14bR)-3-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-3,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-2H-picen-1-one

PubChem CID: 14194115

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Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 37.3
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CCCC2CCC3C4CCC5CCCCC5C4CCC3C12
Np Classifier Class Oleanane triterpenoids
Deep Smiles O[C@H]CC=O)[C@][C@H]C6C)C))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCC)C)CC6)))))C)))))))))C)))))C
Heavy Atom Count 32.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level OC1CCCC2CCC3C4CCC5CCCCC5C4CCC3C12
Classyfire Subclass Triterpenoids
Isotope Atom Count 0.0
Molecular Complexity 866.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 8.0
Iupac Name (3S,4aS,6aR,6bS,8aR,12aR,14aS,14bR)-3-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-3,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-2H-picen-1-one
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 7.9
Gsk 4 400 Rule False
Molecular Formula C30H48O2
Scaffold Graph Node Bond Level O=C1CCCC2CCC3C4CCC5CCCCC5C4=CCC3C12
Prediction Swissadme 0.0
Inchi Key LZPGYZAPTONPJS-YEGDJMBSSA-N
Silicos It Class Poorly soluble
Fcsp3 0.9
Logs -6.235
Rotatable Bond Count 0.0
Logd 5.429
Synonyms castanopsone
Esol Class Poorly soluble
Functional Groups CC(C)=O, CC=C(C)C, CO
Compound Name (3S,4aS,6aR,6bS,8aR,12aR,14aS,14bR)-3-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-3,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-2H-picen-1-one
Prediction Hob Swissadme 0.0
Exact Mass 440.365
Formal Charge 0.0
Monoisotopic Mass 440.365
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 440.7
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
Esol -7.524214400000002
Inchi InChI=1S/C30H48O2/c1-25(2)13-14-27(5)15-16-28(6)19(20(27)18-25)9-10-22-29(28,7)12-11-21-26(3,4)23(31)17-24(32)30(21,22)8/h9,20-23,31H,10-18H2,1-8H3/t20-,21-,22-,23-,27+,28+,29+,30-/m0/s1
Smiles C[C@@]12CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C(=O)C[C@@H](C5(C)C)O)C)C)[C@@H]1CC(CC2)(C)C)C
Nring 5.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Triterpenoids