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(3E,5E,7E,9E,11E,13E,15E,17E,19E)-20-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-5,9,14,18-tetramethylicosa-3,5,7,9,11,13,15,17,19-nonaen-2-one

PubChem CID: 101306769

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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 C1CCCCC1
Np Classifier Class Apocarotenoids (β-)
Deep Smiles O[C@@H]CC=CCC6)C)C))/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=O)C))))C)))))C))))))/C)))))/C)))))C
Heavy Atom Count 35.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level C1CCCCC1
Classyfire Subclass Triterpenoids
Isotope Atom Count 0.0
Molecular Complexity 1040.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 1.0
Iupac Name (3E,5E,7E,9E,11E,13E,15E,17E,19E)-20-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-5,9,14,18-tetramethylicosa-3,5,7,9,11,13,15,17,19-nonaen-2-one
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 9.2
Gsk 4 400 Rule False
Molecular Formula C33H44O2
Scaffold Graph Node Bond Level C1=CCCCC1
Prediction Swissadme 0.0
Inchi Key JNRFHJQRIUJTNO-NMHJOPEOSA-N
Silicos It Class Moderately soluble
Fcsp3 0.3636363636363636
Logs -5.199
Rotatable Bond Count 10.0
Logd 3.333
Synonyms reticulataxanthin
Esol Class Poorly soluble
Functional Groups CC(=O)/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C(C)=C(C)C, CO
Compound Name (3E,5E,7E,9E,11E,13E,15E,17E,19E)-20-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-5,9,14,18-tetramethylicosa-3,5,7,9,11,13,15,17,19-nonaen-2-one
Prediction Hob Swissadme 0.0
Exact Mass 472.334
Formal Charge 0.0
Monoisotopic Mass 472.334
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 472.7
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 1.0
Total Bond Stereocenter Count 9.0
Lipinski Rule Of 5 True
Esol -7.913120600000003
Inchi InChI=1S/C33H44O2/c1-25(15-11-17-27(3)19-21-30(6)34)13-9-10-14-26(2)16-12-18-28(4)20-22-32-29(5)23-31(35)24-33(32,7)8/h9-22,31,35H,23-24H2,1-8H3/b10-9+,15-11+,16-12+,21-19+,22-20+,25-13+,26-14+,27-17+,28-18+/t31-/m1/s1
Smiles CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C(=O)C)/C)/C
Nring 1.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 9.0
Egan Rule False
Np Classifier Superclass Apocarotenoids