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31-Norcycloartenol

PubChem CID: 14524546

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Compound Synonyms 31-norcycloartenol, 29-nor-cycloartenol, CHEMBL441883, 4alpha,14alpha-dimethyl-9beta,19-cyclo-5alpha-cholest-24-en-3beta-ol, (1S,3R,6S,7S,8S,11S,12S,15R,16R)-7,12,16-trimethyl-15-[(2R)-6-methylhept-5-en-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
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 C1CC2CCC34CC35CCCCC5CCC4C2C1
Np Classifier Class Cycloartane triterpenoids
Deep Smiles CC=CCC[C@H][C@H]CC[C@@][C@]5C)CC[C@][C@H]6CC[C@@H][C@]6C7)CC[C@@H][C@H]6C))O)))))))))))))C)))))C)))))C
Heavy Atom Count 30.0
Classyfire Class Steroids and steroid derivatives
Scaffold Graph Node Level C1CC2CCC34CC35CCCCC5CCC4C2C1
Classyfire Subclass Cycloartanols and derivatives
Isotope Atom Count 0.0
Molecular Complexity 720.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 10.0
Iupac Name (1S,3R,6S,7S,8S,11S,12S,15R,16R)-7,12,16-trimethyl-15-[(2R)-6-methylhept-5-en-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
Prediction Hob 0.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 9.4
Gsk 4 400 Rule False
Molecular Formula C29H48O
Scaffold Graph Node Bond Level C1CC2CCC34CC35CCCCC5CCC4C2C1
Prediction Swissadme 0.0
Inchi Key XZEUYTKSAYNYPK-WXPWFURYSA-N
Silicos It Class Poorly soluble
Fcsp3 0.9310344827586208
Logs -6.688
Rotatable Bond Count 4.0
Logd 5.793
Synonyms 29-nor-cycloartenal, 29-norcycloartenol, cycloartenol, 31-nor
Esol Class Poorly soluble
Functional Groups CC=C(C)C, CO
Compound Name 31-Norcycloartenol
Prediction Hob Swissadme 0.0
Exact Mass 412.371
Formal Charge 0.0
Monoisotopic Mass 412.371
Hydrogen Bond Acceptor Count 1.0
Molecular Weight 412.7
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 10.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -8.044152400000003
Inchi InChI=1S/C29H48O/c1-19(2)8-7-9-20(3)22-12-14-27(6)25-11-10-23-21(4)24(30)13-15-28(23)18-29(25,28)17-16-26(22,27)5/h8,20-25,30H,7,9-18H2,1-6H3/t20-,21+,22-,23+,24+,25+,26-,27+,28-,29+/m1/s1
Smiles C[C@H]1[C@@H]2CC[C@H]3[C@@]4(CC[C@@H]([C@]4(CC[C@@]35[C@@]2(C5)CC[C@@H]1O)C)[C@H](C)CCC=C(C)C)C
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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