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Lycoclavanol

PubChem CID: 91895419

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Compound Synonyms Lycoclavanol, 13956-51-9, (3S,6R,7S,8R,11R,12S,15S,16R,19R,21R)-7-(hydroxymethyl)-3,7,11,16,20,20-hexamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene-8,19-diol, (4S)-C(14a)-Homo-27-norgammacer-14-ene-3alpha,21beta,24-triol, 1H-Cyclohepta[1,2-a:5,4-a']dinaphthalene-3,11-diol, 2,3,4,4a,5,6,6a,7,9,9a,10,11,12,13,13a,13b,14,15,15a,15b-eicosahydro-4-(hydroxymethyl)-4,6a,10,10,13a,15b-hexamethyl-, (3R,4S,4aR,6aS,9aR,11R,13aR,13bS,15aS,15bR)-, (3S,6R,7S,8R,11R,12S,15S,16R,19R,21R)-7-(hydroxymethyl)-3,7,11,16,20,20-hexamethylpentacyclo(13.8.0.03,12.06,11.016,21)tricos-1(23)-ene-8,19-diol, HY-N3350, AKOS032948683, DA-55118, FS-10330, CS-0023962, (1S,6R,8R,11R,12S,15S,16R,19R,20S,21R)-20-(HYDROXYMETHYL)-1,7,7,11,16,20-HEXAMETHYLPENTACYCLO[13.8.0.0(3),(1)(2).0?,(1)(1).0(1)?,(2)(1)]TRICOS-3-ENE-8,19-DIOL, C(14a)-Homo-27-norgammacer-14-ene-3,21,23-triol, (3,4,21)-, Serrat-14-en-3,21,24-triol
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 60.7
Hydrogen Bond Donor Count 3.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCC2C(C1)CCC1CC3CCC4CCCCC4C3CCC12
Np Classifier Class Serratane triterpenoids
Deep Smiles OC[C@@]C)[C@H]O)CC[C@][C@H]6CC[C@@][C@@H]6CC[C@H]C=CC[C@@H][C@]6C)CC[C@H]C6C)C))O))))))))C7))))))C)))))C
Heavy Atom Count 33.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level C1CCC2C(C1)CCC1CC3CCC4CCCCC4C3CCC12
Classyfire Subclass Triterpenoids
Isotope Atom Count 0.0
Molecular Complexity 817.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 10.0
Iupac Name (3S,6R,7S,8R,11R,12S,15S,16R,19R,21R)-7-(hydroxymethyl)-3,7,11,16,20,20-hexamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene-8,19-diol
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 6.9
Gsk 4 400 Rule False
Molecular Formula C30H50O3
Scaffold Graph Node Bond Level C1=C2CC3CCC4CCCCC4C3CCC2C2CCCCC2C1
Prediction Swissadme 0.0
Inchi Key VYUNCIDAMBNEFU-HGUPHKDTSA-N
Silicos It Class Moderately soluble
Fcsp3 0.9333333333333332
Logs -5.261
Rotatable Bond Count 1.0
Logd 4.555
Synonyms lycoclavanol, lycoclavinol
Esol Class Poorly soluble
Functional Groups CC=C(C)C, CO
Compound Name Lycoclavanol
Prediction Hob Swissadme 0.0
Exact Mass 458.376
Formal Charge 0.0
Monoisotopic Mass 458.376
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 458.7
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 10.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -6.946207400000001
Inchi InChI=1S/C30H50O3/c1-26(2)21-9-7-19-17-27(3)14-11-23-29(5,16-13-25(33)30(23,6)18-31)22(27)10-8-20(19)28(21,4)15-12-24(26)32/h7,20-25,31-33H,8-18H2,1-6H3/t20-,21-,22-,23+,24+,25+,27-,28+,29+,30+/m0/s1
Smiles C[C@@]12CC[C@@H]3[C@@]([C@H]1CC[C@H]4C(=CC[C@@H]5[C@@]4(CC[C@H](C5(C)C)O)C)C2)(CC[C@H]([C@]3(C)CO)O)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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