(1S,5S,6R,7S,11R,12R,16R,19S)-7,19-dihydroxy-7-(hydroxymethyl)-11,14,14,18,21,21-hexamethyl-2,4,13,15-tetraoxapentacyclo[15.3.1.01,5.06,11.012,16]henicos-17-en-3-one

C24H36O8 — CID 11134179

IUPAC(1S,5S,6R,7S,11R,12R,16R,19S)-7,19-dihydroxy-7-(hydroxymethyl)-11,14,14,18,21,21-hexamethyl-2,4,13,15-tetraoxapentacyclo[15.3.1.01,5.06,11.012,16]henicos-17-en-3-one
SMILESCC1=C2[C@H]3OC(C)(C)O[C@@H]3[C@]3(C)CCC[C@@](O)(CO)[C@H]3[C@@H]3OC(=O)O[C@@]3(C[C@@H]1O)C2(C)C
InChIInChI=1S/C24H36O8/c1-12-13(26)10-24-18(29-19(27)32-24)16-22(6,8-7-9-23(16,28)11-25)17-15(14(12)20(24,2)3)30-21(4,5)31-17/h13,15-18,25-26,28H,7-11H2,1-6H3/t13-,15+,16-,17-,18-,22+,23+,24+/m0/s1
InChIKeySIRQAZPDZTZRJU-VZNKVILSSA-N
MW452.54 g/mol
LogP2.43
Rot. Bonds1

About (1S,5S,6R,7S,11R,12R,16R,19S)-7,19-dihydroxy-7-(hydroxymethyl)-11,14,14,18,21,21-hexamethyl-2,4,13,15-tetraoxapentacyclo[15.3.1.01,5.06,11.012,16]henicos-17-en-3-one

(1S,5S,6R,7S,11R,12R,16R,19S)-7,19-dihydroxy-7-(hydroxymethyl)-11,14,14,18,21,21-hexamethyl-2,4,13,15-tetraoxapentacyclo[15.3.1.01,5.06,11.012,16]henicos-17-en-3-one (PubChem CID 11134179) has the molecular formula C24H36O8 and a molecular weight of 452.54 g/mol. Its IUPAC name is (1S,5S,6R,7S,11R,12R,16R,19S)-7,19-dihydroxy-7-(hydroxymethyl)-11,14,14,18,21,21-hexamethyl-2,4,13,15-tetraoxapentacyclo[15.3.1.01,5.06,11.012,16]henicos-17-en-3-one.

Molecular Properties

Compound Name(1S,5S,6R,7S,11R,12R,16R,19S)-7,19-dihydroxy-7-(hydroxymethyl)-11,14,14,18,21,21-hexamethyl-2,4,13,15-tetraoxapentacyclo[15.3.1.01,5.06,11.012,16]henicos-17-en-3-one
PubChem CID11134179
Molecular FormulaC24H36O8
Molecular Weight452.54 g/mol
Exact Mass452.24
IUPAC Name(1S,5S,6R,7S,11R,12R,16R,19S)-7,19-dihydroxy-7-(hydroxymethyl)-11,14,14,18,21,21-hexamethyl-2,4,13,15-tetraoxapentacyclo[15.3.1.01,5.06,11.012,16]henicos-17-en-3-one
SMILESCC1=C2[C@H]3OC(C)(C)O[C@@H]3[C@]3(C)CCC[C@@](O)(CO)[C@H]3[C@@H]3OC(=O)O[C@@]3(C[C@@H]1O)C2(C)C
InChIInChI=1S/C24H36O8/c1-12-13(26)10-24-18(29-19(27)32-24)16-22(6,8-7-9-23(16,28)11-25)17-15(14(12)20(24,2)3)30-21(4,5)31-17/h13,15-18,25-26,28H,7-11H2,1-6H3/t13-,15+,16-,17-,18-,22+,23+,24+/m0/s1
InChIKeySIRQAZPDZTZRJU-VZNKVILSSA-N
XLogP2.43
TPSA114.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,5S,6R,7S,11R,12R,16R,19S)-7,19-dihydroxy-7-(hydroxymethyl)-11,14,14,18,21,21-hexamethyl-2,4,13,15-tetraoxapentacyclo[15.3.1.01,5.06,11.012,16]henicos-17-en-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,6R,7R,10R,12R,13R,14S,15S,17S)-12,15,17-trihydroxy-4,4,7,18,19,19-hexamethyl-3,5-dioxapentacyclo[13.3.1.02,6.07,13.010,12]nonadec-1(18)-en-14-yl] benzoate
CID 10885739
(1S,5S,6R,7S,8S,11S,13R,16S)-16-[tert-butyl(dimethyl)silyl]oxy-7,8-dihydroxy-7-(hydroxymethyl)-11,15,18,18-tetramethyl-13-triethylsilyloxy-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-3-one
CID 166448491
(3aR,5aR,8R)-3a,8-dihydroxy-5a,9-dimethyl-3-methylidene-4,5,6,7,8,9b-hexahydrobenzo[g][1]benzofuran-2-one
CID 46911524
[(1S,5S,6R,7S,10R,12S,13S,15R,18S)-7-hydroxy-13,17,20,20-tetramethyl-3,14-dioxo-12,18-bis(triethylsilyloxy)-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-15-yl] acetate
CID 10886996
[(1S,2R)-2-methyl-2-phenylcyclopropyl]methanol
CID 15781967
(2R,6S,7S,8Z,10S,11S,15R,17R)-7,10-dihydroxy-4,4,13,13,17,20-hexamethyl-3,5,12,14,21-pentaoxatetracyclo[15.3.1.02,6.011,15]henicosa-1(20),8-dien-16-one
CID 177421346
[(7R)-13-acetyloxy-16,18-dihydroxy-4,4,7,19,20,20-hexamethyl-8-triethylsilyloxy-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate;[(2R,6S,7S,8S,10R,13S,14R,15S,16S,18S)-13-acetyloxy-8,16,18-trihydroxy-4,4,7,19,20,20-hexamethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate
CID 158312325
3-hydroxy-5-methyl-5-phenyloxolan-2-one
CID 12521154
(3aS,4R,6aR)-4-hydroxy-2,2-dimethyl-4-(phenylsulfanylmethyl)-5,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-one
CID 101130625
(2R,6R,7R,10S,11S,12R,13S,14S)-11-[[tert-butyl(dimethyl)silyl]oxymethyl]-10,11-dihydroxy-4,4,7,17,18,18-hexamethyl-13,14-bis(oxan-2-yloxy)-3,5-dioxatetracyclo[12.3.1.02,6.07,12]octadec-1(17)-en-16-one
CID 10700067
(3aR,4R,5S,5aR,9aR,9bS)-2,2,4,5a,9,9-hexamethyl-5-[(2E)-3-methylpenta-2,4-dienyl]-5,6,7,8,9a,9b-hexahydro-3aH-naphtho[1,2-d][1,3]dioxol-4-ol
CID 102588555
(1S,4S,9R,12S,13R,16R,17R)-17-hydroxy-17-(hydroxymethyl)-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadec-5-en-7-one
CID 11595156

Frequently Asked Questions

What is the IUPAC name of (1S,5S,6R,7S,11R,12R,16R,19S)-7,19-dihydroxy-7-(hydroxymethyl)-11,14,14,18,21,21-hexamethyl-2,4,13,15-tetraoxapentacyclo[15.3.1.01,5.06,11.012,16]henicos-17-en-3-one?
The IUPAC name of (1S,5S,6R,7S,11R,12R,16R,19S)-7,19-dihydroxy-7-(hydroxymethyl)-11,14,14,18,21,21-hexamethyl-2,4,13,15-tetraoxapentacyclo[15.3.1.01,5.06,11.012,16]henicos-17-en-3-one (CID 11134179) is (1S,5S,6R,7S,11R,12R,16R,19S)-7,19-dihydroxy-7-(hydroxymethyl)-11,14,14,18,21,21-hexamethyl-2,4,13,15-tetraoxapentacyclo[15.3.1.01,5.06,11.012,16]henicos-17-en-3-one.
What is the SMILES notation for (1S,5S,6R,7S,11R,12R,16R,19S)-7,19-dihydroxy-7-(hydroxymethyl)-11,14,14,18,21,21-hexamethyl-2,4,13,15-tetraoxapentacyclo[15.3.1.01,5.06,11.012,16]henicos-17-en-3-one?
The canonical SMILES for (1S,5S,6R,7S,11R,12R,16R,19S)-7,19-dihydroxy-7-(hydroxymethyl)-11,14,14,18,21,21-hexamethyl-2,4,13,15-tetraoxapentacyclo[15.3.1.01,5.06,11.012,16]henicos-17-en-3-one is CC1=C2[C@H]3OC(C)(C)O[C@@H]3[C@]3(C)CCC[C@@](O)(CO)[C@H]3[C@@H]3OC(=O)O[C@@]3(C[C@@H]1O)C2(C)C.
What is the InChIKey of (1S,5S,6R,7S,11R,12R,16R,19S)-7,19-dihydroxy-7-(hydroxymethyl)-11,14,14,18,21,21-hexamethyl-2,4,13,15-tetraoxapentacyclo[15.3.1.01,5.06,11.012,16]henicos-17-en-3-one?
The InChIKey is SIRQAZPDZTZRJU-VZNKVILSSA-N. The full InChI is InChI=1S/C24H36O8/c1-12-13(26)10-24-18(29-19(27)32-24)16-22(6,8-7-9-23(16,28)11-25)17-15(14(12)20(24,2)3)30-21(4,5)31-17/h13,15-18,25-26,28H,7-11H2,1-6H3/t13-,15+,16-,17-,18-,22+,23+,24+/m0/s1.
What are the key properties of (1S,5S,6R,7S,11R,12R,16R,19S)-7,19-dihydroxy-7-(hydroxymethyl)-11,14,14,18,21,21-hexamethyl-2,4,13,15-tetraoxapentacyclo[15.3.1.01,5.06,11.012,16]henicos-17-en-3-one?
(1S,5S,6R,7S,11R,12R,16R,19S)-7,19-dihydroxy-7-(hydroxymethyl)-11,14,14,18,21,21-hexamethyl-2,4,13,15-tetraoxapentacyclo[15.3.1.01,5.06,11.012,16]henicos-17-en-3-one has a molecular weight of 452.54 g/mol, XLogP of 2.43, 1 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6R,7S,11R,12R,16R,19S)-7,19-dihydroxy-7-(hydroxymethyl)-11,14,14,18,21,21-hexamethyl-2,4,13,15-tetraoxapentacyclo[15.3.1.01,5.06,11.012,16]henicos-17-en-3-one is sourced from PubChem (CID 11134179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).