[(1R,2R,3R,4S,8S,11S,13S,16S)-2-acetyloxy-16-hydroxy-6,6,11,15,18,18-hexamethyl-13-triethylsilyloxy-5,7-dioxatetracyclo[12.3.1.03,11.04,8]octadec-14-en-4-yl]methyl acetate

C33H56O8Si — CID 24741892

IUPAC[(1R,2R,3R,4S,8S,11S,13S,16S)-2-acetyloxy-16-hydroxy-6,6,11,15,18,18-hexamethyl-13-triethylsilyloxy-5,7-dioxatetracyclo[12.3.1.03,11.04,8]octadec-14-en-4-yl]methyl acetate
SMILESCC[Si](CC)(CC)O[C@H]1C[C@]2(C)CC[C@@H]3OC(C)(C)O[C@]3(COC(C)=O)[C@H]2[C@H](OC(C)=O)[C@@H]2C[C@H](O)C(C)=C1C2(C)C
InChIInChI=1S/C33H56O8Si/c1-12-42(13-2,14-3)40-25-18-32(11)16-15-26-33(19-37-21(5)34,41-31(9,10)39-26)29(32)28(38-22(6)35)23-17-24(36)20(4)27(25)30(23,7)8/h23-26,28-29,36H,12-19H2,1-11H3/t23-,24-,25-,26-,28+,29-,32-,33-/m0/s1
InChIKeyRZPZLOLYKZVMLW-GOHRQNHDSA-N
MW608.89 g/mol
LogP6.31
Rot. Bonds8

About [(1R,2R,3R,4S,8S,11S,13S,16S)-2-acetyloxy-16-hydroxy-6,6,11,15,18,18-hexamethyl-13-triethylsilyloxy-5,7-dioxatetracyclo[12.3.1.03,11.04,8]octadec-14-en-4-yl]methyl acetate

[(1R,2R,3R,4S,8S,11S,13S,16S)-2-acetyloxy-16-hydroxy-6,6,11,15,18,18-hexamethyl-13-triethylsilyloxy-5,7-dioxatetracyclo[12.3.1.03,11.04,8]octadec-14-en-4-yl]methyl acetate (PubChem CID 24741892) has the molecular formula C33H56O8Si and a molecular weight of 608.89 g/mol. Its IUPAC name is [(1R,2R,3R,4S,8S,11S,13S,16S)-2-acetyloxy-16-hydroxy-6,6,11,15,18,18-hexamethyl-13-triethylsilyloxy-5,7-dioxatetracyclo[12.3.1.03,11.04,8]octadec-14-en-4-yl]methyl acetate.

Molecular Properties

Compound Name[(1R,2R,3R,4S,8S,11S,13S,16S)-2-acetyloxy-16-hydroxy-6,6,11,15,18,18-hexamethyl-13-triethylsilyloxy-5,7-dioxatetracyclo[12.3.1.03,11.04,8]octadec-14-en-4-yl]methyl acetate
PubChem CID24741892
Molecular FormulaC33H56O8Si
Molecular Weight608.89 g/mol
Exact Mass608.37
IUPAC Name[(1R,2R,3R,4S,8S,11S,13S,16S)-2-acetyloxy-16-hydroxy-6,6,11,15,18,18-hexamethyl-13-triethylsilyloxy-5,7-dioxatetracyclo[12.3.1.03,11.04,8]octadec-14-en-4-yl]methyl acetate
SMILESCC[Si](CC)(CC)O[C@H]1C[C@]2(C)CC[C@@H]3OC(C)(C)O[C@]3(COC(C)=O)[C@H]2[C@H](OC(C)=O)[C@@H]2C[C@H](O)C(C)=C1C2(C)C
InChIInChI=1S/C33H56O8Si/c1-12-42(13-2,14-3)40-25-18-32(11)16-15-26-33(19-37-21(5)34,41-31(9,10)39-26)29(32)28(38-22(6)35)23-17-24(36)20(4)27(25)30(23,7)8/h23-26,28-29,36H,12-19H2,1-11H3/t23-,24-,25-,26-,28+,29-,32-,33-/m0/s1
InChIKeyRZPZLOLYKZVMLW-GOHRQNHDSA-N
XLogP6.31
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.89
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1R,2R,3R,4S,8S,11S,13S,16S)-2-acetyloxy-16-hydroxy-6,6,11,15,18,18-hexamethyl-13-triethylsilyloxy-5,7-dioxatetracyclo[12.3.1.03,11.04,8]octadec-14-en-4-yl]methyl acetate with MolForge

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Related Compounds

[(1R,2R,3R,4S,7R,10S,12S,15S)-12-acetyloxy-2,4-dihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] acetate
CID 12016140
[(1R,2R,3R,4S,5S,8S,10S,13S)-10-acetyloxy-2,4-dihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-5-methylsulfonyloxy-13-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
CID 12016139
[(4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 158635015
[(1R,2R,3S,5S,8S,10S)-2-acetyloxy-5-hydroxy-8,12,15,15-tetramethyl-4-methylidene-10-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
CID 102348634
[(1R,2R,3S,5S,8S,10S,13S)-2,5,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-13-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2R,3S)-3-hydroxy-2-methylbutanoate
CID 139031018
(2,9,10-triacetyloxy-5-hydroxy-8,12,15,15-tetramethyl-4-methylidene-13-tricyclo[9.3.1.03,8]pentadec-11-enyl) acetate
CID 78146447
[(1S,2S,4S,7R,9S,10R,11S,12R,15S)-4,12-diacetyloxy-1,11,15-trihydroxy-10,14,17,17-tetramethyl-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 12986639
[(1S,2S,3R,4S,7R,9S,10R,11R,12R,15S)-4,12-diacetyloxy-1,11,15-trihydroxy-10,14,17,17-tetramethyl-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 10078456
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-12-(cyclopropanecarbonyloxy)-1,15-dihydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 10818678
[(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
[(1R,2S,3E,5S,7S,10R,13S)-2,7,9,10-tetraacetyloxy-5,13-dihydroxy-8,12,15,15-tetramethyl-4-bicyclo[9.3.1]pentadeca-3,8,11-trienyl]methyl acetate
CID 154804583
[(2R,5S)-5-(acetyloxymethyl)-2,5-dimethyloxolan-2-yl]methyl acetate
CID 10490483

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R,4S,8S,11S,13S,16S)-2-acetyloxy-16-hydroxy-6,6,11,15,18,18-hexamethyl-13-triethylsilyloxy-5,7-dioxatetracyclo[12.3.1.03,11.04,8]octadec-14-en-4-yl]methyl acetate?
The IUPAC name of [(1R,2R,3R,4S,8S,11S,13S,16S)-2-acetyloxy-16-hydroxy-6,6,11,15,18,18-hexamethyl-13-triethylsilyloxy-5,7-dioxatetracyclo[12.3.1.03,11.04,8]octadec-14-en-4-yl]methyl acetate (CID 24741892) is [(1R,2R,3R,4S,8S,11S,13S,16S)-2-acetyloxy-16-hydroxy-6,6,11,15,18,18-hexamethyl-13-triethylsilyloxy-5,7-dioxatetracyclo[12.3.1.03,11.04,8]octadec-14-en-4-yl]methyl acetate.
What is the SMILES notation for [(1R,2R,3R,4S,8S,11S,13S,16S)-2-acetyloxy-16-hydroxy-6,6,11,15,18,18-hexamethyl-13-triethylsilyloxy-5,7-dioxatetracyclo[12.3.1.03,11.04,8]octadec-14-en-4-yl]methyl acetate?
The canonical SMILES for [(1R,2R,3R,4S,8S,11S,13S,16S)-2-acetyloxy-16-hydroxy-6,6,11,15,18,18-hexamethyl-13-triethylsilyloxy-5,7-dioxatetracyclo[12.3.1.03,11.04,8]octadec-14-en-4-yl]methyl acetate is CC[Si](CC)(CC)O[C@H]1C[C@]2(C)CC[C@@H]3OC(C)(C)O[C@]3(COC(C)=O)[C@H]2[C@H](OC(C)=O)[C@@H]2C[C@H](O)C(C)=C1C2(C)C.
What is the InChIKey of [(1R,2R,3R,4S,8S,11S,13S,16S)-2-acetyloxy-16-hydroxy-6,6,11,15,18,18-hexamethyl-13-triethylsilyloxy-5,7-dioxatetracyclo[12.3.1.03,11.04,8]octadec-14-en-4-yl]methyl acetate?
The InChIKey is RZPZLOLYKZVMLW-GOHRQNHDSA-N. The full InChI is InChI=1S/C33H56O8Si/c1-12-42(13-2,14-3)40-25-18-32(11)16-15-26-33(19-37-21(5)34,41-31(9,10)39-26)29(32)28(38-22(6)35)23-17-24(36)20(4)27(25)30(23,7)8/h23-26,28-29,36H,12-19H2,1-11H3/t23-,24-,25-,26-,28+,29-,32-,33-/m0/s1.
What are the key properties of [(1R,2R,3R,4S,8S,11S,13S,16S)-2-acetyloxy-16-hydroxy-6,6,11,15,18,18-hexamethyl-13-triethylsilyloxy-5,7-dioxatetracyclo[12.3.1.03,11.04,8]octadec-14-en-4-yl]methyl acetate?
[(1R,2R,3R,4S,8S,11S,13S,16S)-2-acetyloxy-16-hydroxy-6,6,11,15,18,18-hexamethyl-13-triethylsilyloxy-5,7-dioxatetracyclo[12.3.1.03,11.04,8]octadec-14-en-4-yl]methyl acetate has a molecular weight of 608.89 g/mol, XLogP of 6.31, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3R,4S,8S,11S,13S,16S)-2-acetyloxy-16-hydroxy-6,6,11,15,18,18-hexamethyl-13-triethylsilyloxy-5,7-dioxatetracyclo[12.3.1.03,11.04,8]octadec-14-en-4-yl]methyl acetate is sourced from PubChem (CID 24741892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).