[(1S,5S,6R,7S,8S,10S,11S,13R)-13-acetyloxy-7,8-dihydroxy-11,15,18,18-tetramethyl-3,12-dioxo-10-triethylsilyloxy-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-7-yl]methyl acetate

C31H48O11Si — CID 10897444

IUPAC[(1S,5S,6R,7S,8S,10S,11S,13R)-13-acetyloxy-7,8-dihydroxy-11,15,18,18-tetramethyl-3,12-dioxo-10-triethylsilyloxy-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-7-yl]methyl acetate
SMILESCC[Si](CC)(CC)O[C@H]1C[C@H](O)[C@@](O)(COC(C)=O)[C@H]2[C@@H]3OC(=O)O[C@]34CCC(C)=C([C@@H](OC(C)=O)C(=O)[C@]12C)C4(C)C
InChIInChI=1S/C31H48O11Si/c1-10-43(11-2,12-3)42-21-15-20(34)30(37,16-38-18(5)32)24-26-31(41-27(36)40-26)14-13-17(4)22(28(31,7)8)23(39-19(6)33)25(35)29(21,24)9/h20-21,23-24,26,34,37H,10-16H2,1-9H3/t20-,21-,23+,24-,26-,29+,30-,31+/m0/s1
InChIKeyJPGJZXGGUGBFJO-OSHOGPCKSA-N
MW624.80 g/mol
LogP3.98
Rot. Bonds8

About [(1S,5S,6R,7S,8S,10S,11S,13R)-13-acetyloxy-7,8-dihydroxy-11,15,18,18-tetramethyl-3,12-dioxo-10-triethylsilyloxy-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-7-yl]methyl acetate

[(1S,5S,6R,7S,8S,10S,11S,13R)-13-acetyloxy-7,8-dihydroxy-11,15,18,18-tetramethyl-3,12-dioxo-10-triethylsilyloxy-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-7-yl]methyl acetate (PubChem CID 10897444) has the molecular formula C31H48O11Si and a molecular weight of 624.80 g/mol. Its IUPAC name is [(1S,5S,6R,7S,8S,10S,11S,13R)-13-acetyloxy-7,8-dihydroxy-11,15,18,18-tetramethyl-3,12-dioxo-10-triethylsilyloxy-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-7-yl]methyl acetate.

Molecular Properties

Compound Name[(1S,5S,6R,7S,8S,10S,11S,13R)-13-acetyloxy-7,8-dihydroxy-11,15,18,18-tetramethyl-3,12-dioxo-10-triethylsilyloxy-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-7-yl]methyl acetate
PubChem CID10897444
Molecular FormulaC31H48O11Si
Molecular Weight624.80 g/mol
Exact Mass624.30
IUPAC Name[(1S,5S,6R,7S,8S,10S,11S,13R)-13-acetyloxy-7,8-dihydroxy-11,15,18,18-tetramethyl-3,12-dioxo-10-triethylsilyloxy-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-7-yl]methyl acetate
SMILESCC[Si](CC)(CC)O[C@H]1C[C@H](O)[C@@](O)(COC(C)=O)[C@H]2[C@@H]3OC(=O)O[C@]34CCC(C)=C([C@@H](OC(C)=O)C(=O)[C@]12C)C4(C)C
InChIInChI=1S/C31H48O11Si/c1-10-43(11-2,12-3)42-21-15-20(34)30(37,16-38-18(5)32)24-26-31(41-27(36)40-26)14-13-17(4)22(28(31,7)8)23(39-19(6)33)25(35)29(21,24)9/h20-21,23-24,26,34,37H,10-16H2,1-9H3/t20-,21-,23+,24-,26-,29+,30-,31+/m0/s1
InChIKeyJPGJZXGGUGBFJO-OSHOGPCKSA-N
XLogP3.98
TPSA154.89 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.80
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1S,5S,6R,7S,8S,10S,11S,13R)-13-acetyloxy-7,8-dihydroxy-11,15,18,18-tetramethyl-3,12-dioxo-10-triethylsilyloxy-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-7-yl]methyl acetate 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

Baccatin III derivative
CID 21727464
[(1S,5S,6R,7S,10R,12S,13S,15R)-15-hydroxy-13,17,20,20-tetramethyl-3,14,18-trioxo-12-triethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-7-yl] acetate
CID 10907986
[(1S,5S,6R,10S,11S,13R,16S)-11,15,18,18-tetramethyl-7-methylidene-3,12-dioxo-10,16-bis(triethylsilyloxy)-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-13-yl] acetate
CID 11028747
[(1S,5S,6R,10S,11S,13R)-11,15,18,18-tetramethyl-7-methylidene-3,12-dioxo-10-triethylsilyloxy-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-13-yl] acetate
CID 11763192
[(1S,5S,6R,10S,11S,13R)-11,15,18,18-tetramethyl-7-methylidene-3,12,16-trioxo-10-triethylsilyloxy-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-13-yl] acetate
CID 134859344
[(1S,5S,7S,10R,12S,13S,15R,18S)-7-hydroxy-13,17,20,20-tetramethyl-3,14-dioxo-12-(2,2,2-trichloroethoxycarbonyloxy)-18-tri(propan-2-yl)silyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-15-yl] acetate
CID 138974122
[(1S,5S,6R,8S,10S,11S,13R,16S)-8-hydroxy-11,15,18,18-tetramethyl-7-methylidene-3,12-dioxo-10-triethylsilyloxy-16-trimethylsilyloxy-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-13-yl] acetate
CID 164672320
[(1S,5S,6R,7S,10R,12S,13S,15R,18S)-7-acetyloxy-18-hydroxy-13,17,20,20-tetramethyl-3,14-dioxo-12-triethylsilyloxy-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-15-yl] acetate
CID 164672321
Lycqedxvuzyydr-jgyabycjsa-
CID 15836047
Ixngjtcukgyypu-kfvfdafssa-
CID 21727463
[(1S,5S,6R,7S,8S,10S,11S,13R,16S)-7-hydroxy-7-(hydroxymethyl)-11,15,18,18-tetramethyl-10,13,16-tris[(2-methylpropan-2-yl)oxycarbonyloxy]-3,12-dioxo-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-8-yl] acetate
CID 56935273
(1S,2S,3R,4S,7R,9S,10S,12R,15S)-1,2,4-trihydroxy-10,14,17,17-tetramethyl-9,12-bis(triethylsilyloxy)-15-trimethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one
CID 9961698

Frequently Asked Questions

What is the IUPAC name of [(1S,5S,6R,7S,8S,10S,11S,13R)-13-acetyloxy-7,8-dihydroxy-11,15,18,18-tetramethyl-3,12-dioxo-10-triethylsilyloxy-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-7-yl]methyl acetate?
The IUPAC name of [(1S,5S,6R,7S,8S,10S,11S,13R)-13-acetyloxy-7,8-dihydroxy-11,15,18,18-tetramethyl-3,12-dioxo-10-triethylsilyloxy-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-7-yl]methyl acetate (CID 10897444) is [(1S,5S,6R,7S,8S,10S,11S,13R)-13-acetyloxy-7,8-dihydroxy-11,15,18,18-tetramethyl-3,12-dioxo-10-triethylsilyloxy-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-7-yl]methyl acetate.
What is the SMILES notation for [(1S,5S,6R,7S,8S,10S,11S,13R)-13-acetyloxy-7,8-dihydroxy-11,15,18,18-tetramethyl-3,12-dioxo-10-triethylsilyloxy-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-7-yl]methyl acetate?
The canonical SMILES for [(1S,5S,6R,7S,8S,10S,11S,13R)-13-acetyloxy-7,8-dihydroxy-11,15,18,18-tetramethyl-3,12-dioxo-10-triethylsilyloxy-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-7-yl]methyl acetate is CC[Si](CC)(CC)O[C@H]1C[C@H](O)[C@@](O)(COC(C)=O)[C@H]2[C@@H]3OC(=O)O[C@]34CCC(C)=C([C@@H](OC(C)=O)C(=O)[C@]12C)C4(C)C.
What is the InChIKey of [(1S,5S,6R,7S,8S,10S,11S,13R)-13-acetyloxy-7,8-dihydroxy-11,15,18,18-tetramethyl-3,12-dioxo-10-triethylsilyloxy-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-7-yl]methyl acetate?
The InChIKey is JPGJZXGGUGBFJO-OSHOGPCKSA-N. The full InChI is InChI=1S/C31H48O11Si/c1-10-43(11-2,12-3)42-21-15-20(34)30(37,16-38-18(5)32)24-26-31(41-27(36)40-26)14-13-17(4)22(28(31,7)8)23(39-19(6)33)25(35)29(21,24)9/h20-21,23-24,26,34,37H,10-16H2,1-9H3/t20-,21-,23+,24-,26-,29+,30-,31+/m0/s1.
What are the key properties of [(1S,5S,6R,7S,8S,10S,11S,13R)-13-acetyloxy-7,8-dihydroxy-11,15,18,18-tetramethyl-3,12-dioxo-10-triethylsilyloxy-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-7-yl]methyl acetate?
[(1S,5S,6R,7S,8S,10S,11S,13R)-13-acetyloxy-7,8-dihydroxy-11,15,18,18-tetramethyl-3,12-dioxo-10-triethylsilyloxy-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-7-yl]methyl acetate has a molecular weight of 624.80 g/mol, XLogP of 3.98, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S,6R,7S,8S,10S,11S,13R)-13-acetyloxy-7,8-dihydroxy-11,15,18,18-tetramethyl-3,12-dioxo-10-triethylsilyloxy-2,4-dioxatetracyclo[12.3.1.01,5.06,11]octadec-14-en-7-yl]methyl acetate is sourced from PubChem (CID 10897444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).