[(1R,4S,7R,9S,10R,11S,12R,15S)-4,11-diacetyloxy-12-hydroxy-1,9,10,14,17,17-hexamethyl-15-trimethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

C36H52O9Si — CID 158975385

IUPAC[(1R,4S,7R,9S,10R,11S,12R,15S)-4,11-diacetyloxy-12-hydroxy-1,9,10,14,17,17-hexamethyl-15-trimethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
SMILESCC(=O)O[C@@H]1[C@H](O)C2=C(C)[C@@H](O[Si](C)(C)C)C[C@@](C)(C(OC(=O)c3ccccc3)C3[C@@]1(C)[C@@H](C)C[C@H]1OC[C@@]31OC(C)=O)C2(C)C
InChIInChI=1S/C36H52O9Si/c1-20-17-26-36(19-41-26,44-23(4)38)29-31(43-32(40)24-15-13-12-14-16-24)34(7)18-25(45-46(9,10)11)21(2)27(33(34,5)6)28(39)30(35(20,29)8)42-22(3)37/h12-16,20,25-26,28-31,39H,17-19H2,1-11H3/t20-,25-,26+,28+,29?,30+,31?,34-,35+,36-/m0/s1
InChIKeyHUVNBIFAIZUPHY-YVZRGIFHSA-N
MW656.89 g/mol
LogP5.85
Rot. Bonds6

About [(1R,4S,7R,9S,10R,11S,12R,15S)-4,11-diacetyloxy-12-hydroxy-1,9,10,14,17,17-hexamethyl-15-trimethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

[(1R,4S,7R,9S,10R,11S,12R,15S)-4,11-diacetyloxy-12-hydroxy-1,9,10,14,17,17-hexamethyl-15-trimethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (PubChem CID 158975385) has the molecular formula C36H52O9Si and a molecular weight of 656.89 g/mol. Its IUPAC name is [(1R,4S,7R,9S,10R,11S,12R,15S)-4,11-diacetyloxy-12-hydroxy-1,9,10,14,17,17-hexamethyl-15-trimethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

Molecular Properties

Compound Name[(1R,4S,7R,9S,10R,11S,12R,15S)-4,11-diacetyloxy-12-hydroxy-1,9,10,14,17,17-hexamethyl-15-trimethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
PubChem CID158975385
Molecular FormulaC36H52O9Si
Molecular Weight656.89 g/mol
Exact Mass656.34
IUPAC Name[(1R,4S,7R,9S,10R,11S,12R,15S)-4,11-diacetyloxy-12-hydroxy-1,9,10,14,17,17-hexamethyl-15-trimethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
SMILESCC(=O)O[C@@H]1[C@H](O)C2=C(C)[C@@H](O[Si](C)(C)C)C[C@@](C)(C(OC(=O)c3ccccc3)C3[C@@]1(C)[C@@H](C)C[C@H]1OC[C@@]31OC(C)=O)C2(C)C
InChIInChI=1S/C36H52O9Si/c1-20-17-26-36(19-41-26,44-23(4)38)29-31(43-32(40)24-15-13-12-14-16-24)34(7)18-25(45-46(9,10)11)21(2)27(33(34,5)6)28(39)30(35(20,29)8)42-22(3)37/h12-16,20,25-26,28-31,39H,17-19H2,1-11H3/t20-,25-,26+,28+,29?,30+,31?,34-,35+,36-/m0/s1
InChIKeyHUVNBIFAIZUPHY-YVZRGIFHSA-N
XLogP5.85
TPSA117.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.89
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 [(1R,4S,7R,9S,10R,11S,12R,15S)-4,11-diacetyloxy-12-hydroxy-1,9,10,14,17,17-hexamethyl-15-trimethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate 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

[(1S,4S,7R,9S,10R,11S,12R,15S)-4,11-diacetyloxy-1,12,15-trihydroxy-9,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 158090359
[(1S,4S,7R,9S,10R,11S,15S)-4,11-diacetyloxy-1-hydroxy-9,10,14,17,17-pentamethyl-12-oxo-15-trimethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 91210854
(4,11-diacetyloxy-1-hydroxy-9,10,14,17,17-pentamethyl-12-oxo-15-trimethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl) benzoate
CID 22959658
[(1S,4S,7R,9S,10R,11R,12R,15S)-4-acetyloxy-1,11,12,15-tetrahydroxy-9,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 158549916
[5,9,16-triacetyloxy-2-benzoyloxy-8-hydroxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-11-yl] benzoate
CID 162992072
[(1S,2S,3R,4S,7R,9S,10S,11R,12R,15S)-4,15-diacetyloxy-1,9,11,12-tetrahydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 5316346
[(9S,10R)-4-acetyloxy-1,11-dihydroxy-12,15-dimethoxy-9,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 59933215
[(2S,3S,5S,8R,9R,10S,13R,16S)-9,11,16-triacetyloxy-5,8-dihydroxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-2-yl] benzoate
CID 165362361
[(1R,2S,3S,5S,8R,9R,10S,11S,13R,16S)-9,11,16-triacetyloxy-5,8-dihydroxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-2-yl] benzoate
CID 44575403
[(1R,2S,3R,4S,7R,9S,10S,11S,12R,15S)-15-[(2R,3R)-3-acetamido-3-(furan-2-yl)-2-hydroxypropanoyl]oxy-4-acetyloxy-9,11,12-trihydroxy-1,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 59920337
[(1S,2S,3R,4S,7R,9S,10S,11R,14S)-4,11,14-triacetyloxy-10-formyl-1-hydroxy-9,13,16,16-tetramethyl-6-oxatetracyclo[10.3.1.03,10.04,7]hexadec-12-en-2-yl] benzoate
CID 10393985
[(1R,2S,3R,4S,7R,9S,10S,11S,12R,15S)-15-[(2R,3R)-3-acetamido-2-hydroxy-3-thiophen-2-ylpropanoyl]oxy-4-acetyloxy-9,11,12-trihydroxy-1,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 59920338

Frequently Asked Questions

What is the IUPAC name of [(1R,4S,7R,9S,10R,11S,12R,15S)-4,11-diacetyloxy-12-hydroxy-1,9,10,14,17,17-hexamethyl-15-trimethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?
The IUPAC name of [(1R,4S,7R,9S,10R,11S,12R,15S)-4,11-diacetyloxy-12-hydroxy-1,9,10,14,17,17-hexamethyl-15-trimethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (CID 158975385) is [(1R,4S,7R,9S,10R,11S,12R,15S)-4,11-diacetyloxy-12-hydroxy-1,9,10,14,17,17-hexamethyl-15-trimethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.
What is the SMILES notation for [(1R,4S,7R,9S,10R,11S,12R,15S)-4,11-diacetyloxy-12-hydroxy-1,9,10,14,17,17-hexamethyl-15-trimethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?
The canonical SMILES for [(1R,4S,7R,9S,10R,11S,12R,15S)-4,11-diacetyloxy-12-hydroxy-1,9,10,14,17,17-hexamethyl-15-trimethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is CC(=O)O[C@@H]1[C@H](O)C2=C(C)[C@@H](O[Si](C)(C)C)C[C@@](C)(C(OC(=O)c3ccccc3)C3[C@@]1(C)[C@@H](C)C[C@H]1OC[C@@]31OC(C)=O)C2(C)C.
What is the InChIKey of [(1R,4S,7R,9S,10R,11S,12R,15S)-4,11-diacetyloxy-12-hydroxy-1,9,10,14,17,17-hexamethyl-15-trimethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?
The InChIKey is HUVNBIFAIZUPHY-YVZRGIFHSA-N. The full InChI is InChI=1S/C36H52O9Si/c1-20-17-26-36(19-41-26,44-23(4)38)29-31(43-32(40)24-15-13-12-14-16-24)34(7)18-25(45-46(9,10)11)21(2)27(33(34,5)6)28(39)30(35(20,29)8)42-22(3)37/h12-16,20,25-26,28-31,39H,17-19H2,1-11H3/t20-,25-,26+,28+,29?,30+,31?,34-,35+,36-/m0/s1.
What are the key properties of [(1R,4S,7R,9S,10R,11S,12R,15S)-4,11-diacetyloxy-12-hydroxy-1,9,10,14,17,17-hexamethyl-15-trimethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?
[(1R,4S,7R,9S,10R,11S,12R,15S)-4,11-diacetyloxy-12-hydroxy-1,9,10,14,17,17-hexamethyl-15-trimethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate has a molecular weight of 656.89 g/mol, XLogP of 5.85, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S,7R,9S,10R,11S,12R,15S)-4,11-diacetyloxy-12-hydroxy-1,9,10,14,17,17-hexamethyl-15-trimethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is sourced from PubChem (CID 158975385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).