[(1S,2S,3R,4R,7S,8S,10R,13S)-4-acetyloxy-1-hydroxy-4,8,12,15,15-pentamethyl-5,9-dioxo-7,10,13-tris(triethylsilyloxy)-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate

C47H78O10Si3 — CID 102513958

IUPAC[(1S,2S,3R,4R,7S,8S,10R,13S)-4-acetyloxy-1-hydroxy-4,8,12,15,15-pentamethyl-5,9-dioxo-7,10,13-tris(triethylsilyloxy)-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate
SMILESCC[Si](CC)(CC)O[C@H]1C(=O)[C@]2(C)[C@@H](O[Si](CC)(CC)CC)CC(=O)[C@](C)(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](O[Si](CC)(CC)CC)C(C)=C1C2(C)C
InChIInChI=1S/C47H78O10Si3/c1-16-58(17-2,18-3)55-35-31-47(52)42(53-43(51)34-28-26-25-27-29-34)40-45(14,37(56-59(19-4,20-5)21-6)30-36(49)46(40,15)54-33(11)48)41(50)39(38(32(35)10)44(47,12)13)57-60(22-7,23-8)24-9/h25-29,35,37,39-40,42,52H,16-24,30-31H2,1-15H3/t35-,37-,39+,40-,42-,45+,46-,47+/m0/s1
InChIKeyCSZNCZWXWQCMPC-VAXAELOHSA-N
MW887.39 g/mol
LogP10.36
Rot. Bonds18

About [(1S,2S,3R,4R,7S,8S,10R,13S)-4-acetyloxy-1-hydroxy-4,8,12,15,15-pentamethyl-5,9-dioxo-7,10,13-tris(triethylsilyloxy)-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate

[(1S,2S,3R,4R,7S,8S,10R,13S)-4-acetyloxy-1-hydroxy-4,8,12,15,15-pentamethyl-5,9-dioxo-7,10,13-tris(triethylsilyloxy)-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate (PubChem CID 102513958) has the molecular formula C47H78O10Si3 and a molecular weight of 887.39 g/mol. Its IUPAC name is [(1S,2S,3R,4R,7S,8S,10R,13S)-4-acetyloxy-1-hydroxy-4,8,12,15,15-pentamethyl-5,9-dioxo-7,10,13-tris(triethylsilyloxy)-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate.

Molecular Properties

Compound Name[(1S,2S,3R,4R,7S,8S,10R,13S)-4-acetyloxy-1-hydroxy-4,8,12,15,15-pentamethyl-5,9-dioxo-7,10,13-tris(triethylsilyloxy)-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate
PubChem CID102513958
Molecular FormulaC47H78O10Si3
Molecular Weight887.39 g/mol
Exact Mass886.49
IUPAC Name[(1S,2S,3R,4R,7S,8S,10R,13S)-4-acetyloxy-1-hydroxy-4,8,12,15,15-pentamethyl-5,9-dioxo-7,10,13-tris(triethylsilyloxy)-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate
SMILESCC[Si](CC)(CC)O[C@H]1C(=O)[C@]2(C)[C@@H](O[Si](CC)(CC)CC)CC(=O)[C@](C)(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](O[Si](CC)(CC)CC)C(C)=C1C2(C)C
InChIInChI=1S/C47H78O10Si3/c1-16-58(17-2,18-3)55-35-31-47(52)42(53-43(51)34-28-26-25-27-29-34)40-45(14,37(56-59(19-4,20-5)21-6)30-36(49)46(40,15)54-33(11)48)41(50)39(38(32(35)10)44(47,12)13)57-60(22-7,23-8)24-9/h25-29,35,37,39-40,42,52H,16-24,30-31H2,1-15H3/t35-,37-,39+,40-,42-,45+,46-,47+/m0/s1
InChIKeyCSZNCZWXWQCMPC-VAXAELOHSA-N
XLogP10.36
TPSA134.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500887.39
LogP ≤ 510.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(1S,2S,3R,4R,7S,8S,10R,13S)-4-acetyloxy-1-hydroxy-4,8,12,15,15-pentamethyl-5,9-dioxo-7,10,13-tris(triethylsilyloxy)-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate with MolForge

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Related Compounds

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CID 11007332
[(1S,2S,3R,4S,8S,9S,11R,14S)-4-acetyloxy-1,14-dihydroxy-9,13,16,16-tetramethyl-10-oxo-8,11-bis(triethylsilyloxy)-2-tetracyclo[10.3.1.03,9.04,6]hexadec-12-enyl] benzoate
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[(1S,2S,4S,7R,9S,10S,15S)-4-acetyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9,15-bis(triethylsilyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
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[(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
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-12-(ethylcarbamoyloxy)-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
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CID 11263118
[(1S,2S,3R,4S,7R,9S,10S,12R)-4-acetyloxy-1,12,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
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CID 11170779
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3-O-tert-butyl 5-O-[(1S,2S,3R,4S,7R,9S,10S,12R,15R)-4,12-diacetyloxy-2-benzoyloxy-1-hydroxy-10,14,17,17-tetramethyl-11-oxo-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (4S,5R)-2,2-dimethyl-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4R,7S,8S,10R,13S)-4-acetyloxy-1-hydroxy-4,8,12,15,15-pentamethyl-5,9-dioxo-7,10,13-tris(triethylsilyloxy)-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate?
The IUPAC name of [(1S,2S,3R,4R,7S,8S,10R,13S)-4-acetyloxy-1-hydroxy-4,8,12,15,15-pentamethyl-5,9-dioxo-7,10,13-tris(triethylsilyloxy)-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate (CID 102513958) is [(1S,2S,3R,4R,7S,8S,10R,13S)-4-acetyloxy-1-hydroxy-4,8,12,15,15-pentamethyl-5,9-dioxo-7,10,13-tris(triethylsilyloxy)-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate.
What is the SMILES notation for [(1S,2S,3R,4R,7S,8S,10R,13S)-4-acetyloxy-1-hydroxy-4,8,12,15,15-pentamethyl-5,9-dioxo-7,10,13-tris(triethylsilyloxy)-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate?
The canonical SMILES for [(1S,2S,3R,4R,7S,8S,10R,13S)-4-acetyloxy-1-hydroxy-4,8,12,15,15-pentamethyl-5,9-dioxo-7,10,13-tris(triethylsilyloxy)-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate is CC[Si](CC)(CC)O[C@H]1C(=O)[C@]2(C)[C@@H](O[Si](CC)(CC)CC)CC(=O)[C@](C)(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](O[Si](CC)(CC)CC)C(C)=C1C2(C)C.
What is the InChIKey of [(1S,2S,3R,4R,7S,8S,10R,13S)-4-acetyloxy-1-hydroxy-4,8,12,15,15-pentamethyl-5,9-dioxo-7,10,13-tris(triethylsilyloxy)-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate?
The InChIKey is CSZNCZWXWQCMPC-VAXAELOHSA-N. The full InChI is InChI=1S/C47H78O10Si3/c1-16-58(17-2,18-3)55-35-31-47(52)42(53-43(51)34-28-26-25-27-29-34)40-45(14,37(56-59(19-4,20-5)21-6)30-36(49)46(40,15)54-33(11)48)41(50)39(38(32(35)10)44(47,12)13)57-60(22-7,23-8)24-9/h25-29,35,37,39-40,42,52H,16-24,30-31H2,1-15H3/t35-,37-,39+,40-,42-,45+,46-,47+/m0/s1.
What are the key properties of [(1S,2S,3R,4R,7S,8S,10R,13S)-4-acetyloxy-1-hydroxy-4,8,12,15,15-pentamethyl-5,9-dioxo-7,10,13-tris(triethylsilyloxy)-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate?
[(1S,2S,3R,4R,7S,8S,10R,13S)-4-acetyloxy-1-hydroxy-4,8,12,15,15-pentamethyl-5,9-dioxo-7,10,13-tris(triethylsilyloxy)-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate has a molecular weight of 887.39 g/mol, XLogP of 10.36, 18 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R,4R,7S,8S,10R,13S)-4-acetyloxy-1-hydroxy-4,8,12,15,15-pentamethyl-5,9-dioxo-7,10,13-tris(triethylsilyloxy)-2-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate is sourced from PubChem (CID 102513958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).