[(1S,2S,3R,4S,7R,9S,10R,11R,12R,15S)-4,12,15-triacetyloxy-1,11-dihydroxy-10,14,17,17-tetramethyl-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

C39H56O12Si — CID 15895807

IUPAC[(1S,2S,3R,4S,7R,9S,10R,11R,12R,15S)-4,12,15-triacetyloxy-1,11-dihydroxy-10,14,17,17-tetramethyl-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
SMILESCC[Si](CC)(CC)O[C@H]1C[C@H]2OC[C@@]2(OC(C)=O)[C@H]2[C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(C)=O)C(C)=C([C@@H](OC(C)=O)[C@H](O)[C@]12C)C3(C)C
InChIInChI=1S/C39H56O12Si/c1-11-52(12-2,13-3)51-28-19-29-38(21-46-29,50-25(7)42)32-34(49-35(44)26-17-15-14-16-18-26)39(45)20-27(47-23(5)40)22(4)30(36(39,8)9)31(48-24(6)41)33(43)37(28,32)10/h14-18,27-29,31-34,43,45H,11-13,19-21H2,1-10H3/t27-,28-,29+,31+,32-,33-,34-,37+,38-,39+/m0/s1
InChIKeyDUWSZVZFFRGBHN-RBZVNVSFSA-N
MW744.95 g/mol
LogP5.04
Rot. Bonds10

About [(1S,2S,3R,4S,7R,9S,10R,11R,12R,15S)-4,12,15-triacetyloxy-1,11-dihydroxy-10,14,17,17-tetramethyl-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

[(1S,2S,3R,4S,7R,9S,10R,11R,12R,15S)-4,12,15-triacetyloxy-1,11-dihydroxy-10,14,17,17-tetramethyl-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (PubChem CID 15895807) has the molecular formula C39H56O12Si and a molecular weight of 744.95 g/mol. Its IUPAC name is [(1S,2S,3R,4S,7R,9S,10R,11R,12R,15S)-4,12,15-triacetyloxy-1,11-dihydroxy-10,14,17,17-tetramethyl-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

Molecular Properties

Compound Name[(1S,2S,3R,4S,7R,9S,10R,11R,12R,15S)-4,12,15-triacetyloxy-1,11-dihydroxy-10,14,17,17-tetramethyl-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
PubChem CID15895807
Molecular FormulaC39H56O12Si
Molecular Weight744.95 g/mol
Exact Mass744.35
IUPAC Name[(1S,2S,3R,4S,7R,9S,10R,11R,12R,15S)-4,12,15-triacetyloxy-1,11-dihydroxy-10,14,17,17-tetramethyl-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
SMILESCC[Si](CC)(CC)O[C@H]1C[C@H]2OC[C@@]2(OC(C)=O)[C@H]2[C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(C)=O)C(C)=C([C@@H](OC(C)=O)[C@H](O)[C@]12C)C3(C)C
InChIInChI=1S/C39H56O12Si/c1-11-52(12-2,13-3)51-28-19-29-38(21-46-29,50-25(7)42)32-34(49-35(44)26-17-15-14-16-18-26)39(45)20-27(47-23(5)40)22(4)30(36(39,8)9)31(48-24(6)41)33(43)37(28,32)10/h14-18,27-29,31-34,43,45H,11-13,19-21H2,1-10H3/t27-,28-,29+,31+,32-,33-,34-,37+,38-,39+/m0/s1
InChIKeyDUWSZVZFFRGBHN-RBZVNVSFSA-N
XLogP5.04
TPSA164.12 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500744.95
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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,2S,3R,4S,7R,9S,10R,11R,12R,15S)-4,12,15-triacetyloxy-1,11-dihydroxy-10,14,17,17-tetramethyl-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4S,7R,9S,10R,11R,12R,15S)-4,12,15-triacetyloxy-1,11-dihydroxy-10,14,17,17-tetramethyl-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?
The IUPAC name of [(1S,2S,3R,4S,7R,9S,10R,11R,12R,15S)-4,12,15-triacetyloxy-1,11-dihydroxy-10,14,17,17-tetramethyl-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (CID 15895807) is [(1S,2S,3R,4S,7R,9S,10R,11R,12R,15S)-4,12,15-triacetyloxy-1,11-dihydroxy-10,14,17,17-tetramethyl-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.
What is the SMILES notation for [(1S,2S,3R,4S,7R,9S,10R,11R,12R,15S)-4,12,15-triacetyloxy-1,11-dihydroxy-10,14,17,17-tetramethyl-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?
The canonical SMILES for [(1S,2S,3R,4S,7R,9S,10R,11R,12R,15S)-4,12,15-triacetyloxy-1,11-dihydroxy-10,14,17,17-tetramethyl-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is CC[Si](CC)(CC)O[C@H]1C[C@H]2OC[C@@]2(OC(C)=O)[C@H]2[C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(C)=O)C(C)=C([C@@H](OC(C)=O)[C@H](O)[C@]12C)C3(C)C.
What is the InChIKey of [(1S,2S,3R,4S,7R,9S,10R,11R,12R,15S)-4,12,15-triacetyloxy-1,11-dihydroxy-10,14,17,17-tetramethyl-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?
The InChIKey is DUWSZVZFFRGBHN-RBZVNVSFSA-N. The full InChI is InChI=1S/C39H56O12Si/c1-11-52(12-2,13-3)51-28-19-29-38(21-46-29,50-25(7)42)32-34(49-35(44)26-17-15-14-16-18-26)39(45)20-27(47-23(5)40)22(4)30(36(39,8)9)31(48-24(6)41)33(43)37(28,32)10/h14-18,27-29,31-34,43,45H,11-13,19-21H2,1-10H3/t27-,28-,29+,31+,32-,33-,34-,37+,38-,39+/m0/s1.
What are the key properties of [(1S,2S,3R,4S,7R,9S,10R,11R,12R,15S)-4,12,15-triacetyloxy-1,11-dihydroxy-10,14,17,17-tetramethyl-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?
[(1S,2S,3R,4S,7R,9S,10R,11R,12R,15S)-4,12,15-triacetyloxy-1,11-dihydroxy-10,14,17,17-tetramethyl-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate has a molecular weight of 744.95 g/mol, XLogP of 5.04, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R,4S,7R,9S,10R,11R,12R,15S)-4,12,15-triacetyloxy-1,11-dihydroxy-10,14,17,17-tetramethyl-9-triethylsilyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is sourced from PubChem (CID 15895807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).