[(1S,2S,4S,7R,9S,10S,12R,13S,16R)-7,13-diacetyloxy-2,12-dihydroxy-5,9,17,17-tetramethyl-8-oxo-10-triethylsilyloxy-15-oxatetracyclo[7.6.1.12,6.013,16]heptadec-5-en-4-yl] (2R,3S)-3-benzamido-3-phenyl-2-triethylsilyloxypropanoate

C52H75NO13Si2 — CID 10819758

About [(1S,2S,4S,7R,9S,10S,12R,13S,16R)-7,13-diacetyloxy-2,12-dihydroxy-5,9,17,17-tetramethyl-8-oxo-10-triethylsilyloxy-15-oxatetracyclo[7.6.1.12,6.013,16]heptadec-5-en-4-yl] (2R,3S)-3-benzamido-3-phenyl-2-triethylsilyloxypropanoate

[(1S,2S,4S,7R,9S,10S,12R,13S,16R)-7,13-diacetyloxy-2,12-dihydroxy-5,9,17,17-tetramethyl-8-oxo-10-triethylsilyloxy-15-oxatetracyclo[7.6.1.12,6.013,16]heptadec-5-en-4-yl] (2R,3S)-3-benzamido-3-phenyl-2-triethylsilyloxypropanoate (PubChem CID 10819758) has the molecular formula C52H75NO13Si2 and a molecular weight of 978.34 g/mol. Its IUPAC name is [(1S,2S,4S,7R,9S,10S,12R,13S,16R)-7,13-diacetyloxy-2,12-dihydroxy-5,9,17,17-tetramethyl-8-oxo-10-triethylsilyloxy-15-oxatetracyclo[7.6.1.12,6.013,16]heptadec-5-en-4-yl] (2R,3S)-3-benzamido-3-phenyl-2-triethylsilyloxypropanoate.

Molecular Properties

• Compound Name: [(1S,2S,4S,7R,9S,10S,12R,13S,16R)-7,13-diacetyloxy-2,12-dihydroxy-5,9,17,17-tetramethyl-8-oxo-10-triethylsilyloxy-15-oxatetracyclo[7.6.1.12,6.013,16]heptadec-5-en-4-yl] (2R,3S)-3-benzamido-3-phenyl-2-triethylsilyloxypropanoate
• PubChem CID: 10819758
• Molecular Formula: C52H75NO13Si2
• Molecular Weight: 978.34 g/mol
• Exact Mass: 977.48
• IUPAC Name: [(1S,2S,4S,7R,9S,10S,12R,13S,16R)-7,13-diacetyloxy-2,12-dihydroxy-5,9,17,17-tetramethyl-8-oxo-10-triethylsilyloxy-15-oxatetracyclo[7.6.1.12,6.013,16]heptadec-5-en-4-yl] (2R,3S)-3-benzamido-3-phenyl-2-triethylsilyloxypropanoate
• SMILES: CC[Si](CC)(CC)O[C@H]1C[C@@H](O)[C@@]2(OC(C)=O)CO[C@H]3[C@H]2[C@]1(C)C(=O)[C@H](OC(C)=O)C1=C(C)[C@@H](OC(=O)[C@H](O[Si](CC)(CC)CC)[C@@H](NC(=O)c2ccccc2)c2ccccc2)C[C@]3(O)C1(C)C
• InChI: InChI=1S/C52H75NO13Si2/c1-13-67(14-2,15-3)65-39-29-38(56)51(64-34(9)55)31-61-46-44(51)50(39,12)45(57)42(62-33(8)54)40-32(7)37(30-52(46,60)49(40,10)11)63-48(59)43(66-68(16-4,17-5)18-6)41(35-25-21-19-22-26-35)53-47(58)36-27-23-20-24-28-36/h19-28,37-39,41-44,46,56,60H,13-18,29-31H2,1-12H3,(H,53,58)/t37-,38+,39-,41-,42+,43+,44-,46-,50+,51-,52+/m0/s1
• InChIKey: JOPPGRVZQNHCEJ-RINBHBEHSA-N
• XLogP: 7.93
• TPSA: 193.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	978.34
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4S,7R,9S,10S,12R,13S,16R)-7,13-diacetyloxy-2,12-dihydroxy-5,9,17,17-tetramethyl-8-oxo-10-triethylsilyloxy-15-oxatetracyclo[7.6.1.12,6.013,16]heptadec-5-en-4-yl] (2R,3S)-3-benzamido-3-phenyl-2-triethylsilyloxypropanoate?

The IUPAC name of [(1S,2S,4S,7R,9S,10S,12R,13S,16R)-7,13-diacetyloxy-2,12-dihydroxy-5,9,17,17-tetramethyl-8-oxo-10-triethylsilyloxy-15-oxatetracyclo[7.6.1.12,6.013,16]heptadec-5-en-4-yl] (2R,3S)-3-benzamido-3-phenyl-2-triethylsilyloxypropanoate (CID 10819758) is [(1S,2S,4S,7R,9S,10S,12R,13S,16R)-7,13-diacetyloxy-2,12-dihydroxy-5,9,17,17-tetramethyl-8-oxo-10-triethylsilyloxy-15-oxatetracyclo[7.6.1.12,6.013,16]heptadec-5-en-4-yl] (2R,3S)-3-benzamido-3-phenyl-2-triethylsilyloxypropanoate.

What is the SMILES notation for [(1S,2S,4S,7R,9S,10S,12R,13S,16R)-7,13-diacetyloxy-2,12-dihydroxy-5,9,17,17-tetramethyl-8-oxo-10-triethylsilyloxy-15-oxatetracyclo[7.6.1.12,6.013,16]heptadec-5-en-4-yl] (2R,3S)-3-benzamido-3-phenyl-2-triethylsilyloxypropanoate?

The canonical SMILES for [(1S,2S,4S,7R,9S,10S,12R,13S,16R)-7,13-diacetyloxy-2,12-dihydroxy-5,9,17,17-tetramethyl-8-oxo-10-triethylsilyloxy-15-oxatetracyclo[7.6.1.12,6.013,16]heptadec-5-en-4-yl] (2R,3S)-3-benzamido-3-phenyl-2-triethylsilyloxypropanoate is CC[Si](CC)(CC)O[C@H]1C[C@@H](O)[C@@]2(OC(C)=O)CO[C@H]3[C@H]2[C@]1(C)C(=O)[C@H](OC(C)=O)C1=C(C)[C@@H](OC(=O)[C@H](O[Si](CC)(CC)CC)[C@@H](NC(=O)c2ccccc2)c2ccccc2)C[C@]3(O)C1(C)C.

What is the InChIKey of [(1S,2S,4S,7R,9S,10S,12R,13S,16R)-7,13-diacetyloxy-2,12-dihydroxy-5,9,17,17-tetramethyl-8-oxo-10-triethylsilyloxy-15-oxatetracyclo[7.6.1.12,6.013,16]heptadec-5-en-4-yl] (2R,3S)-3-benzamido-3-phenyl-2-triethylsilyloxypropanoate?

The InChIKey is JOPPGRVZQNHCEJ-RINBHBEHSA-N. The full InChI is InChI=1S/C52H75NO13Si2/c1-13-67(14-2,15-3)65-39-29-38(56)51(64-34(9)55)31-61-46-44(51)50(39,12)45(57)42(62-33(8)54)40-32(7)37(30-52(46,60)49(40,10)11)63-48(59)43(66-68(16-4,17-5)18-6)41(35-25-21-19-22-26-35)53-47(58)36-27-23-20-24-28-36/h19-28,37-39,41-44,46,56,60H,13-18,29-31H2,1-12H3,(H,53,58)/t37-,38+,39-,41-,42+,43+,44-,46-,50+,51-,52+/m0/s1.

What are the key properties of [(1S,2S,4S,7R,9S,10S,12R,13S,16R)-7,13-diacetyloxy-2,12-dihydroxy-5,9,17,17-tetramethyl-8-oxo-10-triethylsilyloxy-15-oxatetracyclo[7.6.1.12,6.013,16]heptadec-5-en-4-yl] (2R,3S)-3-benzamido-3-phenyl-2-triethylsilyloxypropanoate?

[(1S,2S,4S,7R,9S,10S,12R,13S,16R)-7,13-diacetyloxy-2,12-dihydroxy-5,9,17,17-tetramethyl-8-oxo-10-triethylsilyloxy-15-oxatetracyclo[7.6.1.12,6.013,16]heptadec-5-en-4-yl] (2R,3S)-3-benzamido-3-phenyl-2-triethylsilyloxypropanoate has a molecular weight of 978.34 g/mol, XLogP of 7.93, 18 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,4S,7R,9S,10S,12R,13S,16R)-7,13-diacetyloxy-2,12-dihydroxy-5,9,17,17-tetramethyl-8-oxo-10-triethylsilyloxy-15-oxatetracyclo[7.6.1.12,6.013,16]heptadec-5-en-4-yl] (2R,3S)-3-benzamido-3-phenyl-2-triethylsilyloxypropanoate is sourced from PubChem (CID 10819758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).