[(1S,2S,3R,4S,7R,9S,10S,12R,17R)-4,12-diacetyloxy-15-[(2R)-3-benzamido-3-phenyl-2-triethylsilyloxypropanoyl]oxy-1,9-dihydroxy-10,14,17-trimethyl-11-oxo-6-oxapentacyclo[11.3.1.03,10.04,7.015,17]heptadec-13-en-2-yl] benzoate

C52H61NO14Si — CID 58841153

About [(1S,2S,3R,4S,7R,9S,10S,12R,17R)-4,12-diacetyloxy-15-[(2R)-3-benzamido-3-phenyl-2-triethylsilyloxypropanoyl]oxy-1,9-dihydroxy-10,14,17-trimethyl-11-oxo-6-oxapentacyclo[11.3.1.03,10.04,7.015,17]heptadec-13-en-2-yl] benzoate

[(1S,2S,3R,4S,7R,9S,10S,12R,17R)-4,12-diacetyloxy-15-[(2R)-3-benzamido-3-phenyl-2-triethylsilyloxypropanoyl]oxy-1,9-dihydroxy-10,14,17-trimethyl-11-oxo-6-oxapentacyclo[11.3.1.03,10.04,7.015,17]heptadec-13-en-2-yl] benzoate (PubChem CID 58841153) has the molecular formula C52H61NO14Si and a molecular weight of 952.14 g/mol. Its IUPAC name is [(1S,2S,3R,4S,7R,9S,10S,12R,17R)-4,12-diacetyloxy-15-[(2R)-3-benzamido-3-phenyl-2-triethylsilyloxypropanoyl]oxy-1,9-dihydroxy-10,14,17-trimethyl-11-oxo-6-oxapentacyclo[11.3.1.03,10.04,7.015,17]heptadec-13-en-2-yl] benzoate.

Molecular Properties

• Compound Name: [(1S,2S,3R,4S,7R,9S,10S,12R,17R)-4,12-diacetyloxy-15-[(2R)-3-benzamido-3-phenyl-2-triethylsilyloxypropanoyl]oxy-1,9-dihydroxy-10,14,17-trimethyl-11-oxo-6-oxapentacyclo[11.3.1.03,10.04,7.015,17]heptadec-13-en-2-yl] benzoate
• PubChem CID: 58841153
• Molecular Formula: C52H61NO14Si
• Molecular Weight: 952.14 g/mol
• Exact Mass: 951.39
• IUPAC Name: [(1S,2S,3R,4S,7R,9S,10S,12R,17R)-4,12-diacetyloxy-15-[(2R)-3-benzamido-3-phenyl-2-triethylsilyloxypropanoyl]oxy-1,9-dihydroxy-10,14,17-trimethyl-11-oxo-6-oxapentacyclo[11.3.1.03,10.04,7.015,17]heptadec-13-en-2-yl] benzoate
• SMILES: CC[Si](CC)(CC)O[C@@H](C(=O)OC12C[C@@]3(O)[C@@H](OC(=O)c4ccccc4)[C@@H]4[C@]5(OC(C)=O)CO[C@@H]5C[C@H](O)[C@@]4(C)C(=O)[C@H](OC(C)=O)C(=C1C)[C@@]23C)C(NC(=O)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C52H61NO14Si/c1-9-68(10-2,11-3)67-41(39(33-21-15-12-16-22-33)53-45(58)34-23-17-13-18-24-34)47(60)66-52-28-51(61)44(64-46(59)35-25-19-14-20-26-35)42-48(7,36(56)27-37-50(42,29-62-37)65-32(6)55)43(57)40(63-31(5)54)38(30(52)4)49(51,52)8/h12-26,36-37,39-42,44,56,61H,9-11,27-29H2,1-8H3,(H,53,58)/t36-,37+,39?,40+,41+,42-,44-,48+,49+,50-,51+,52?/m0/s1
• InChIKey: CSMPGMHBXOLTKD-KZCHDXLNSA-N
• XLogP: 6.13
• TPSA: 210.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	952.14
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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,3R,4S,7R,9S,10S,12R,17R)-4,12-diacetyloxy-15-[(2R)-3-benzamido-3-phenyl-2-triethylsilyloxypropanoyl]oxy-1,9-dihydroxy-10,14,17-trimethyl-11-oxo-6-oxapentacyclo[11.3.1.03,10.04,7.015,17]heptadec-13-en-2-yl] benzoate?

The IUPAC name of [(1S,2S,3R,4S,7R,9S,10S,12R,17R)-4,12-diacetyloxy-15-[(2R)-3-benzamido-3-phenyl-2-triethylsilyloxypropanoyl]oxy-1,9-dihydroxy-10,14,17-trimethyl-11-oxo-6-oxapentacyclo[11.3.1.03,10.04,7.015,17]heptadec-13-en-2-yl] benzoate (CID 58841153) is [(1S,2S,3R,4S,7R,9S,10S,12R,17R)-4,12-diacetyloxy-15-[(2R)-3-benzamido-3-phenyl-2-triethylsilyloxypropanoyl]oxy-1,9-dihydroxy-10,14,17-trimethyl-11-oxo-6-oxapentacyclo[11.3.1.03,10.04,7.015,17]heptadec-13-en-2-yl] benzoate.

What is the SMILES notation for [(1S,2S,3R,4S,7R,9S,10S,12R,17R)-4,12-diacetyloxy-15-[(2R)-3-benzamido-3-phenyl-2-triethylsilyloxypropanoyl]oxy-1,9-dihydroxy-10,14,17-trimethyl-11-oxo-6-oxapentacyclo[11.3.1.03,10.04,7.015,17]heptadec-13-en-2-yl] benzoate?

The canonical SMILES for [(1S,2S,3R,4S,7R,9S,10S,12R,17R)-4,12-diacetyloxy-15-[(2R)-3-benzamido-3-phenyl-2-triethylsilyloxypropanoyl]oxy-1,9-dihydroxy-10,14,17-trimethyl-11-oxo-6-oxapentacyclo[11.3.1.03,10.04,7.015,17]heptadec-13-en-2-yl] benzoate is CC[Si](CC)(CC)O[C@@H](C(=O)OC12C[C@@]3(O)[C@@H](OC(=O)c4ccccc4)[C@@H]4[C@]5(OC(C)=O)CO[C@@H]5C[C@H](O)[C@@]4(C)C(=O)[C@H](OC(C)=O)C(=C1C)[C@@]23C)C(NC(=O)c1ccccc1)c1ccccc1.

What is the InChIKey of [(1S,2S,3R,4S,7R,9S,10S,12R,17R)-4,12-diacetyloxy-15-[(2R)-3-benzamido-3-phenyl-2-triethylsilyloxypropanoyl]oxy-1,9-dihydroxy-10,14,17-trimethyl-11-oxo-6-oxapentacyclo[11.3.1.03,10.04,7.015,17]heptadec-13-en-2-yl] benzoate?

The InChIKey is CSMPGMHBXOLTKD-KZCHDXLNSA-N. The full InChI is InChI=1S/C52H61NO14Si/c1-9-68(10-2,11-3)67-41(39(33-21-15-12-16-22-33)53-45(58)34-23-17-13-18-24-34)47(60)66-52-28-51(61)44(64-46(59)35-25-19-14-20-26-35)42-48(7,36(56)27-37-50(42,29-62-37)65-32(6)55)43(57)40(63-31(5)54)38(30(52)4)49(51,52)8/h12-26,36-37,39-42,44,56,61H,9-11,27-29H2,1-8H3,(H,53,58)/t36-,37+,39?,40+,41+,42-,44-,48+,49+,50-,51+,52?/m0/s1.

What are the key properties of [(1S,2S,3R,4S,7R,9S,10S,12R,17R)-4,12-diacetyloxy-15-[(2R)-3-benzamido-3-phenyl-2-triethylsilyloxypropanoyl]oxy-1,9-dihydroxy-10,14,17-trimethyl-11-oxo-6-oxapentacyclo[11.3.1.03,10.04,7.015,17]heptadec-13-en-2-yl] benzoate?

[(1S,2S,3R,4S,7R,9S,10S,12R,17R)-4,12-diacetyloxy-15-[(2R)-3-benzamido-3-phenyl-2-triethylsilyloxypropanoyl]oxy-1,9-dihydroxy-10,14,17-trimethyl-11-oxo-6-oxapentacyclo[11.3.1.03,10.04,7.015,17]heptadec-13-en-2-yl] benzoate has a molecular weight of 952.14 g/mol, XLogP of 6.13, 15 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3R,4S,7R,9S,10S,12R,17R)-4,12-diacetyloxy-15-[(2R)-3-benzamido-3-phenyl-2-triethylsilyloxypropanoyl]oxy-1,9-dihydroxy-10,14,17-trimethyl-11-oxo-6-oxapentacyclo[11.3.1.03,10.04,7.015,17]heptadec-13-en-2-yl] benzoate is sourced from PubChem (CID 58841153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).