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

C54H77NO14Si2 — CID 58841145

About [(1S,2S,3R,4S,7R,9S,10S,12R,17R)-4-acetyloxy-1,12-dihydroxy-10,14,17-trimethyl-15-[(2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-triethylsilyloxypropanoyl]oxy-11-oxo-9-triethylsilyloxy-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-acetyloxy-1,12-dihydroxy-10,14,17-trimethyl-15-[(2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-triethylsilyloxypropanoyl]oxy-11-oxo-9-triethylsilyloxy-6-oxapentacyclo[11.3.1.03,10.04,7.015,17]heptadec-13-en-2-yl] benzoate (PubChem CID 58841145) has the molecular formula C54H77NO14Si2 and a molecular weight of 1020.37 g/mol. Its IUPAC name is [(1S,2S,3R,4S,7R,9S,10S,12R,17R)-4-acetyloxy-1,12-dihydroxy-10,14,17-trimethyl-15-[(2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-triethylsilyloxypropanoyl]oxy-11-oxo-9-triethylsilyloxy-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-acetyloxy-1,12-dihydroxy-10,14,17-trimethyl-15-[(2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-triethylsilyloxypropanoyl]oxy-11-oxo-9-triethylsilyloxy-6-oxapentacyclo[11.3.1.03,10.04,7.015,17]heptadec-13-en-2-yl] benzoate
• PubChem CID: 58841145
• Molecular Formula: C54H77NO14Si2
• Molecular Weight: 1020.37 g/mol
• Exact Mass: 1019.49
• IUPAC Name: [(1S,2S,3R,4S,7R,9S,10S,12R,17R)-4-acetyloxy-1,12-dihydroxy-10,14,17-trimethyl-15-[(2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-triethylsilyloxypropanoyl]oxy-11-oxo-9-triethylsilyloxy-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]1C[C@H]2OC[C@@]2(OC(C)=O)[C@H]2[C@H](OC(=O)c3ccccc3)[C@]3(O)CC4(OC(=O)[C@H](O[Si](CC)(CC)CC)C(NC(=O)OC(C)(C)C)c5ccccc5)C(C)=C([C@@H](O)C(=O)[C@]12C)[C@@]43C
• InChI: InChI=1S/C54H77NO14Si2/c1-14-70(15-2,16-3)68-37-30-38-52(32-63-38,65-34(8)56)43-45(64-46(59)36-28-24-21-25-29-36)53(62)31-54(33(7)39(51(53,54)13)41(57)44(58)50(37,43)12)66-47(60)42(69-71(17-4,18-5)19-6)40(35-26-22-20-23-27-35)55-48(61)67-49(9,10)11/h20-29,37-38,40-43,45,57,62H,14-19,30-32H2,1-13H3,(H,55,61)/t37-,38+,40?,41+,42+,43-,45-,50+,51+,52-,53+,54?/m0/s1
• InChIKey: RCLVVFCHBQRYJL-LSHOIFPESA-N
• XLogP: 8.68
• TPSA: 202.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1020.37
LogP ≤ 5	8.68
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-acetyloxy-1,12-dihydroxy-10,14,17-trimethyl-15-[(2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-triethylsilyloxypropanoyl]oxy-11-oxo-9-triethylsilyloxy-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-acetyloxy-1,12-dihydroxy-10,14,17-trimethyl-15-[(2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-triethylsilyloxypropanoyl]oxy-11-oxo-9-triethylsilyloxy-6-oxapentacyclo[11.3.1.03,10.04,7.015,17]heptadec-13-en-2-yl] benzoate (CID 58841145) is [(1S,2S,3R,4S,7R,9S,10S,12R,17R)-4-acetyloxy-1,12-dihydroxy-10,14,17-trimethyl-15-[(2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-triethylsilyloxypropanoyl]oxy-11-oxo-9-triethylsilyloxy-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-acetyloxy-1,12-dihydroxy-10,14,17-trimethyl-15-[(2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-triethylsilyloxypropanoyl]oxy-11-oxo-9-triethylsilyloxy-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-acetyloxy-1,12-dihydroxy-10,14,17-trimethyl-15-[(2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-triethylsilyloxypropanoyl]oxy-11-oxo-9-triethylsilyloxy-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]1C[C@H]2OC[C@@]2(OC(C)=O)[C@H]2[C@H](OC(=O)c3ccccc3)[C@]3(O)CC4(OC(=O)[C@H](O[Si](CC)(CC)CC)C(NC(=O)OC(C)(C)C)c5ccccc5)C(C)=C([C@@H](O)C(=O)[C@]12C)[C@@]43C.

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

The InChIKey is RCLVVFCHBQRYJL-LSHOIFPESA-N. The full InChI is InChI=1S/C54H77NO14Si2/c1-14-70(15-2,16-3)68-37-30-38-52(32-63-38,65-34(8)56)43-45(64-46(59)36-28-24-21-25-29-36)53(62)31-54(33(7)39(51(53,54)13)41(57)44(58)50(37,43)12)66-47(60)42(69-71(17-4,18-5)19-6)40(35-26-22-20-23-27-35)55-48(61)67-49(9,10)11/h20-29,37-38,40-43,45,57,62H,14-19,30-32H2,1-13H3,(H,55,61)/t37-,38+,40?,41+,42+,43-,45-,50+,51+,52-,53+,54?/m0/s1.

What are the key properties of [(1S,2S,3R,4S,7R,9S,10S,12R,17R)-4-acetyloxy-1,12-dihydroxy-10,14,17-trimethyl-15-[(2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-triethylsilyloxypropanoyl]oxy-11-oxo-9-triethylsilyloxy-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-acetyloxy-1,12-dihydroxy-10,14,17-trimethyl-15-[(2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-triethylsilyloxypropanoyl]oxy-11-oxo-9-triethylsilyloxy-6-oxapentacyclo[11.3.1.03,10.04,7.015,17]heptadec-13-en-2-yl] benzoate has a molecular weight of 1020.37 g/mol, XLogP of 8.68, 18 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-acetyloxy-1,12-dihydroxy-10,14,17-trimethyl-15-[(2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-2-triethylsilyloxypropanoyl]oxy-11-oxo-9-triethylsilyloxy-6-oxapentacyclo[11.3.1.03,10.04,7.015,17]heptadec-13-en-2-yl] benzoate is sourced from PubChem (CID 58841145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).