3-hydroxy-N-[(3R,7S,16S,23R,27S,36S)-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-7,27-di(propan-2-yl)-23-(2-trimethylsilylethylsulfonylamino)-5,25-dioxa-1,8,11,14,21,28,31,34-octazatricyclo[34.4.0.016,21]tetracontan-3-yl]quinoline-2-carboxamide

C55H83N11O16SSi — CID 10820184

About 3-hydroxy-N-[(3R,7S,16S,23R,27S,36S)-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-7,27-di(propan-2-yl)-23-(2-trimethylsilylethylsulfonylamino)-5,25-dioxa-1,8,11,14,21,28,31,34-octazatricyclo[34.4.0.016,21]tetracontan-3-yl]quinoline-2-carboxamide

3-hydroxy-N-[(3R,7S,16S,23R,27S,36S)-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-7,27-di(propan-2-yl)-23-(2-trimethylsilylethylsulfonylamino)-5,25-dioxa-1,8,11,14,21,28,31,34-octazatricyclo[34.4.0.016,21]tetracontan-3-yl]quinoline-2-carboxamide (PubChem CID 10820184) has the molecular formula C55H83N11O16SSi and a molecular weight of 1214.48 g/mol. Its IUPAC name is 3-hydroxy-N-[(3R,7S,16S,23R,27S,36S)-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-7,27-di(propan-2-yl)-23-(2-trimethylsilylethylsulfonylamino)-5,25-dioxa-1,8,11,14,21,28,31,34-octazatricyclo[34.4.0.016,21]tetracontan-3-yl]quinoline-2-carboxamide.

Molecular Properties

• Compound Name: 3-hydroxy-N-[(3R,7S,16S,23R,27S,36S)-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-7,27-di(propan-2-yl)-23-(2-trimethylsilylethylsulfonylamino)-5,25-dioxa-1,8,11,14,21,28,31,34-octazatricyclo[34.4.0.016,21]tetracontan-3-yl]quinoline-2-carboxamide
• PubChem CID: 10820184
• Molecular Formula: C55H83N11O16SSi
• Molecular Weight: 1214.48 g/mol
• Exact Mass: 1213.55
• IUPAC Name: 3-hydroxy-N-[(3R,7S,16S,23R,27S,36S)-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-7,27-di(propan-2-yl)-23-(2-trimethylsilylethylsulfonylamino)-5,25-dioxa-1,8,11,14,21,28,31,34-octazatricyclo[34.4.0.016,21]tetracontan-3-yl]quinoline-2-carboxamide
• SMILES: CC(C)[C@H]1C(=O)OC[C@@H](NS(=O)(=O)CC[Si](C)(C)C)C(=O)N2CCCC[C@H]2C(=O)NCC(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)OC[C@@H](NC(=O)c2nc3ccccc3cc2O)C(=O)N2CCCC[C@H]2C(=O)NCC(=O)N(C)CC(=O)N1C
• InChI: InChI=1S/C55H83N11O16SSi/c1-33(2)47-54(77)81-31-37(59-51(74)46-41(67)26-35-18-12-13-19-36(35)58-46)52(75)65-22-16-14-20-39(65)49(72)56-27-42(68)62(6)30-45(71)64(8)48(34(3)4)55(78)82-32-38(60-83(79,80)24-25-84(9,10)11)53(76)66-23-17-15-21-40(66)50(73)57-28-43(69)61(5)29-44(70)63(47)7/h12-13,18-19,26,33-34,37-40,47-48,60,67H,14-17,20-25,27-32H2,1-11H3,(H,56,72)(H,57,73)(H,59,74)/t37-,38-,39+,40+,47+,48+/m1/s1
• InChIKey: QTVYOJIRGBASOH-ULTKHITKSA-N
• XLogP: -0.36
• TPSA: 341.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 9
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1214.48
LogP ≤ 5	-0.36
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-N-[(3R,7S,16S,23R,27S,36S)-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-7,27-di(propan-2-yl)-23-(2-trimethylsilylethylsulfonylamino)-5,25-dioxa-1,8,11,14,21,28,31,34-octazatricyclo[34.4.0.016,21]tetracontan-3-yl]quinoline-2-carboxamide?

The IUPAC name of 3-hydroxy-N-[(3R,7S,16S,23R,27S,36S)-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-7,27-di(propan-2-yl)-23-(2-trimethylsilylethylsulfonylamino)-5,25-dioxa-1,8,11,14,21,28,31,34-octazatricyclo[34.4.0.016,21]tetracontan-3-yl]quinoline-2-carboxamide (CID 10820184) is 3-hydroxy-N-[(3R,7S,16S,23R,27S,36S)-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-7,27-di(propan-2-yl)-23-(2-trimethylsilylethylsulfonylamino)-5,25-dioxa-1,8,11,14,21,28,31,34-octazatricyclo[34.4.0.016,21]tetracontan-3-yl]quinoline-2-carboxamide.

What is the SMILES notation for 3-hydroxy-N-[(3R,7S,16S,23R,27S,36S)-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-7,27-di(propan-2-yl)-23-(2-trimethylsilylethylsulfonylamino)-5,25-dioxa-1,8,11,14,21,28,31,34-octazatricyclo[34.4.0.016,21]tetracontan-3-yl]quinoline-2-carboxamide?

The canonical SMILES for 3-hydroxy-N-[(3R,7S,16S,23R,27S,36S)-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-7,27-di(propan-2-yl)-23-(2-trimethylsilylethylsulfonylamino)-5,25-dioxa-1,8,11,14,21,28,31,34-octazatricyclo[34.4.0.016,21]tetracontan-3-yl]quinoline-2-carboxamide is CC(C)[C@H]1C(=O)OC[C@@H](NS(=O)(=O)CC[Si](C)(C)C)C(=O)N2CCCC[C@H]2C(=O)NCC(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)OC[C@@H](NC(=O)c2nc3ccccc3cc2O)C(=O)N2CCCC[C@H]2C(=O)NCC(=O)N(C)CC(=O)N1C.

What is the InChIKey of 3-hydroxy-N-[(3R,7S,16S,23R,27S,36S)-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-7,27-di(propan-2-yl)-23-(2-trimethylsilylethylsulfonylamino)-5,25-dioxa-1,8,11,14,21,28,31,34-octazatricyclo[34.4.0.016,21]tetracontan-3-yl]quinoline-2-carboxamide?

The InChIKey is QTVYOJIRGBASOH-ULTKHITKSA-N. The full InChI is InChI=1S/C55H83N11O16SSi/c1-33(2)47-54(77)81-31-37(59-51(74)46-41(67)26-35-18-12-13-19-36(35)58-46)52(75)65-22-16-14-20-39(65)49(72)56-27-42(68)62(6)30-45(71)64(8)48(34(3)4)55(78)82-32-38(60-83(79,80)24-25-84(9,10)11)53(76)66-23-17-15-21-40(66)50(73)57-28-43(69)61(5)29-44(70)63(47)7/h12-13,18-19,26,33-34,37-40,47-48,60,67H,14-17,20-25,27-32H2,1-11H3,(H,56,72)(H,57,73)(H,59,74)/t37-,38-,39+,40+,47+,48+/m1/s1.

What are the key properties of 3-hydroxy-N-[(3R,7S,16S,23R,27S,36S)-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-7,27-di(propan-2-yl)-23-(2-trimethylsilylethylsulfonylamino)-5,25-dioxa-1,8,11,14,21,28,31,34-octazatricyclo[34.4.0.016,21]tetracontan-3-yl]quinoline-2-carboxamide?

3-hydroxy-N-[(3R,7S,16S,23R,27S,36S)-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-7,27-di(propan-2-yl)-23-(2-trimethylsilylethylsulfonylamino)-5,25-dioxa-1,8,11,14,21,28,31,34-octazatricyclo[34.4.0.016,21]tetracontan-3-yl]quinoline-2-carboxamide has a molecular weight of 1214.48 g/mol, XLogP of -0.36, 9 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hydroxy-N-[(3R,7S,16S,23R,27S,36S)-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-7,27-di(propan-2-yl)-23-(2-trimethylsilylethylsulfonylamino)-5,25-dioxa-1,8,11,14,21,28,31,34-octazatricyclo[34.4.0.016,21]tetracontan-3-yl]quinoline-2-carboxamide is sourced from PubChem (CID 10820184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).