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

C62H80N12O17 — CID 91552106

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

3-hydroxy-N-[(7S,16S,27S,36S)-23-[(3-hydroxy-6-methoxyquinoline-2-carbonyl)amino]-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-7,27-di(propan-2-yl)-5,25-dioxa-1,8,11,14,21,28,31,34-octazatricyclo[34.4.0.016,21]tetracontan-3-yl]-6-methylquinoline-2-carboxamide (PubChem CID 91552106) has the molecular formula C62H80N12O17 and a molecular weight of 1265.39 g/mol. Its IUPAC name is 3-hydroxy-N-[(7S,16S,27S,36S)-23-[(3-hydroxy-6-methoxyquinoline-2-carbonyl)amino]-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-7,27-di(propan-2-yl)-5,25-dioxa-1,8,11,14,21,28,31,34-octazatricyclo[34.4.0.016,21]tetracontan-3-yl]-6-methylquinoline-2-carboxamide.

Molecular Properties

• Compound Name: 3-hydroxy-N-[(7S,16S,27S,36S)-23-[(3-hydroxy-6-methoxyquinoline-2-carbonyl)amino]-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-7,27-di(propan-2-yl)-5,25-dioxa-1,8,11,14,21,28,31,34-octazatricyclo[34.4.0.016,21]tetracontan-3-yl]-6-methylquinoline-2-carboxamide
• PubChem CID: 91552106
• Molecular Formula: C62H80N12O17
• Molecular Weight: 1265.39 g/mol
• Exact Mass: 1264.58
• IUPAC Name: 3-hydroxy-N-[(7S,16S,27S,36S)-23-[(3-hydroxy-6-methoxyquinoline-2-carbonyl)amino]-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-7,27-di(propan-2-yl)-5,25-dioxa-1,8,11,14,21,28,31,34-octazatricyclo[34.4.0.016,21]tetracontan-3-yl]-6-methylquinoline-2-carboxamide
• SMILES: COc1ccc2nc(C(=O)NC3COC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)CNC(=O)[C@@H]4CCCCN4C(=O)C(NC(=O)c4nc5ccc(C)cc5cc4O)COC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)CNC(=O)[C@@H]4CCCCN4C3=O)c(O)cc2c1
• InChI: InChI=1S/C62H80N12O17/c1-33(2)53-61(87)90-31-41(67-57(83)51-45(75)25-36-23-35(5)17-19-39(36)65-51)59(85)73-21-13-11-15-43(73)55(81)63-27-47(77)70(7)30-50(80)72(9)54(34(3)4)62(88)91-32-42(68-58(84)52-46(76)26-37-24-38(89-10)18-20-40(37)66-52)60(86)74-22-14-12-16-44(74)56(82)64-28-48(78)69(6)29-49(79)71(53)8/h17-20,23-26,33-34,41-44,53-54,75-76H,11-16,21-22,27-32H2,1-10H3,(H,63,81)(H,64,82)(H,67,83)(H,68,84)/t41?,42?,43-,44-,53-,54-/m0/s1
• InChIKey: HAHRFHJUFCLPQR-CBZZNIBFSA-N
• XLogP: 0.39
• TPSA: 366.33 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 7
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1265.39
LogP ≤ 5	0.39
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

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

The IUPAC name of 3-hydroxy-N-[(7S,16S,27S,36S)-23-[(3-hydroxy-6-methoxyquinoline-2-carbonyl)amino]-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-7,27-di(propan-2-yl)-5,25-dioxa-1,8,11,14,21,28,31,34-octazatricyclo[34.4.0.016,21]tetracontan-3-yl]-6-methylquinoline-2-carboxamide (CID 91552106) is 3-hydroxy-N-[(7S,16S,27S,36S)-23-[(3-hydroxy-6-methoxyquinoline-2-carbonyl)amino]-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-7,27-di(propan-2-yl)-5,25-dioxa-1,8,11,14,21,28,31,34-octazatricyclo[34.4.0.016,21]tetracontan-3-yl]-6-methylquinoline-2-carboxamide.

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

The canonical SMILES for 3-hydroxy-N-[(7S,16S,27S,36S)-23-[(3-hydroxy-6-methoxyquinoline-2-carbonyl)amino]-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-7,27-di(propan-2-yl)-5,25-dioxa-1,8,11,14,21,28,31,34-octazatricyclo[34.4.0.016,21]tetracontan-3-yl]-6-methylquinoline-2-carboxamide is COc1ccc2nc(C(=O)NC3COC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)CNC(=O)[C@@H]4CCCCN4C(=O)C(NC(=O)c4nc5ccc(C)cc5cc4O)COC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)CNC(=O)[C@@H]4CCCCN4C3=O)c(O)cc2c1.

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

The InChIKey is HAHRFHJUFCLPQR-CBZZNIBFSA-N. The full InChI is InChI=1S/C62H80N12O17/c1-33(2)53-61(87)90-31-41(67-57(83)51-45(75)25-36-23-35(5)17-19-39(36)65-51)59(85)73-21-13-11-15-43(73)55(81)63-27-47(77)70(7)30-50(80)72(9)54(34(3)4)62(88)91-32-42(68-58(84)52-46(76)26-37-24-38(89-10)18-20-40(37)66-52)60(86)74-22-14-12-16-44(74)56(82)64-28-48(78)69(6)29-49(79)71(53)8/h17-20,23-26,33-34,41-44,53-54,75-76H,11-16,21-22,27-32H2,1-10H3,(H,63,81)(H,64,82)(H,67,83)(H,68,84)/t41?,42?,43-,44-,53-,54-/m0/s1.

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

3-hydroxy-N-[(7S,16S,27S,36S)-23-[(3-hydroxy-6-methoxyquinoline-2-carbonyl)amino]-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-7,27-di(propan-2-yl)-5,25-dioxa-1,8,11,14,21,28,31,34-octazatricyclo[34.4.0.016,21]tetracontan-3-yl]-6-methylquinoline-2-carboxamide has a molecular weight of 1265.39 g/mol, XLogP of 0.39, 7 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hydroxy-N-[(7S,16S,27S,36S)-23-[(3-hydroxy-6-methoxyquinoline-2-carbonyl)amino]-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-7,27-di(propan-2-yl)-5,25-dioxa-1,8,11,14,21,28,31,34-octazatricyclo[34.4.0.016,21]tetracontan-3-yl]-6-methylquinoline-2-carboxamide is sourced from PubChem (CID 91552106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).