(1S,7S,11R,13S,19S,22S,26S,29S,35S,37Z,47E)-29-[(2S)-butan-2-yl]-19-cyclopentyl-7-[2-(3,4-dichlorocyclohexyl)ethyl]-11-ethoxy-N,N,3,3',3',15,18,21,25,31,34-undecamethyl-2,5,8,14,17,20,24,27,30,33,54-undecaoxospiro[3,6,9,15,18,21,25,28,31,34,41-undecazapentacyclo[24.15.10.243,46.135,41.09,13]tetrapentaconta-37,47-diene-16,1'-cyclobutane]-22-carboxamide

C77H122Cl2N12O13 — CID 177259276

About (1S,7S,11R,13S,19S,22S,26S,29S,35S,37Z,47E)-29-[(2S)-butan-2-yl]-19-cyclopentyl-7-[2-(3,4-dichlorocyclohexyl)ethyl]-11-ethoxy-N,N,3,3',3',15,18,21,25,31,34-undecamethyl-2,5,8,14,17,20,24,27,30,33,54-undecaoxospiro[3,6,9,15,18,21,25,28,31,34,41-undecazapentacyclo[24.15.10.243,46.135,41.09,13]tetrapentaconta-37,47-diene-16,1'-cyclobutane]-22-carboxamide

(1S,7S,11R,13S,19S,22S,26S,29S,35S,37Z,47E)-29-[(2S)-butan-2-yl]-19-cyclopentyl-7-[2-(3,4-dichlorocyclohexyl)ethyl]-11-ethoxy-N,N,3,3',3',15,18,21,25,31,34-undecamethyl-2,5,8,14,17,20,24,27,30,33,54-undecaoxospiro[3,6,9,15,18,21,25,28,31,34,41-undecazapentacyclo[24.15.10.243,46.135,41.09,13]tetrapentaconta-37,47-diene-16,1'-cyclobutane]-22-carboxamide (PubChem CID 177259276) has the molecular formula C77H122Cl2N12O13 and a molecular weight of 1494.80 g/mol. Its IUPAC name is (1S,7S,11R,13S,19S,22S,26S,29S,35S,37Z,47E)-29-[(2S)-butan-2-yl]-19-cyclopentyl-7-[2-(3,4-dichlorocyclohexyl)ethyl]-11-ethoxy-N,N,3,3',3',15,18,21,25,31,34-undecamethyl-2,5,8,14,17,20,24,27,30,33,54-undecaoxospiro[3,6,9,15,18,21,25,28,31,34,41-undecazapentacyclo[24.15.10.243,46.135,41.09,13]tetrapentaconta-37,47-diene-16,1'-cyclobutane]-22-carboxamide.

Molecular Properties

• Compound Name: (1S,7S,11R,13S,19S,22S,26S,29S,35S,37Z,47E)-29-[(2S)-butan-2-yl]-19-cyclopentyl-7-[2-(3,4-dichlorocyclohexyl)ethyl]-11-ethoxy-N,N,3,3',3',15,18,21,25,31,34-undecamethyl-2,5,8,14,17,20,24,27,30,33,54-undecaoxospiro[3,6,9,15,18,21,25,28,31,34,41-undecazapentacyclo[24.15.10.243,46.135,41.09,13]tetrapentaconta-37,47-diene-16,1'-cyclobutane]-22-carboxamide
• PubChem CID: 177259276
• Molecular Formula: C77H122Cl2N12O13
• Molecular Weight: 1494.80 g/mol
• Exact Mass: 1492.86
• IUPAC Name: (1S,7S,11R,13S,19S,22S,26S,29S,35S,37Z,47E)-29-[(2S)-butan-2-yl]-19-cyclopentyl-7-[2-(3,4-dichlorocyclohexyl)ethyl]-11-ethoxy-N,N,3,3',3',15,18,21,25,31,34-undecamethyl-2,5,8,14,17,20,24,27,30,33,54-undecaoxospiro[3,6,9,15,18,21,25,28,31,34,41-undecazapentacyclo[24.15.10.243,46.135,41.09,13]tetrapentaconta-37,47-diene-16,1'-cyclobutane]-22-carboxamide
• SMILES: CCOC1CC2C(=O)N(C)C3(CC(C)(C)C3)C(=O)N(C)C(C3CCCC3)C(=O)N(C)C(C(=O)N(C)C)CC(=O)N(C)C3CCC/C=C/C4CCC(CC4)CC(C(=O)N(C)CC(=O)NC(CCC4CCC(Cl)C(Cl)C4)C(=O)N2C1)N1CC/C=C/CC(C1=O)N(C)C(=O)CN(C)C(=O)C(C(C)CC)NC3=O
• InChI: InChI=1S/C77H122Cl2N12O13/c1-15-48(3)65-73(101)84(9)45-64(94)86(11)58-29-21-18-24-38-90(72(58)100)60-40-51-32-30-49(31-33-51)25-19-17-20-28-57(67(95)81-65)85(10)63(93)42-59(69(97)82(6)7)87(12)74(102)66(52-26-22-23-27-52)88(13)75(103)77(46-76(4,5)47-77)89(14)71(99)61-41-53(104-16-2)43-91(61)68(96)56(80-62(92)44-83(8)70(60)98)37-35-50-34-36-54(78)55(79)39-50/h18-19,21,25,48-61,65-66H,15-17,20,22-24,26-47H2,1-14H3,(H,80,92)(H,81,95)/b21-18-,25-19+
• InChIKey: XXFMGNJVQLWXRW-JQPGZNQJSA-N
• XLogP: 6.21
• TPSA: 270.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1494.80
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'crown_ether', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,7S,11R,13S,19S,22S,26S,29S,35S,37Z,47E)-29-[(2S)-butan-2-yl]-19-cyclopentyl-7-[2-(3,4-dichlorocyclohexyl)ethyl]-11-ethoxy-N,N,3,3',3',15,18,21,25,31,34-undecamethyl-2,5,8,14,17,20,24,27,30,33,54-undecaoxospiro[3,6,9,15,18,21,25,28,31,34,41-undecazapentacyclo[24.15.10.243,46.135,41.09,13]tetrapentaconta-37,47-diene-16,1'-cyclobutane]-22-carboxamide?

The IUPAC name of (1S,7S,11R,13S,19S,22S,26S,29S,35S,37Z,47E)-29-[(2S)-butan-2-yl]-19-cyclopentyl-7-[2-(3,4-dichlorocyclohexyl)ethyl]-11-ethoxy-N,N,3,3',3',15,18,21,25,31,34-undecamethyl-2,5,8,14,17,20,24,27,30,33,54-undecaoxospiro[3,6,9,15,18,21,25,28,31,34,41-undecazapentacyclo[24.15.10.243,46.135,41.09,13]tetrapentaconta-37,47-diene-16,1'-cyclobutane]-22-carboxamide (CID 177259276) is (1S,7S,11R,13S,19S,22S,26S,29S,35S,37Z,47E)-29-[(2S)-butan-2-yl]-19-cyclopentyl-7-[2-(3,4-dichlorocyclohexyl)ethyl]-11-ethoxy-N,N,3,3',3',15,18,21,25,31,34-undecamethyl-2,5,8,14,17,20,24,27,30,33,54-undecaoxospiro[3,6,9,15,18,21,25,28,31,34,41-undecazapentacyclo[24.15.10.243,46.135,41.09,13]tetrapentaconta-37,47-diene-16,1'-cyclobutane]-22-carboxamide.

What is the SMILES notation for (1S,7S,11R,13S,19S,22S,26S,29S,35S,37Z,47E)-29-[(2S)-butan-2-yl]-19-cyclopentyl-7-[2-(3,4-dichlorocyclohexyl)ethyl]-11-ethoxy-N,N,3,3',3',15,18,21,25,31,34-undecamethyl-2,5,8,14,17,20,24,27,30,33,54-undecaoxospiro[3,6,9,15,18,21,25,28,31,34,41-undecazapentacyclo[24.15.10.243,46.135,41.09,13]tetrapentaconta-37,47-diene-16,1'-cyclobutane]-22-carboxamide?

The canonical SMILES for (1S,7S,11R,13S,19S,22S,26S,29S,35S,37Z,47E)-29-[(2S)-butan-2-yl]-19-cyclopentyl-7-[2-(3,4-dichlorocyclohexyl)ethyl]-11-ethoxy-N,N,3,3',3',15,18,21,25,31,34-undecamethyl-2,5,8,14,17,20,24,27,30,33,54-undecaoxospiro[3,6,9,15,18,21,25,28,31,34,41-undecazapentacyclo[24.15.10.243,46.135,41.09,13]tetrapentaconta-37,47-diene-16,1'-cyclobutane]-22-carboxamide is CCOC1CC2C(=O)N(C)C3(CC(C)(C)C3)C(=O)N(C)C(C3CCCC3)C(=O)N(C)C(C(=O)N(C)C)CC(=O)N(C)C3CCC/C=C/C4CCC(CC4)CC(C(=O)N(C)CC(=O)NC(CCC4CCC(Cl)C(Cl)C4)C(=O)N2C1)N1CC/C=C/CC(C1=O)N(C)C(=O)CN(C)C(=O)C(C(C)CC)NC3=O.

What is the InChIKey of (1S,7S,11R,13S,19S,22S,26S,29S,35S,37Z,47E)-29-[(2S)-butan-2-yl]-19-cyclopentyl-7-[2-(3,4-dichlorocyclohexyl)ethyl]-11-ethoxy-N,N,3,3',3',15,18,21,25,31,34-undecamethyl-2,5,8,14,17,20,24,27,30,33,54-undecaoxospiro[3,6,9,15,18,21,25,28,31,34,41-undecazapentacyclo[24.15.10.243,46.135,41.09,13]tetrapentaconta-37,47-diene-16,1'-cyclobutane]-22-carboxamide?

The InChIKey is XXFMGNJVQLWXRW-JQPGZNQJSA-N. The full InChI is InChI=1S/C77H122Cl2N12O13/c1-15-48(3)65-73(101)84(9)45-64(94)86(11)58-29-21-18-24-38-90(72(58)100)60-40-51-32-30-49(31-33-51)25-19-17-20-28-57(67(95)81-65)85(10)63(93)42-59(69(97)82(6)7)87(12)74(102)66(52-26-22-23-27-52)88(13)75(103)77(46-76(4,5)47-77)89(14)71(99)61-41-53(104-16-2)43-91(61)68(96)56(80-62(92)44-83(8)70(60)98)37-35-50-34-36-54(78)55(79)39-50/h18-19,21,25,48-61,65-66H,15-17,20,22-24,26-47H2,1-14H3,(H,80,92)(H,81,95)/b21-18-,25-19+.

What are the key properties of (1S,7S,11R,13S,19S,22S,26S,29S,35S,37Z,47E)-29-[(2S)-butan-2-yl]-19-cyclopentyl-7-[2-(3,4-dichlorocyclohexyl)ethyl]-11-ethoxy-N,N,3,3',3',15,18,21,25,31,34-undecamethyl-2,5,8,14,17,20,24,27,30,33,54-undecaoxospiro[3,6,9,15,18,21,25,28,31,34,41-undecazapentacyclo[24.15.10.243,46.135,41.09,13]tetrapentaconta-37,47-diene-16,1'-cyclobutane]-22-carboxamide?

(1S,7S,11R,13S,19S,22S,26S,29S,35S,37Z,47E)-29-[(2S)-butan-2-yl]-19-cyclopentyl-7-[2-(3,4-dichlorocyclohexyl)ethyl]-11-ethoxy-N,N,3,3',3',15,18,21,25,31,34-undecamethyl-2,5,8,14,17,20,24,27,30,33,54-undecaoxospiro[3,6,9,15,18,21,25,28,31,34,41-undecazapentacyclo[24.15.10.243,46.135,41.09,13]tetrapentaconta-37,47-diene-16,1'-cyclobutane]-22-carboxamide has a molecular weight of 1494.80 g/mol, XLogP of 6.21, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,7S,11R,13S,19S,22S,26S,29S,35S,37Z,47E)-29-[(2S)-butan-2-yl]-19-cyclopentyl-7-[2-(3,4-dichlorocyclohexyl)ethyl]-11-ethoxy-N,N,3,3',3',15,18,21,25,31,34-undecamethyl-2,5,8,14,17,20,24,27,30,33,54-undecaoxospiro[3,6,9,15,18,21,25,28,31,34,41-undecazapentacyclo[24.15.10.243,46.135,41.09,13]tetrapentaconta-37,47-diene-16,1'-cyclobutane]-22-carboxamide is sourced from PubChem (CID 177259276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).