(2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-8-[2-(3,4-dichlorocyclohexyl)ethyl]-12-ethoxy-N,N,3',3',4,19,22,26,32,35-decamethyl-2-[(4-methylcyclohexyl)methyl]-27-(2-methylpropyl)-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-20-pentan-3-ylspiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracont-38-ene-17,1'-cyclobutane]-23-carboxamide

C76H126Cl2N12O13 — CID 177257864

About (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-8-[2-(3,4-dichlorocyclohexyl)ethyl]-12-ethoxy-N,N,3',3',4,19,22,26,32,35-decamethyl-2-[(4-methylcyclohexyl)methyl]-27-(2-methylpropyl)-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-20-pentan-3-ylspiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracont-38-ene-17,1'-cyclobutane]-23-carboxamide

(2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-8-[2-(3,4-dichlorocyclohexyl)ethyl]-12-ethoxy-N,N,3',3',4,19,22,26,32,35-decamethyl-2-[(4-methylcyclohexyl)methyl]-27-(2-methylpropyl)-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-20-pentan-3-ylspiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracont-38-ene-17,1'-cyclobutane]-23-carboxamide (PubChem CID 177257864) has the molecular formula C76H126Cl2N12O13 and a molecular weight of 1486.82 g/mol. Its IUPAC name is (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-8-[2-(3,4-dichlorocyclohexyl)ethyl]-12-ethoxy-N,N,3',3',4,19,22,26,32,35-decamethyl-2-[(4-methylcyclohexyl)methyl]-27-(2-methylpropyl)-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-20-pentan-3-ylspiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracont-38-ene-17,1'-cyclobutane]-23-carboxamide.

Molecular Properties

• Compound Name: (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-8-[2-(3,4-dichlorocyclohexyl)ethyl]-12-ethoxy-N,N,3',3',4,19,22,26,32,35-decamethyl-2-[(4-methylcyclohexyl)methyl]-27-(2-methylpropyl)-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-20-pentan-3-ylspiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracont-38-ene-17,1'-cyclobutane]-23-carboxamide
• PubChem CID: 177257864
• Molecular Formula: C76H126Cl2N12O13
• Molecular Weight: 1486.82 g/mol
• Exact Mass: 1484.89
• IUPAC Name: (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-8-[2-(3,4-dichlorocyclohexyl)ethyl]-12-ethoxy-N,N,3',3',4,19,22,26,32,35-decamethyl-2-[(4-methylcyclohexyl)methyl]-27-(2-methylpropyl)-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-20-pentan-3-ylspiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracont-38-ene-17,1'-cyclobutane]-23-carboxamide
• SMILES: CCO[C@@H]1C[C@H]2C(=O)NC3(CC(C)(C)C3)C(=O)N(C)[C@@H](C(CC)CC)C(=O)N(C)[C@H](C(=O)N(C)C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N(C)CC(=O)N(C)[C@H]3C/C=C\CCN(C3=O)[C@@H](CC3CCC(C)CC3)C(=O)N(C)CC(=O)N[C@@H](CCC3CCC(Cl)C(Cl)C3)C(=O)N2C1
• InChI: InChI=1S/C76H126Cl2N12O13/c1-19-48(8)64-72(100)84(14)43-63(93)85(15)56-26-24-23-25-35-89(71(56)99)60(38-50-29-27-47(7)28-30-50)70(98)83(13)42-61(91)79-55(34-32-49-31-33-53(77)54(78)37-49)68(96)90-41-52(103-22-4)39-58(90)67(95)81-76(44-75(9,10)45-76)74(102)88(18)65(51(20-2)21-3)73(101)87(17)59(69(97)82(11)12)40-62(92)86(16)57(36-46(5)6)66(94)80-64/h23-24,46-60,64-65H,19-22,25-45H2,1-18H3,(H,79,91)(H,80,94)(H,81,95)/b24-23-/t47?,48-,49?,50?,52+,53?,54?,55-,56-,57-,58-,59-,60-,64-,65-/m0/s1
• InChIKey: WCSBJMICHAXJKT-HDMGRSHZSA-N
• XLogP: 6.44
• TPSA: 279.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1486.82
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-8-[2-(3,4-dichlorocyclohexyl)ethyl]-12-ethoxy-N,N,3',3',4,19,22,26,32,35-decamethyl-2-[(4-methylcyclohexyl)methyl]-27-(2-methylpropyl)-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-20-pentan-3-ylspiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracont-38-ene-17,1'-cyclobutane]-23-carboxamide?

The IUPAC name of (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-8-[2-(3,4-dichlorocyclohexyl)ethyl]-12-ethoxy-N,N,3',3',4,19,22,26,32,35-decamethyl-2-[(4-methylcyclohexyl)methyl]-27-(2-methylpropyl)-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-20-pentan-3-ylspiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracont-38-ene-17,1'-cyclobutane]-23-carboxamide (CID 177257864) is (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-8-[2-(3,4-dichlorocyclohexyl)ethyl]-12-ethoxy-N,N,3',3',4,19,22,26,32,35-decamethyl-2-[(4-methylcyclohexyl)methyl]-27-(2-methylpropyl)-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-20-pentan-3-ylspiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracont-38-ene-17,1'-cyclobutane]-23-carboxamide.

What is the SMILES notation for (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-8-[2-(3,4-dichlorocyclohexyl)ethyl]-12-ethoxy-N,N,3',3',4,19,22,26,32,35-decamethyl-2-[(4-methylcyclohexyl)methyl]-27-(2-methylpropyl)-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-20-pentan-3-ylspiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracont-38-ene-17,1'-cyclobutane]-23-carboxamide?

The canonical SMILES for (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-8-[2-(3,4-dichlorocyclohexyl)ethyl]-12-ethoxy-N,N,3',3',4,19,22,26,32,35-decamethyl-2-[(4-methylcyclohexyl)methyl]-27-(2-methylpropyl)-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-20-pentan-3-ylspiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracont-38-ene-17,1'-cyclobutane]-23-carboxamide is CCO[C@@H]1C[C@H]2C(=O)NC3(CC(C)(C)C3)C(=O)N(C)[C@@H](C(CC)CC)C(=O)N(C)[C@H](C(=O)N(C)C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N(C)CC(=O)N(C)[C@H]3C/C=C\CCN(C3=O)[C@@H](CC3CCC(C)CC3)C(=O)N(C)CC(=O)N[C@@H](CCC3CCC(Cl)C(Cl)C3)C(=O)N2C1.

What is the InChIKey of (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-8-[2-(3,4-dichlorocyclohexyl)ethyl]-12-ethoxy-N,N,3',3',4,19,22,26,32,35-decamethyl-2-[(4-methylcyclohexyl)methyl]-27-(2-methylpropyl)-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-20-pentan-3-ylspiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracont-38-ene-17,1'-cyclobutane]-23-carboxamide?

The InChIKey is WCSBJMICHAXJKT-HDMGRSHZSA-N. The full InChI is InChI=1S/C76H126Cl2N12O13/c1-19-48(8)64-72(100)84(14)43-63(93)85(15)56-26-24-23-25-35-89(71(56)99)60(38-50-29-27-47(7)28-30-50)70(98)83(13)42-61(91)79-55(34-32-49-31-33-53(77)54(78)37-49)68(96)90-41-52(103-22-4)39-58(90)67(95)81-76(44-75(9,10)45-76)74(102)88(18)65(51(20-2)21-3)73(101)87(17)59(69(97)82(11)12)40-62(92)86(16)57(36-46(5)6)66(94)80-64/h23-24,46-60,64-65H,19-22,25-45H2,1-18H3,(H,79,91)(H,80,94)(H,81,95)/b24-23-/t47?,48-,49?,50?,52+,53?,54?,55-,56-,57-,58-,59-,60-,64-,65-/m0/s1.

What are the key properties of (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-8-[2-(3,4-dichlorocyclohexyl)ethyl]-12-ethoxy-N,N,3',3',4,19,22,26,32,35-decamethyl-2-[(4-methylcyclohexyl)methyl]-27-(2-methylpropyl)-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-20-pentan-3-ylspiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracont-38-ene-17,1'-cyclobutane]-23-carboxamide?

(2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-8-[2-(3,4-dichlorocyclohexyl)ethyl]-12-ethoxy-N,N,3',3',4,19,22,26,32,35-decamethyl-2-[(4-methylcyclohexyl)methyl]-27-(2-methylpropyl)-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-20-pentan-3-ylspiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracont-38-ene-17,1'-cyclobutane]-23-carboxamide has a molecular weight of 1486.82 g/mol, XLogP of 6.44, 15 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-8-[2-(3,4-dichlorocyclohexyl)ethyl]-12-ethoxy-N,N,3',3',4,19,22,26,32,35-decamethyl-2-[(4-methylcyclohexyl)methyl]-27-(2-methylpropyl)-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-20-pentan-3-ylspiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracont-38-ene-17,1'-cyclobutane]-23-carboxamide is sourced from PubChem (CID 177257864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).