(2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-8-[2-(3,4-dichlorocyclohexyl)ethyl]-20-(2,2-dimethylpropyl)-12-ethoxy-N,N,3',3',4,19,22,26,32,35-decamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-27-propylspiro[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

C75H124Cl2N12O13 — CID 177259599

About (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-8-[2-(3,4-dichlorocyclohexyl)ethyl]-20-(2,2-dimethylpropyl)-12-ethoxy-N,N,3',3',4,19,22,26,32,35-decamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-27-propylspiro[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]-20-(2,2-dimethylpropyl)-12-ethoxy-N,N,3',3',4,19,22,26,32,35-decamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-27-propylspiro[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 177259599) has the molecular formula C75H124Cl2N12O13 and a molecular weight of 1472.79 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]-20-(2,2-dimethylpropyl)-12-ethoxy-N,N,3',3',4,19,22,26,32,35-decamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-27-propylspiro[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]-20-(2,2-dimethylpropyl)-12-ethoxy-N,N,3',3',4,19,22,26,32,35-decamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-27-propylspiro[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: 177259599
• Molecular Formula: C75H124Cl2N12O13
• Molecular Weight: 1472.79 g/mol
• Exact Mass: 1470.88
• IUPAC Name: (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-8-[2-(3,4-dichlorocyclohexyl)ethyl]-20-(2,2-dimethylpropyl)-12-ethoxy-N,N,3',3',4,19,22,26,32,35-decamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-27-propylspiro[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: CCC[C@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N(C)CC(=O)N(C)[C@H]2C/C=C\CCN(C2=O)[C@@H](CC2CCC(C)CC2)C(=O)N(C)CC(=O)N[C@@H](CCC2CCC(Cl)C(Cl)C2)C(=O)N2C[C@H](OCC)C[C@H]2C(=O)NC2(CC(C)(C)C2)C(=O)N(C)[C@@H](CC(C)(C)C)C(=O)N(C)[C@H](C(=O)N(C)C)CC(=O)N1C
• InChI: InChI=1S/C75H124Cl2N12O13/c1-19-25-54-64(93)79-63(47(5)20-2)71(100)83(14)43-62(92)85(16)55-26-23-22-24-35-88(70(55)99)58(37-49-29-27-46(4)28-30-49)68(97)82(13)42-60(90)78-53(34-32-48-31-33-51(76)52(77)36-48)66(95)89-41-50(102-21-3)38-56(89)65(94)80-75(44-74(9,10)45-75)72(101)87(18)59(40-73(6,7)8)69(98)86(17)57(67(96)81(11)12)39-61(91)84(54)15/h22-23,46-59,63H,19-21,24-45H2,1-18H3,(H,78,90)(H,79,93)(H,80,94)/b23-22-/t46?,47-,48?,49?,50+,51?,52?,53-,54-,55-,56-,57-,58-,59-,63-/m0/s1
• InChIKey: ATCYZLCNDFLOAI-QGIAXDTOSA-N
• XLogP: 6.19
• TPSA: 279.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1472.79
LogP ≤ 5	6.19
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]-20-(2,2-dimethylpropyl)-12-ethoxy-N,N,3',3',4,19,22,26,32,35-decamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-27-propylspiro[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]-20-(2,2-dimethylpropyl)-12-ethoxy-N,N,3',3',4,19,22,26,32,35-decamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-27-propylspiro[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 177259599) is (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-8-[2-(3,4-dichlorocyclohexyl)ethyl]-20-(2,2-dimethylpropyl)-12-ethoxy-N,N,3',3',4,19,22,26,32,35-decamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-27-propylspiro[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]-20-(2,2-dimethylpropyl)-12-ethoxy-N,N,3',3',4,19,22,26,32,35-decamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-27-propylspiro[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]-20-(2,2-dimethylpropyl)-12-ethoxy-N,N,3',3',4,19,22,26,32,35-decamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-27-propylspiro[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 CCC[C@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N(C)CC(=O)N(C)[C@H]2C/C=C\CCN(C2=O)[C@@H](CC2CCC(C)CC2)C(=O)N(C)CC(=O)N[C@@H](CCC2CCC(Cl)C(Cl)C2)C(=O)N2C[C@H](OCC)C[C@H]2C(=O)NC2(CC(C)(C)C2)C(=O)N(C)[C@@H](CC(C)(C)C)C(=O)N(C)[C@H](C(=O)N(C)C)CC(=O)N1C.

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]-20-(2,2-dimethylpropyl)-12-ethoxy-N,N,3',3',4,19,22,26,32,35-decamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-27-propylspiro[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 ATCYZLCNDFLOAI-QGIAXDTOSA-N. The full InChI is InChI=1S/C75H124Cl2N12O13/c1-19-25-54-64(93)79-63(47(5)20-2)71(100)83(14)43-62(92)85(16)55-26-23-22-24-35-88(70(55)99)58(37-49-29-27-46(4)28-30-49)68(97)82(13)42-60(90)78-53(34-32-48-31-33-51(76)52(77)36-48)66(95)89-41-50(102-21-3)38-56(89)65(94)80-75(44-74(9,10)45-75)72(101)87(18)59(40-73(6,7)8)69(98)86(17)57(67(96)81(11)12)39-61(91)84(54)15/h22-23,46-59,63H,19-21,24-45H2,1-18H3,(H,78,90)(H,79,93)(H,80,94)/b23-22-/t46?,47-,48?,49?,50+,51?,52?,53-,54-,55-,56-,57-,58-,59-,63-/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]-20-(2,2-dimethylpropyl)-12-ethoxy-N,N,3',3',4,19,22,26,32,35-decamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-27-propylspiro[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]-20-(2,2-dimethylpropyl)-12-ethoxy-N,N,3',3',4,19,22,26,32,35-decamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-27-propylspiro[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 1472.79 g/mol, XLogP of 6.19, 13 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]-20-(2,2-dimethylpropyl)-12-ethoxy-N,N,3',3',4,19,22,26,32,35-decamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-27-propylspiro[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 177259599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).