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

C76H122Cl2F2N12O13 — CID 177259485

About (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-32-cyclopropyl-8-[2-(3,4-dichlorocyclohexyl)ethyl]-2-[(4,4-difluorocyclohexyl)methyl]-12-ethoxy-N,N,3',3',4,19,22,26,35-nonamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-20-pentan-3-yl-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]-32-cyclopropyl-8-[2-(3,4-dichlorocyclohexyl)ethyl]-2-[(4,4-difluorocyclohexyl)methyl]-12-ethoxy-N,N,3',3',4,19,22,26,35-nonamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-20-pentan-3-yl-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 177259485) has the molecular formula C76H122Cl2F2N12O13 and a molecular weight of 1520.78 g/mol. Its IUPAC name is (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-32-cyclopropyl-8-[2-(3,4-dichlorocyclohexyl)ethyl]-2-[(4,4-difluorocyclohexyl)methyl]-12-ethoxy-N,N,3',3',4,19,22,26,35-nonamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-20-pentan-3-yl-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]-32-cyclopropyl-8-[2-(3,4-dichlorocyclohexyl)ethyl]-2-[(4,4-difluorocyclohexyl)methyl]-12-ethoxy-N,N,3',3',4,19,22,26,35-nonamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-20-pentan-3-yl-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: 177259485
• Molecular Formula: C76H122Cl2F2N12O13
• Molecular Weight: 1520.78 g/mol
• Exact Mass: 1518.86
• IUPAC Name: (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-32-cyclopropyl-8-[2-(3,4-dichlorocyclohexyl)ethyl]-2-[(4,4-difluorocyclohexyl)methyl]-12-ethoxy-N,N,3',3',4,19,22,26,35-nonamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-20-pentan-3-yl-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(C2CC2)CC(=O)N(C)[C@H]2C/C=C\CCN(C2=O)[C@@H](CC2CCC(F)(F)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](C(CC)CC)C(=O)N(C)[C@H](C(=O)N(C)C)CC(=O)N1C
• InChI: InChI=1S/C76H122Cl2F2N12O13/c1-16-24-55-65(96)82-63(46(6)17-2)71(102)91(50-28-29-50)43-62(95)87(13)56-25-22-21-23-36-90(70(56)101)59(38-48-32-34-76(79,80)35-33-48)69(100)85(11)42-60(93)81-54(31-27-47-26-30-52(77)53(78)37-47)67(98)92-41-51(105-20-5)39-57(92)66(97)83-75(44-74(7,8)45-75)73(104)89(15)64(49(18-3)19-4)72(103)88(14)58(68(99)84(9)10)40-61(94)86(55)12/h21-22,46-59,63-64H,16-20,23-45H2,1-15H3,(H,81,93)(H,82,96)(H,83,97)/b22-21-/t46-,47?,51+,52?,53?,54-,55-,56-,57-,58-,59-,63-,64-/m0/s1
• InChIKey: OONCIWVOKFFOIK-HTHRFPJGSA-N
• XLogP: 6.73
• TPSA: 279.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1520.78
LogP ≤ 5	6.73
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]-32-cyclopropyl-8-[2-(3,4-dichlorocyclohexyl)ethyl]-2-[(4,4-difluorocyclohexyl)methyl]-12-ethoxy-N,N,3',3',4,19,22,26,35-nonamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-20-pentan-3-yl-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]-32-cyclopropyl-8-[2-(3,4-dichlorocyclohexyl)ethyl]-2-[(4,4-difluorocyclohexyl)methyl]-12-ethoxy-N,N,3',3',4,19,22,26,35-nonamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-20-pentan-3-yl-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 177259485) is (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-32-cyclopropyl-8-[2-(3,4-dichlorocyclohexyl)ethyl]-2-[(4,4-difluorocyclohexyl)methyl]-12-ethoxy-N,N,3',3',4,19,22,26,35-nonamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-20-pentan-3-yl-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]-32-cyclopropyl-8-[2-(3,4-dichlorocyclohexyl)ethyl]-2-[(4,4-difluorocyclohexyl)methyl]-12-ethoxy-N,N,3',3',4,19,22,26,35-nonamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-20-pentan-3-yl-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]-32-cyclopropyl-8-[2-(3,4-dichlorocyclohexyl)ethyl]-2-[(4,4-difluorocyclohexyl)methyl]-12-ethoxy-N,N,3',3',4,19,22,26,35-nonamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-20-pentan-3-yl-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(C2CC2)CC(=O)N(C)[C@H]2C/C=C\CCN(C2=O)[C@@H](CC2CCC(F)(F)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](C(CC)CC)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]-32-cyclopropyl-8-[2-(3,4-dichlorocyclohexyl)ethyl]-2-[(4,4-difluorocyclohexyl)methyl]-12-ethoxy-N,N,3',3',4,19,22,26,35-nonamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-20-pentan-3-yl-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 OONCIWVOKFFOIK-HTHRFPJGSA-N. The full InChI is InChI=1S/C76H122Cl2F2N12O13/c1-16-24-55-65(96)82-63(46(6)17-2)71(102)91(50-28-29-50)43-62(95)87(13)56-25-22-21-23-36-90(70(56)101)59(38-48-32-34-76(79,80)35-33-48)69(100)85(11)42-60(93)81-54(31-27-47-26-30-52(77)53(78)37-47)67(98)92-41-51(105-20-5)39-57(92)66(97)83-75(44-74(7,8)45-75)73(104)89(15)64(49(18-3)19-4)72(103)88(14)58(68(99)84(9)10)40-61(94)86(55)12/h21-22,46-59,63-64H,16-20,23-45H2,1-15H3,(H,81,93)(H,82,96)(H,83,97)/b22-21-/t46-,47?,51+,52?,53?,54-,55-,56-,57-,58-,59-,63-,64-/m0/s1.

What are the key properties of (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-32-cyclopropyl-8-[2-(3,4-dichlorocyclohexyl)ethyl]-2-[(4,4-difluorocyclohexyl)methyl]-12-ethoxy-N,N,3',3',4,19,22,26,35-nonamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-20-pentan-3-yl-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]-32-cyclopropyl-8-[2-(3,4-dichlorocyclohexyl)ethyl]-2-[(4,4-difluorocyclohexyl)methyl]-12-ethoxy-N,N,3',3',4,19,22,26,35-nonamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-20-pentan-3-yl-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 1520.78 g/mol, XLogP of 6.73, 16 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]-32-cyclopropyl-8-[2-(3,4-dichlorocyclohexyl)ethyl]-2-[(4,4-difluorocyclohexyl)methyl]-12-ethoxy-N,N,3',3',4,19,22,26,35-nonamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-20-pentan-3-yl-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 177259485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).