(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]-27-(methoxymethyl)-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-12-propan-2-yloxyspiro[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

C76H122Cl2F2N12O14 — CID 177257304

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]-27-(methoxymethyl)-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-12-propan-2-yloxyspiro[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]-27-(methoxymethyl)-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-12-propan-2-yloxyspiro[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 177257304) has the molecular formula C76H122Cl2F2N12O14 and a molecular weight of 1536.78 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]-27-(methoxymethyl)-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-12-propan-2-yloxyspiro[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]-27-(methoxymethyl)-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-12-propan-2-yloxyspiro[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: 177257304
• Molecular Formula: C76H122Cl2F2N12O14
• Molecular Weight: 1536.78 g/mol
• Exact Mass: 1534.85
• 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]-27-(methoxymethyl)-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-12-propan-2-yloxyspiro[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(CC)[C@H]1C(=O)N(C)[C@H](C(=O)N(C)C)CC(=O)N(C)[C@@H](COC)C(=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](OC(C)C)C[C@H]2C(=O)NC2(CC(C)(C)C2)C(=O)N1C
• InChI: InChI=1S/C76H122Cl2F2N12O14/c1-17-46(6)63-71(102)91(50-26-27-50)41-62(95)86(12)55-23-21-20-22-34-90(70(55)101)58(36-48-30-32-76(79,80)33-31-48)69(100)85(11)40-60(93)81-54(29-25-47-24-28-52(77)53(78)35-47)67(98)92-39-51(106-45(4)5)37-56(92)66(97)83-75(43-74(7,8)44-75)73(104)89(15)64(49(18-2)19-3)72(103)88(14)57(68(99)84(9)10)38-61(94)87(13)59(42-105-16)65(96)82-63/h20-21,45-59,63-64H,17-19,22-44H2,1-16H3,(H,81,93)(H,82,96)(H,83,97)/b21-20-/t46-,47?,51+,52?,53?,54-,55-,56-,57-,58-,59-,63-,64-/m0/s1
• InChIKey: KTQGONCETCSZLO-CKWUBHJESA-N
• XLogP: 5.96
• TPSA: 288.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1536.78
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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]-27-(methoxymethyl)-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-12-propan-2-yloxyspiro[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]-27-(methoxymethyl)-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-12-propan-2-yloxyspiro[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 177257304) 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]-27-(methoxymethyl)-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-12-propan-2-yloxyspiro[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]-27-(methoxymethyl)-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-12-propan-2-yloxyspiro[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]-27-(methoxymethyl)-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-12-propan-2-yloxyspiro[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(CC)[C@H]1C(=O)N(C)[C@H](C(=O)N(C)C)CC(=O)N(C)[C@@H](COC)C(=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](OC(C)C)C[C@H]2C(=O)NC2(CC(C)(C)C2)C(=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]-27-(methoxymethyl)-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-12-propan-2-yloxyspiro[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 KTQGONCETCSZLO-CKWUBHJESA-N. The full InChI is InChI=1S/C76H122Cl2F2N12O14/c1-17-46(6)63-71(102)91(50-26-27-50)41-62(95)86(12)55-23-21-20-22-34-90(70(55)101)58(36-48-30-32-76(79,80)33-31-48)69(100)85(11)40-60(93)81-54(29-25-47-24-28-52(77)53(78)35-47)67(98)92-39-51(106-45(4)5)37-56(92)66(97)83-75(43-74(7,8)44-75)73(104)89(15)64(49(18-2)19-3)72(103)88(14)57(68(99)84(9)10)38-61(94)87(13)59(42-105-16)65(96)82-63/h20-21,45-59,63-64H,17-19,22-44H2,1-16H3,(H,81,93)(H,82,96)(H,83,97)/b21-20-/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]-27-(methoxymethyl)-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-12-propan-2-yloxyspiro[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]-27-(methoxymethyl)-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-12-propan-2-yloxyspiro[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 1536.78 g/mol, XLogP of 5.96, 16 rotatable bonds, 3 hydrogen bond donors, and 14 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]-27-(methoxymethyl)-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-12-propan-2-yloxyspiro[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 177257304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).