(2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-N,N,3',3',4,19,22,26,32,35-decamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-20-pentan-3-yl-27-propan-2-yl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[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

C76H120F8N12O13 — CID 177258841

About (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-N,N,3',3',4,19,22,26,32,35-decamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-20-pentan-3-yl-27-propan-2-yl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[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-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-N,N,3',3',4,19,22,26,32,35-decamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-20-pentan-3-yl-27-propan-2-yl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[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 177258841) has the molecular formula C76H120F8N12O13 and a molecular weight of 1561.85 g/mol. Its IUPAC name is (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-N,N,3',3',4,19,22,26,32,35-decamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-20-pentan-3-yl-27-propan-2-yl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[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-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-N,N,3',3',4,19,22,26,32,35-decamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-20-pentan-3-yl-27-propan-2-yl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[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: 177258841
• Molecular Formula: C76H120F8N12O13
• Molecular Weight: 1561.85 g/mol
• Exact Mass: 1560.90
• IUPAC Name: (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-N,N,3',3',4,19,22,26,32,35-decamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-20-pentan-3-yl-27-propan-2-yl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[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](C(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(F)(F)F)CC3)C(=O)N(C)CC(=O)N[C@@H](CCC3CC(F)C(C(F)(F)F)C(F)C3)C(=O)N2C1
• InChI: InChI=1S/C76H120F8N12O13/c1-18-44(7)61-70(106)90(13)40-59(99)91(14)53-25-23-22-24-32-95(69(53)105)56(35-45-26-29-48(30-27-45)75(79,80)81)68(104)89(12)39-57(97)85-52(31-28-46-33-50(77)60(51(78)34-46)76(82,83)84)66(102)96-38-49(109-21-4)36-54(96)64(100)87-74(41-73(8,9)42-74)72(108)94(17)63(47(19-2)20-3)71(107)92(15)55(67(103)88(10)11)37-58(98)93(16)62(43(5)6)65(101)86-61/h22-23,43-56,60-63H,18-21,24-42H2,1-17H3,(H,85,97)(H,86,101)(H,87,100)/b23-22-/t44-,45?,46?,48?,49+,50?,51?,52-,53-,54-,55-,56-,60?,61-,62-,63-/m0/s1
• InChIKey: AMQOOBTWDZYACI-RVTRPDKXSA-N
• XLogP: 6.84
• TPSA: 279.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1561.85
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'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-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-N,N,3',3',4,19,22,26,32,35-decamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-20-pentan-3-yl-27-propan-2-yl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[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-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-N,N,3',3',4,19,22,26,32,35-decamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-20-pentan-3-yl-27-propan-2-yl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[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 177258841) is (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-N,N,3',3',4,19,22,26,32,35-decamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-20-pentan-3-yl-27-propan-2-yl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[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-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-N,N,3',3',4,19,22,26,32,35-decamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-20-pentan-3-yl-27-propan-2-yl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[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-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-N,N,3',3',4,19,22,26,32,35-decamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-20-pentan-3-yl-27-propan-2-yl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[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](C(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(F)(F)F)CC3)C(=O)N(C)CC(=O)N[C@@H](CCC3CC(F)C(C(F)(F)F)C(F)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-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-N,N,3',3',4,19,22,26,32,35-decamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-20-pentan-3-yl-27-propan-2-yl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[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 AMQOOBTWDZYACI-RVTRPDKXSA-N. The full InChI is InChI=1S/C76H120F8N12O13/c1-18-44(7)61-70(106)90(13)40-59(99)91(14)53-25-23-22-24-32-95(69(53)105)56(35-45-26-29-48(30-27-45)75(79,80)81)68(104)89(12)39-57(97)85-52(31-28-46-33-50(77)60(51(78)34-46)76(82,83)84)66(102)96-38-49(109-21-4)36-54(96)64(100)87-74(41-73(8,9)42-74)72(108)94(17)63(47(19-2)20-3)71(107)92(15)55(67(103)88(10)11)37-58(98)93(16)62(43(5)6)65(101)86-61/h22-23,43-56,60-63H,18-21,24-42H2,1-17H3,(H,85,97)(H,86,101)(H,87,100)/b23-22-/t44-,45?,46?,48?,49+,50?,51?,52-,53-,54-,55-,56-,60?,61-,62-,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-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-N,N,3',3',4,19,22,26,32,35-decamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-20-pentan-3-yl-27-propan-2-yl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[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-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-N,N,3',3',4,19,22,26,32,35-decamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-20-pentan-3-yl-27-propan-2-yl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[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 1561.85 g/mol, XLogP of 6.84, 14 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-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-N,N,3',3',4,19,22,26,32,35-decamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-20-pentan-3-yl-27-propan-2-yl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[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 177258841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).