(2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-12-ethoxy-27-(methoxymethyl)-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-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-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

C76H122F6N12O15 — CID 177258400

About (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-12-ethoxy-27-(methoxymethyl)-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-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-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]-12-ethoxy-27-(methoxymethyl)-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-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-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 177258400) has the molecular formula C76H122F6N12O15 and a molecular weight of 1557.87 g/mol. Its IUPAC name is (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-12-ethoxy-27-(methoxymethyl)-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-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-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]-12-ethoxy-27-(methoxymethyl)-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-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-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: 177258400
• Molecular Formula: C76H122F6N12O15
• Molecular Weight: 1557.87 g/mol
• Exact Mass: 1556.91
• IUPAC Name: (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-12-ethoxy-27-(methoxymethyl)-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-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-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](COC)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](CCC3CCC(C(F)(F)F)C(OC)C3)C(=O)N2C1
• InChI: InChI=1S/C76H122F6N12O15/c1-18-45(5)62-70(104)88(11)41-61(97)89(12)53-25-23-22-24-34-93(69(53)103)56(35-46-26-30-49(31-27-46)75(77,78)79)68(102)87(10)40-59(95)83-52(33-29-47-28-32-51(76(80,81)82)58(36-47)108-17)66(100)94-39-50(109-21-4)37-54(94)65(99)85-74(43-73(6,7)44-74)72(106)92(15)63(48(19-2)20-3)71(105)91(14)55(67(101)86(8)9)38-60(96)90(13)57(42-107-16)64(98)84-62/h22-23,45-58,62-63H,18-21,24-44H2,1-17H3,(H,83,95)(H,84,98)(H,85,99)/b23-22-/t45-,46?,47?,49?,50+,51?,52-,53-,54-,55-,56-,57-,58?,62-,63-/m0/s1
• InChIKey: DKWNRUAFZIYDPU-QTYKGTCZSA-N
• XLogP: 5.56
• TPSA: 297.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1557.87
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

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]-12-ethoxy-27-(methoxymethyl)-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-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-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]-12-ethoxy-27-(methoxymethyl)-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-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-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 177258400) is (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-12-ethoxy-27-(methoxymethyl)-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-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-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]-12-ethoxy-27-(methoxymethyl)-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-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-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]-12-ethoxy-27-(methoxymethyl)-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-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-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](COC)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](CCC3CCC(C(F)(F)F)C(OC)C3)C(=O)N2C1.

What is the InChIKey of (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-12-ethoxy-27-(methoxymethyl)-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-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-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 DKWNRUAFZIYDPU-QTYKGTCZSA-N. The full InChI is InChI=1S/C76H122F6N12O15/c1-18-45(5)62-70(104)88(11)41-61(97)89(12)53-25-23-22-24-34-93(69(53)103)56(35-46-26-30-49(31-27-46)75(77,78)79)68(102)87(10)40-59(95)83-52(33-29-47-28-32-51(76(80,81)82)58(36-47)108-17)66(100)94-39-50(109-21-4)37-54(94)65(99)85-74(43-73(6,7)44-74)72(106)92(15)63(48(19-2)20-3)71(105)91(14)55(67(101)86(8)9)38-60(96)90(13)57(42-107-16)64(98)84-62/h22-23,45-58,62-63H,18-21,24-44H2,1-17H3,(H,83,95)(H,84,98)(H,85,99)/b23-22-/t45-,46?,47?,49?,50+,51?,52-,53-,54-,55-,56-,57-,58?,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]-12-ethoxy-27-(methoxymethyl)-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-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-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]-12-ethoxy-27-(methoxymethyl)-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-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-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 1557.87 g/mol, XLogP of 5.56, 16 rotatable bonds, 3 hydrogen bond donors, and 15 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]-12-ethoxy-27-(methoxymethyl)-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-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-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 177258400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).