(2S,8S,12S,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-32-cyclopropyl-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,4,12,16,19,22,26,35-nonamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-27-(propoxymethyl)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

C78H125F3N12O14 — CID 177259438

About (2S,8S,12S,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-32-cyclopropyl-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,4,12,16,19,22,26,35-nonamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-27-(propoxymethyl)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,12S,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-32-cyclopropyl-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,4,12,16,19,22,26,35-nonamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-27-(propoxymethyl)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 177259438) has the molecular formula C78H125F3N12O14 and a molecular weight of 1511.92 g/mol. Its IUPAC name is (2S,8S,12S,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-32-cyclopropyl-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,4,12,16,19,22,26,35-nonamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-27-(propoxymethyl)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,12S,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-32-cyclopropyl-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,4,12,16,19,22,26,35-nonamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-27-(propoxymethyl)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: 177259438
• Molecular Formula: C78H125F3N12O14
• Molecular Weight: 1511.92 g/mol
• Exact Mass: 1510.94
• IUPAC Name: (2S,8S,12S,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-32-cyclopropyl-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,4,12,16,19,22,26,35-nonamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-27-(propoxymethyl)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: CCCOC[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(C)CC2)C(=O)N(C)CC(=O)N[C@@H](CCC2CCC(C(F)(F)F)C(OC)C2)C(=O)N2C[C@@H](C)C[C@H]2C(=O)N(C)C2(CCC2)C(=O)N(C)[C@@H](C2CCCC2)C(=O)N(C)[C@H](C(=O)N(C)C)CC(=O)N1C
• InChI: InChI=1S/C78H125F3N12O14/c1-15-39-107-47-61-68(97)83-66(50(5)16-2)74(103)92(54-32-33-54)46-65(96)86(9)57-25-18-17-21-38-91(73(57)102)60(41-51-28-26-48(3)27-29-51)71(100)85(8)45-63(94)82-56(35-31-52-30-34-55(78(79,80)81)62(42-52)106-14)69(98)93-44-49(4)40-59(93)72(101)90(13)77(36-22-37-77)76(105)89(12)67(53-23-19-20-24-53)75(104)88(11)58(70(99)84(6)7)43-64(95)87(61)10/h17-18,48-62,66-67H,15-16,19-47H2,1-14H3,(H,82,94)(H,83,97)/b18-17-/t48?,49-,50-,51?,52?,55?,56-,57-,58-,59-,60-,61-,62?,66-,67-/m0/s1
• InChIKey: JABQVHVRDXMHLX-LNMINUMDSA-N
• XLogP: 6.02
• TPSA: 279.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1511.92
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,8S,12S,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-32-cyclopropyl-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,4,12,16,19,22,26,35-nonamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-27-(propoxymethyl)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,12S,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-32-cyclopropyl-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,4,12,16,19,22,26,35-nonamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-27-(propoxymethyl)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 177259438) is (2S,8S,12S,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-32-cyclopropyl-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,4,12,16,19,22,26,35-nonamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-27-(propoxymethyl)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,12S,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-32-cyclopropyl-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,4,12,16,19,22,26,35-nonamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-27-(propoxymethyl)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,12S,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-32-cyclopropyl-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,4,12,16,19,22,26,35-nonamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-27-(propoxymethyl)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 CCCOC[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(C)CC2)C(=O)N(C)CC(=O)N[C@@H](CCC2CCC(C(F)(F)F)C(OC)C2)C(=O)N2C[C@@H](C)C[C@H]2C(=O)N(C)C2(CCC2)C(=O)N(C)[C@@H](C2CCCC2)C(=O)N(C)[C@H](C(=O)N(C)C)CC(=O)N1C.

What is the InChIKey of (2S,8S,12S,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-32-cyclopropyl-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,4,12,16,19,22,26,35-nonamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-27-(propoxymethyl)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 JABQVHVRDXMHLX-LNMINUMDSA-N. The full InChI is InChI=1S/C78H125F3N12O14/c1-15-39-107-47-61-68(97)83-66(50(5)16-2)74(103)92(54-32-33-54)46-65(96)86(9)57-25-18-17-21-38-91(73(57)102)60(41-51-28-26-48(3)27-29-51)71(100)85(8)45-63(94)82-56(35-31-52-30-34-55(78(79,80)81)62(42-52)106-14)69(98)93-44-49(4)40-59(93)72(101)90(13)77(36-22-37-77)76(105)89(12)67(53-23-19-20-24-53)75(104)88(11)58(70(99)84(6)7)43-64(95)87(61)10/h17-18,48-62,66-67H,15-16,19-47H2,1-14H3,(H,82,94)(H,83,97)/b18-17-/t48?,49-,50-,51?,52?,55?,56-,57-,58-,59-,60-,61-,62?,66-,67-/m0/s1.

What are the key properties of (2S,8S,12S,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-32-cyclopropyl-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,4,12,16,19,22,26,35-nonamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-27-(propoxymethyl)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,12S,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-32-cyclopropyl-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,4,12,16,19,22,26,35-nonamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-27-(propoxymethyl)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 1511.92 g/mol, XLogP of 6.02, 15 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,8S,12S,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-32-cyclopropyl-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,4,12,16,19,22,26,35-nonamethyl-2-[(4-methylcyclohexyl)methyl]-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-27-(propoxymethyl)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 177259438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).