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

C77H122F6N12O14 — CID 177259093

About (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-27-butyl-20-cyclopentyl-12-ethoxy-N-ethyl-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,4,19,22,26,32,35-heptamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-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]-27-butyl-20-cyclopentyl-12-ethoxy-N-ethyl-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,4,19,22,26,32,35-heptamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-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 177259093) has the molecular formula C77H122F6N12O14 and a molecular weight of 1553.88 g/mol. Its IUPAC name is (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-27-butyl-20-cyclopentyl-12-ethoxy-N-ethyl-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,4,19,22,26,32,35-heptamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-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]-27-butyl-20-cyclopentyl-12-ethoxy-N-ethyl-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,4,19,22,26,32,35-heptamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-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: 177259093
• Molecular Formula: C77H122F6N12O14
• Molecular Weight: 1553.88 g/mol
• Exact Mass: 1552.91
• IUPAC Name: (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-27-butyl-20-cyclopentyl-12-ethoxy-N-ethyl-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,4,19,22,26,32,35-heptamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-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: CCCC[C@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N(C)CC(=O)N(C)[C@H]2C/C=C\CCN(C2=O)[C@@H](CC2CCC(C(F)(F)F)CC2)C(=O)N(C)CC(=O)N[C@@H](CCC2CCC(C(F)(F)F)C(OC)C2)C(=O)N2C[C@H](OCC)C[C@H]2C(=O)NC2(CCC2)C(=O)N(C)[C@@H](C2CCCC2)C(=O)N(C)[C@H](C(=O)N(C)CC)CC(=O)N1C
• InChI: InChI=1S/C77H122F6N12O14/c1-14-18-27-55-66(99)85-64(47(5)15-2)72(105)89(8)46-63(98)91(10)56-28-20-19-23-39-94(71(56)104)59(40-48-29-33-51(34-30-48)76(78,79)80)70(103)88(7)45-61(96)84-54(36-32-49-31-35-53(77(81,82)83)60(41-49)108-13)68(101)95-44-52(109-17-4)42-57(95)67(100)86-75(37-24-38-75)74(107)93(12)65(50-25-21-22-26-50)73(106)92(11)58(43-62(97)90(55)9)69(102)87(6)16-3/h19-20,47-60,64-65H,14-18,21-46H2,1-13H3,(H,84,96)(H,85,99)(H,86,100)/b20-19-/t47-,48?,49?,51?,52+,53?,54-,55-,56-,57-,58-,59-,60?,64-,65-/m0/s1
• InChIKey: VCKUNSRJJCBSPW-PWDMVSQVSA-N
• XLogP: 6.61
• TPSA: 288.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1553.88
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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]-27-butyl-20-cyclopentyl-12-ethoxy-N-ethyl-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,4,19,22,26,32,35-heptamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-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]-27-butyl-20-cyclopentyl-12-ethoxy-N-ethyl-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,4,19,22,26,32,35-heptamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-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 177259093) is (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-27-butyl-20-cyclopentyl-12-ethoxy-N-ethyl-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,4,19,22,26,32,35-heptamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-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]-27-butyl-20-cyclopentyl-12-ethoxy-N-ethyl-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,4,19,22,26,32,35-heptamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-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]-27-butyl-20-cyclopentyl-12-ethoxy-N-ethyl-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,4,19,22,26,32,35-heptamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-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 CCCC[C@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N(C)CC(=O)N(C)[C@H]2C/C=C\CCN(C2=O)[C@@H](CC2CCC(C(F)(F)F)CC2)C(=O)N(C)CC(=O)N[C@@H](CCC2CCC(C(F)(F)F)C(OC)C2)C(=O)N2C[C@H](OCC)C[C@H]2C(=O)NC2(CCC2)C(=O)N(C)[C@@H](C2CCCC2)C(=O)N(C)[C@H](C(=O)N(C)CC)CC(=O)N1C.

What is the InChIKey of (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-27-butyl-20-cyclopentyl-12-ethoxy-N-ethyl-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,4,19,22,26,32,35-heptamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-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 VCKUNSRJJCBSPW-PWDMVSQVSA-N. The full InChI is InChI=1S/C77H122F6N12O14/c1-14-18-27-55-66(99)85-64(47(5)15-2)72(105)89(8)46-63(98)91(10)56-28-20-19-23-39-94(71(56)104)59(40-48-29-33-51(34-30-48)76(78,79)80)70(103)88(7)45-61(96)84-54(36-32-49-31-35-53(77(81,82)83)60(41-49)108-13)68(101)95-44-52(109-17-4)42-57(95)67(100)86-75(37-24-38-75)74(107)93(12)65(50-25-21-22-26-50)73(106)92(11)58(43-62(97)90(55)9)69(102)87(6)16-3/h19-20,47-60,64-65H,14-18,21-46H2,1-13H3,(H,84,96)(H,85,99)(H,86,100)/b20-19-/t47-,48?,49?,51?,52+,53?,54-,55-,56-,57-,58-,59-,60?,64-,65-/m0/s1.

What are the key properties of (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-27-butyl-20-cyclopentyl-12-ethoxy-N-ethyl-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,4,19,22,26,32,35-heptamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-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]-27-butyl-20-cyclopentyl-12-ethoxy-N-ethyl-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,4,19,22,26,32,35-heptamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-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 1553.88 g/mol, XLogP of 6.61, 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]-27-butyl-20-cyclopentyl-12-ethoxy-N-ethyl-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,4,19,22,26,32,35-heptamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-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 177259093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).