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

C79H123F5N12O13 — CID 177257487

About (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-N,N,3',3',4,19,22,26,35-nonamethyl-2-[(4-methylcyclohexyl)methyl]-27-(2-methylpropyl)-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-32-prop-2-ynylspiro[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]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-N,N,3',3',4,19,22,26,35-nonamethyl-2-[(4-methylcyclohexyl)methyl]-27-(2-methylpropyl)-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-32-prop-2-ynylspiro[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 177257487) has the molecular formula C79H123F5N12O13 and a molecular weight of 1543.91 g/mol. Its IUPAC name is (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-N,N,3',3',4,19,22,26,35-nonamethyl-2-[(4-methylcyclohexyl)methyl]-27-(2-methylpropyl)-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-32-prop-2-ynylspiro[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]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-N,N,3',3',4,19,22,26,35-nonamethyl-2-[(4-methylcyclohexyl)methyl]-27-(2-methylpropyl)-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-32-prop-2-ynylspiro[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: 177257487
• Molecular Formula: C79H123F5N12O13
• Molecular Weight: 1543.91 g/mol
• Exact Mass: 1542.93
• IUPAC Name: (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-N,N,3',3',4,19,22,26,35-nonamethyl-2-[(4-methylcyclohexyl)methyl]-27-(2-methylpropyl)-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-32-prop-2-ynylspiro[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: C#CCN1CC(=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](CCC2CC(F)C(C(F)(F)F)C(F)C2)C(=O)N2C[C@H](OCC)C[C@H]2C(=O)NC2(CC(C)(C)C2)C(=O)N(C)[C@@H](C2CCCC2)C(=O)N(C)[C@H](C(=O)N(C)C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C1=O
• InChI: InChI=1S/C79H123F5N12O13/c1-17-34-94-44-64(99)90(13)57-27-21-20-24-35-95(73(57)105)61(39-50-30-28-48(6)29-31-50)72(104)89(12)43-62(97)85-56(33-32-51-37-54(80)65(55(81)38-51)79(82,83)84)70(102)96-42-53(109-19-3)40-59(96)69(101)87-78(45-77(8,9)46-78)76(108)93(16)67(52-25-22-23-26-52)75(107)92(15)60(71(103)88(10)11)41-63(98)91(14)58(36-47(4)5)68(100)86-66(74(94)106)49(7)18-2/h1,20-21,47-61,65-67H,18-19,22-46H2,2-16H3,(H,85,97)(H,86,100)(H,87,101)/b21-20-/t48?,49-,50?,51?,53+,54?,55?,56-,57-,58-,59-,60-,61-,65?,66-,67-/m0/s1
• InChIKey: RNKGRHWWCPHDMT-QLFACYFUSA-N
• XLogP: 6.45
• 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	1543.91
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', '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]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-N,N,3',3',4,19,22,26,35-nonamethyl-2-[(4-methylcyclohexyl)methyl]-27-(2-methylpropyl)-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-32-prop-2-ynylspiro[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]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-N,N,3',3',4,19,22,26,35-nonamethyl-2-[(4-methylcyclohexyl)methyl]-27-(2-methylpropyl)-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-32-prop-2-ynylspiro[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 177257487) is (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-N,N,3',3',4,19,22,26,35-nonamethyl-2-[(4-methylcyclohexyl)methyl]-27-(2-methylpropyl)-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-32-prop-2-ynylspiro[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]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-N,N,3',3',4,19,22,26,35-nonamethyl-2-[(4-methylcyclohexyl)methyl]-27-(2-methylpropyl)-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-32-prop-2-ynylspiro[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]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-N,N,3',3',4,19,22,26,35-nonamethyl-2-[(4-methylcyclohexyl)methyl]-27-(2-methylpropyl)-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-32-prop-2-ynylspiro[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 C#CCN1CC(=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](CCC2CC(F)C(C(F)(F)F)C(F)C2)C(=O)N2C[C@H](OCC)C[C@H]2C(=O)NC2(CC(C)(C)C2)C(=O)N(C)[C@@H](C2CCCC2)C(=O)N(C)[C@H](C(=O)N(C)C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C1=O.

What is the InChIKey of (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-N,N,3',3',4,19,22,26,35-nonamethyl-2-[(4-methylcyclohexyl)methyl]-27-(2-methylpropyl)-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-32-prop-2-ynylspiro[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 RNKGRHWWCPHDMT-QLFACYFUSA-N. The full InChI is InChI=1S/C79H123F5N12O13/c1-17-34-94-44-64(99)90(13)57-27-21-20-24-35-95(73(57)105)61(39-50-30-28-48(6)29-31-50)72(104)89(12)43-62(97)85-56(33-32-51-37-54(80)65(55(81)38-51)79(82,83)84)70(102)96-42-53(109-19-3)40-59(96)69(101)87-78(45-77(8,9)46-78)76(108)93(16)67(52-25-22-23-26-52)75(107)92(15)60(71(103)88(10)11)41-63(98)91(14)58(36-47(4)5)68(100)86-66(74(94)106)49(7)18-2/h1,20-21,47-61,65-67H,18-19,22-46H2,2-16H3,(H,85,97)(H,86,100)(H,87,101)/b21-20-/t48?,49-,50?,51?,53+,54?,55?,56-,57-,58-,59-,60-,61-,65?,66-,67-/m0/s1.

What are the key properties of (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-N,N,3',3',4,19,22,26,35-nonamethyl-2-[(4-methylcyclohexyl)methyl]-27-(2-methylpropyl)-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-32-prop-2-ynylspiro[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]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-N,N,3',3',4,19,22,26,35-nonamethyl-2-[(4-methylcyclohexyl)methyl]-27-(2-methylpropyl)-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-32-prop-2-ynylspiro[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 1543.91 g/mol, XLogP of 6.45, 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]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12-ethoxy-N,N,3',3',4,19,22,26,35-nonamethyl-2-[(4-methylcyclohexyl)methyl]-27-(2-methylpropyl)-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-32-prop-2-ynylspiro[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 177257487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).