(2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-27-(cyclobutylmethyl)-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

C78H122F6N12O14 — CID 177257614

About (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-27-(cyclobutylmethyl)-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-(cyclobutylmethyl)-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 177257614) has the molecular formula C78H122F6N12O14 and a molecular weight of 1565.89 g/mol. Its IUPAC name is (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-27-(cyclobutylmethyl)-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-(cyclobutylmethyl)-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: 177257614
• Molecular Formula: C78H122F6N12O14
• Molecular Weight: 1565.89 g/mol
• Exact Mass: 1564.91
• IUPAC Name: (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-27-(cyclobutylmethyl)-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: CCO[C@@H]1C[C@H]2C(=O)NC3(CCC3)C(=O)N(C)[C@@H](C3CCCC3)C(=O)N(C)[C@H](C(=O)N(C)CC)CC(=O)N(C)[C@@H](CC3CCC3)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/C78H122F6N12O14/c1-13-47(4)65-73(106)90(7)46-64(99)91(8)56-27-17-16-20-38-95(72(56)105)60(40-49-28-32-52(33-29-49)77(79,80)81)71(104)89(6)45-62(97)85-55(35-31-50-30-34-54(78(82,83)84)61(41-50)109-12)69(102)96-44-53(110-15-3)42-58(96)68(101)87-76(36-22-37-76)75(108)94(11)66(51-25-18-19-26-51)74(107)93(10)59(70(103)88(5)14-2)43-63(98)92(9)57(67(100)86-65)39-48-23-21-24-48/h16-17,47-61,65-66H,13-15,18-46H2,1-12H3,(H,85,97)(H,86,100)(H,87,101)/b17-16-/t47-,49?,50?,52?,53+,54?,55-,56-,57-,58-,59-,60-,61?,65-,66-/m0/s1
• InChIKey: CAPKUWDVBGMFFU-FILZUXJGSA-N
• XLogP: 6.61
• TPSA: 288.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1565.89
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-(cyclobutylmethyl)-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-(cyclobutylmethyl)-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 177257614) is (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-27-(cyclobutylmethyl)-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-(cyclobutylmethyl)-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-(cyclobutylmethyl)-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 CCO[C@@H]1C[C@H]2C(=O)NC3(CCC3)C(=O)N(C)[C@@H](C3CCCC3)C(=O)N(C)[C@H](C(=O)N(C)CC)CC(=O)N(C)[C@@H](CC3CCC3)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]-27-(cyclobutylmethyl)-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 CAPKUWDVBGMFFU-FILZUXJGSA-N. The full InChI is InChI=1S/C78H122F6N12O14/c1-13-47(4)65-73(106)90(7)46-64(99)91(8)56-27-17-16-20-38-95(72(56)105)60(40-49-28-32-52(33-29-49)77(79,80)81)71(104)89(6)45-62(97)85-55(35-31-50-30-34-54(78(82,83)84)61(41-50)109-12)69(102)96-44-53(110-15-3)42-58(96)68(101)87-76(36-22-37-76)75(108)94(11)66(51-25-18-19-26-51)74(107)93(10)59(70(103)88(5)14-2)43-63(98)92(9)57(67(100)86-65)39-48-23-21-24-48/h16-17,47-61,65-66H,13-15,18-46H2,1-12H3,(H,85,97)(H,86,100)(H,87,101)/b17-16-/t47-,49?,50?,52?,53+,54?,55-,56-,57-,58-,59-,60-,61?,65-,66-/m0/s1.

What are the key properties of (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-27-(cyclobutylmethyl)-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-(cyclobutylmethyl)-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 1565.89 g/mol, XLogP of 6.61, 15 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-(cyclobutylmethyl)-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 177257614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).