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

C78H120F6N12O13 — CID 177259457

About (2S,8S,12S,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,3',3',4,12,19,22,26,32,35-decamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-N-propyl-27-prop-2-ynyl-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,12S,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,3',3',4,12,19,22,26,32,35-decamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-N-propyl-27-prop-2-ynyl-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 177259457) has the molecular formula C78H120F6N12O13 and a molecular weight of 1547.88 g/mol. Its IUPAC name is (2S,8S,12S,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,3',3',4,12,19,22,26,32,35-decamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-N-propyl-27-prop-2-ynyl-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,12S,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,3',3',4,12,19,22,26,32,35-decamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-N-propyl-27-prop-2-ynyl-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: 177259457
• Molecular Formula: C78H120F6N12O13
• Molecular Weight: 1547.88 g/mol
• Exact Mass: 1546.90
• IUPAC Name: (2S,8S,12S,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,3',3',4,12,19,22,26,32,35-decamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-N-propyl-27-prop-2-ynyl-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: C#CC[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](C)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)CCC)CC(=O)N1C
• InChI: InChI=1S/C78H120F6N12O13/c1-16-24-55-66(100)86-64(48(5)18-3)72(106)90(10)44-63(99)92(12)56-27-20-19-23-37-95(71(56)105)59(39-49-28-32-52(33-29-49)77(79,80)81)70(104)89(9)43-61(97)85-54(35-31-50-30-34-53(78(82,83)84)60(40-50)109-15)68(102)96-42-47(4)38-57(96)67(101)87-76(45-75(6,7)46-76)74(108)94(14)65(51-25-21-22-26-51)73(107)93(13)58(41-62(98)91(55)11)69(103)88(8)36-17-2/h1,19-20,47-60,64-65H,17-18,21-46H2,2-15H3,(H,85,97)(H,86,100)(H,87,101)/b20-19-/t47-,48-,49?,50?,52?,53?,54-,55-,56-,57-,58-,59-,60?,64-,65-/m0/s1
• InChIKey: RXKNWIPNQLTTHG-MJHWBXHISA-N
• XLogP: 6.70
• TPSA: 279.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1547.88
LogP ≤ 5	6.70
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,12S,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,3',3',4,12,19,22,26,32,35-decamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-N-propyl-27-prop-2-ynyl-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,12S,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,3',3',4,12,19,22,26,32,35-decamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-N-propyl-27-prop-2-ynyl-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 177259457) is (2S,8S,12S,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,3',3',4,12,19,22,26,32,35-decamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-N-propyl-27-prop-2-ynyl-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,12S,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,3',3',4,12,19,22,26,32,35-decamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-N-propyl-27-prop-2-ynyl-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,12S,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,3',3',4,12,19,22,26,32,35-decamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-N-propyl-27-prop-2-ynyl-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 C#CC[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](C)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)CCC)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-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,3',3',4,12,19,22,26,32,35-decamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-N-propyl-27-prop-2-ynyl-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 RXKNWIPNQLTTHG-MJHWBXHISA-N. The full InChI is InChI=1S/C78H120F6N12O13/c1-16-24-55-66(100)86-64(48(5)18-3)72(106)90(10)44-63(99)92(12)56-27-20-19-23-37-95(71(56)105)59(39-49-28-32-52(33-29-49)77(79,80)81)70(104)89(9)43-61(97)85-54(35-31-50-30-34-53(78(82,83)84)60(40-50)109-15)68(102)96-42-47(4)38-57(96)67(101)87-76(45-75(6,7)46-76)74(108)94(14)65(51-25-21-22-26-51)73(107)93(13)58(41-62(98)91(55)11)69(103)88(8)36-17-2/h1,19-20,47-60,64-65H,17-18,21-46H2,2-15H3,(H,85,97)(H,86,100)(H,87,101)/b20-19-/t47-,48-,49?,50?,52?,53?,54-,55-,56-,57-,58-,59-,60?,64-,65-/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-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,3',3',4,12,19,22,26,32,35-decamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-N-propyl-27-prop-2-ynyl-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,12S,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,3',3',4,12,19,22,26,32,35-decamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-N-propyl-27-prop-2-ynyl-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 1547.88 g/mol, XLogP of 6.70, 13 rotatable bonds, 3 hydrogen bond donors, and 13 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-8-[2-[3-methoxy-4-(trifluoromethyl)cyclohexyl]ethyl]-N,3',3',4,12,19,22,26,32,35-decamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-N-propyl-27-prop-2-ynyl-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 177259457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).