(2S,8S,12S,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-27-cyclobutyl-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-N-ethyl-N,3',3',4,12,19,22,26,32,35-decamethyl-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

C77H118F8N12O12 — CID 177258085

About (2S,8S,12S,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-27-cyclobutyl-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-N-ethyl-N,3',3',4,12,19,22,26,32,35-decamethyl-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,12S,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-27-cyclobutyl-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-N-ethyl-N,3',3',4,12,19,22,26,32,35-decamethyl-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 177258085) has the molecular formula C77H118F8N12O12 and a molecular weight of 1555.85 g/mol. Its IUPAC name is (2S,8S,12S,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-27-cyclobutyl-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-N-ethyl-N,3',3',4,12,19,22,26,32,35-decamethyl-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,12S,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-27-cyclobutyl-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-N-ethyl-N,3',3',4,12,19,22,26,32,35-decamethyl-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: 177258085
• Molecular Formula: C77H118F8N12O12
• Molecular Weight: 1555.85 g/mol
• Exact Mass: 1554.89
• IUPAC Name: (2S,8S,12S,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-27-cyclobutyl-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-N-ethyl-N,3',3',4,12,19,22,26,32,35-decamethyl-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: CC[C@H](C)[C@@H]1NC(=O)[C@H](C2CCC2)N(C)C(=O)C[C@@H](C(=O)N(C)CC)N(C)C(=O)[C@H](C2CCCC2)N(C)C(=O)C2(CC(C)(C)C2)NC(=O)[C@@H]2C[C@H](C)CN2C(=O)[C@H](CCC2CC(F)C(C(F)(F)F)C(F)C2)NC(=O)CN(C)C(=O)[C@H](CC2CCC(C(F)(F)F)CC2)N2CC/C=C\C[C@@H](C2=O)N(C)C(=O)CN(C)C1=O
• InChI: InChI=1S/C77H118F8N12O12/c1-14-45(4)62-71(107)91(9)41-60(100)92(10)54-26-17-16-20-33-96(70(54)106)57(37-46-27-30-50(31-28-46)76(80,81)82)69(105)90(8)40-58(98)86-53(32-29-47-35-51(78)61(52(79)36-47)77(83,84)85)67(103)97-39-44(3)34-55(97)65(101)88-75(42-74(5,6)43-75)73(109)95(13)64(49-22-18-19-23-49)72(108)93(11)56(68(104)89(7)15-2)38-59(99)94(12)63(66(102)87-62)48-24-21-25-48/h16-17,44-57,61-64H,14-15,18-43H2,1-13H3,(H,86,98)(H,87,102)(H,88,101)/b17-16-/t44-,45-,46?,47?,50?,51?,52?,53-,54-,55-,56-,57-,61?,62-,63-,64-/m0/s1
• InChIKey: PXUJWEQQUCDHDO-UKOXDAJMSA-N
• XLogP: 7.36
• TPSA: 270.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1555.85
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'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]-27-cyclobutyl-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-N-ethyl-N,3',3',4,12,19,22,26,32,35-decamethyl-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,12S,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-27-cyclobutyl-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-N-ethyl-N,3',3',4,12,19,22,26,32,35-decamethyl-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 177258085) is (2S,8S,12S,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-27-cyclobutyl-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-N-ethyl-N,3',3',4,12,19,22,26,32,35-decamethyl-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,12S,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-27-cyclobutyl-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-N-ethyl-N,3',3',4,12,19,22,26,32,35-decamethyl-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,12S,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-27-cyclobutyl-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-N-ethyl-N,3',3',4,12,19,22,26,32,35-decamethyl-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 CC[C@H](C)[C@@H]1NC(=O)[C@H](C2CCC2)N(C)C(=O)C[C@@H](C(=O)N(C)CC)N(C)C(=O)[C@H](C2CCCC2)N(C)C(=O)C2(CC(C)(C)C2)NC(=O)[C@@H]2C[C@H](C)CN2C(=O)[C@H](CCC2CC(F)C(C(F)(F)F)C(F)C2)NC(=O)CN(C)C(=O)[C@H](CC2CCC(C(F)(F)F)CC2)N2CC/C=C\C[C@@H](C2=O)N(C)C(=O)CN(C)C1=O.

What is the InChIKey of (2S,8S,12S,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-27-cyclobutyl-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-N-ethyl-N,3',3',4,12,19,22,26,32,35-decamethyl-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 PXUJWEQQUCDHDO-UKOXDAJMSA-N. The full InChI is InChI=1S/C77H118F8N12O12/c1-14-45(4)62-71(107)91(9)41-60(100)92(10)54-26-17-16-20-33-96(70(54)106)57(37-46-27-30-50(31-28-46)76(80,81)82)69(105)90(8)40-58(98)86-53(32-29-47-35-51(78)61(52(79)36-47)77(83,84)85)67(103)97-39-44(3)34-55(97)65(101)88-75(42-74(5,6)43-75)73(109)95(13)64(49-22-18-19-23-49)72(108)93(11)56(68(104)89(7)15-2)38-59(99)94(12)63(66(102)87-62)48-24-21-25-48/h16-17,44-57,61-64H,14-15,18-43H2,1-13H3,(H,86,98)(H,87,102)(H,88,101)/b17-16-/t44-,45-,46?,47?,50?,51?,52?,53-,54-,55-,56-,57-,61?,62-,63-,64-/m0/s1.

What are the key properties of (2S,8S,12S,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-27-cyclobutyl-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-N-ethyl-N,3',3',4,12,19,22,26,32,35-decamethyl-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,12S,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-27-cyclobutyl-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-N-ethyl-N,3',3',4,12,19,22,26,32,35-decamethyl-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 1555.85 g/mol, XLogP of 7.36, 11 rotatable bonds, 3 hydrogen bond donors, and 12 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]-27-cyclobutyl-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-N-ethyl-N,3',3',4,12,19,22,26,32,35-decamethyl-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 177258085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).