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

C71H107F9N12O12 — CID 177259019

About (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-27-(cyclopropylmethyl)-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-2-[(4-fluorocyclohexyl)methyl]-N,N,3',3',4,19,20,22,26,32,35-undecamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-12-(trifluoromethyl)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-(cyclopropylmethyl)-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-2-[(4-fluorocyclohexyl)methyl]-N,N,3',3',4,19,20,22,26,32,35-undecamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-12-(trifluoromethyl)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 177259019) has the molecular formula C71H107F9N12O12 and a molecular weight of 1491.69 g/mol. Its IUPAC name is (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-27-(cyclopropylmethyl)-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-2-[(4-fluorocyclohexyl)methyl]-N,N,3',3',4,19,20,22,26,32,35-undecamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-12-(trifluoromethyl)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-(cyclopropylmethyl)-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-2-[(4-fluorocyclohexyl)methyl]-N,N,3',3',4,19,20,22,26,32,35-undecamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-12-(trifluoromethyl)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: 177259019
• Molecular Formula: C71H107F9N12O12
• Molecular Weight: 1491.69 g/mol
• Exact Mass: 1490.80
• IUPAC Name: (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-27-(cyclopropylmethyl)-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-2-[(4-fluorocyclohexyl)methyl]-N,N,3',3',4,19,20,22,26,32,35-undecamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-12-(trifluoromethyl)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](CC2CC2)N(C)C(=O)C[C@@H](C(=O)N(C)C)N(C)C(=O)[C@H](C)N(C)C(=O)C2(CC(C)(C)C2)NC(=O)[C@@H]2C[C@@H](C(F)(F)F)CN2C(=O)[C@H](CCC2CC(F)C(C(F)(F)F)C(F)C2)NC(=O)CN(C)C(=O)[C@H](CC2CCC(F)CC2)N2CC/C=C\C[C@@H](C2=O)N(C)C(=O)CN(C)C1=O
• InChI: InChI=1S/C71H107F9N12O12/c1-14-39(2)58-66(103)86(9)36-56(95)88(11)49-18-16-15-17-27-91(65(49)102)53(31-42-21-24-45(72)25-22-42)64(101)85(8)35-54(93)81-48(26-23-43-28-46(73)57(47(74)29-43)71(78,79)80)62(99)92-34-44(70(75,76)77)32-51(92)60(97)83-69(37-68(4,5)38-69)67(104)87(10)40(3)61(98)90(13)52(63(100)84(6)7)33-55(94)89(12)50(59(96)82-58)30-41-19-20-41/h15-16,39-53,57-58H,14,17-38H2,1-13H3,(H,81,93)(H,82,96)(H,83,97)/b16-15-/t39-,40-,42?,43?,44+,45?,46?,47?,48-,49-,50-,51-,52-,53-,57?,58-/m0/s1
• InChIKey: GBVDJWFKRVJJGT-UOMKFALISA-N
• XLogP: 5.50
• TPSA: 270.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1491.69
LogP ≤ 5	5.50
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,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-27-(cyclopropylmethyl)-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-2-[(4-fluorocyclohexyl)methyl]-N,N,3',3',4,19,20,22,26,32,35-undecamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-12-(trifluoromethyl)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-(cyclopropylmethyl)-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-2-[(4-fluorocyclohexyl)methyl]-N,N,3',3',4,19,20,22,26,32,35-undecamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-12-(trifluoromethyl)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 177259019) is (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-27-(cyclopropylmethyl)-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-2-[(4-fluorocyclohexyl)methyl]-N,N,3',3',4,19,20,22,26,32,35-undecamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-12-(trifluoromethyl)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-(cyclopropylmethyl)-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-2-[(4-fluorocyclohexyl)methyl]-N,N,3',3',4,19,20,22,26,32,35-undecamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-12-(trifluoromethyl)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-(cyclopropylmethyl)-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-2-[(4-fluorocyclohexyl)methyl]-N,N,3',3',4,19,20,22,26,32,35-undecamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-12-(trifluoromethyl)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](CC2CC2)N(C)C(=O)C[C@@H](C(=O)N(C)C)N(C)C(=O)[C@H](C)N(C)C(=O)C2(CC(C)(C)C2)NC(=O)[C@@H]2C[C@@H](C(F)(F)F)CN2C(=O)[C@H](CCC2CC(F)C(C(F)(F)F)C(F)C2)NC(=O)CN(C)C(=O)[C@H](CC2CCC(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,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-27-(cyclopropylmethyl)-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-2-[(4-fluorocyclohexyl)methyl]-N,N,3',3',4,19,20,22,26,32,35-undecamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-12-(trifluoromethyl)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 GBVDJWFKRVJJGT-UOMKFALISA-N. The full InChI is InChI=1S/C71H107F9N12O12/c1-14-39(2)58-66(103)86(9)36-56(95)88(11)49-18-16-15-17-27-91(65(49)102)53(31-42-21-24-45(72)25-22-42)64(101)85(8)35-54(93)81-48(26-23-43-28-46(73)57(47(74)29-43)71(78,79)80)62(99)92-34-44(70(75,76)77)32-51(92)60(97)83-69(37-68(4,5)38-69)67(104)87(10)40(3)61(98)90(13)52(63(100)84(6)7)33-55(94)89(12)50(59(96)82-58)30-41-19-20-41/h15-16,39-53,57-58H,14,17-38H2,1-13H3,(H,81,93)(H,82,96)(H,83,97)/b16-15-/t39-,40-,42?,43?,44+,45?,46?,47?,48-,49-,50-,51-,52-,53-,57?,58-/m0/s1.

What are the key properties of (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-27-(cyclopropylmethyl)-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-2-[(4-fluorocyclohexyl)methyl]-N,N,3',3',4,19,20,22,26,32,35-undecamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-12-(trifluoromethyl)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-(cyclopropylmethyl)-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-2-[(4-fluorocyclohexyl)methyl]-N,N,3',3',4,19,20,22,26,32,35-undecamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-12-(trifluoromethyl)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 1491.69 g/mol, XLogP of 5.50, 10 rotatable bonds, 3 hydrogen bond donors, and 12 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-(cyclopropylmethyl)-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-2-[(4-fluorocyclohexyl)methyl]-N,N,3',3',4,19,20,22,26,32,35-undecamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-12-(trifluoromethyl)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 177259019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).