(3S,9S,12S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-10-but-3-enyl-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-28-cyclopentyl-N,N,7,13,16,22,26,29-octamethyl-12-(2-methylprop-2-enyl)-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,27,30,33-undecaoxo-9-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-25-carboxamide

C77H109ClF6N12O12 — CID 177257302

About (3S,9S,12S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-10-but-3-enyl-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-28-cyclopentyl-N,N,7,13,16,22,26,29-octamethyl-12-(2-methylprop-2-enyl)-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,27,30,33-undecaoxo-9-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-25-carboxamide

(3S,9S,12S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-10-but-3-enyl-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-28-cyclopentyl-N,N,7,13,16,22,26,29-octamethyl-12-(2-methylprop-2-enyl)-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,27,30,33-undecaoxo-9-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-25-carboxamide (PubChem CID 177257302) has the molecular formula C77H109ClF6N12O12 and a molecular weight of 1544.23 g/mol. Its IUPAC name is (3S,9S,12S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-10-but-3-enyl-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-28-cyclopentyl-N,N,7,13,16,22,26,29-octamethyl-12-(2-methylprop-2-enyl)-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,27,30,33-undecaoxo-9-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-25-carboxamide.

Molecular Properties

• Compound Name: (3S,9S,12S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-10-but-3-enyl-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-28-cyclopentyl-N,N,7,13,16,22,26,29-octamethyl-12-(2-methylprop-2-enyl)-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,27,30,33-undecaoxo-9-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-25-carboxamide
• PubChem CID: 177257302
• Molecular Formula: C77H109ClF6N12O12
• Molecular Weight: 1544.23 g/mol
• Exact Mass: 1542.79
• IUPAC Name: (3S,9S,12S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-10-but-3-enyl-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-28-cyclopentyl-N,N,7,13,16,22,26,29-octamethyl-12-(2-methylprop-2-enyl)-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,27,30,33-undecaoxo-9-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-25-carboxamide
• SMILES: C=CCCN1C(=O)[C@H](CC(=C)C)N(C)C(=O)CN(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](C(=O)N(C)C)N(C)C(=O)[C@H](C2CCCC2)N(C)C(=O)C2(CCCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCc2ccc(C(F)(F)F)c(Cl)c2)NC(=O)CN(C)C(=O)[C@@H]1Cc1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C77H109ClF6N12O12/c1-16-18-37-96-60(42-50-27-31-52(32-28-50)76(79,80)81)70(104)89(10)44-61(97)85-55(34-30-49-29-33-53(54(78)41-49)77(82,83)84)68(102)95-38-23-26-56(95)67(101)87-75(35-21-22-36-75)74(108)94(15)65(51-24-19-20-25-51)73(107)93(14)59(69(103)88(8)9)43-62(98)91(12)57(39-46(3)4)66(100)86-64(48(7)17-2)72(106)90(11)45-63(99)92(13)58(71(96)105)40-47(5)6/h16,27-29,31-33,41,46,48,51,55-60,64-65H,1,5,17-26,30,34-40,42-45H2,2-4,6-15H3,(H,85,97)(H,86,100)(H,87,101)/t48-,55-,56-,57-,58-,59-,60-,64-,65-/m0/s1
• InChIKey: NDHXSLFFHHQDEV-VSGIYLBBSA-N
• XLogP: 7.68
• TPSA: 270.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1544.23
LogP ≤ 5	7.68
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 (3S,9S,12S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-10-but-3-enyl-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-28-cyclopentyl-N,N,7,13,16,22,26,29-octamethyl-12-(2-methylprop-2-enyl)-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,27,30,33-undecaoxo-9-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-25-carboxamide?

The IUPAC name of (3S,9S,12S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-10-but-3-enyl-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-28-cyclopentyl-N,N,7,13,16,22,26,29-octamethyl-12-(2-methylprop-2-enyl)-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,27,30,33-undecaoxo-9-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-25-carboxamide (CID 177257302) is (3S,9S,12S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-10-but-3-enyl-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-28-cyclopentyl-N,N,7,13,16,22,26,29-octamethyl-12-(2-methylprop-2-enyl)-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,27,30,33-undecaoxo-9-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-25-carboxamide.

What is the SMILES notation for (3S,9S,12S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-10-but-3-enyl-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-28-cyclopentyl-N,N,7,13,16,22,26,29-octamethyl-12-(2-methylprop-2-enyl)-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,27,30,33-undecaoxo-9-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-25-carboxamide?

The canonical SMILES for (3S,9S,12S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-10-but-3-enyl-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-28-cyclopentyl-N,N,7,13,16,22,26,29-octamethyl-12-(2-methylprop-2-enyl)-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,27,30,33-undecaoxo-9-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-25-carboxamide is C=CCCN1C(=O)[C@H](CC(=C)C)N(C)C(=O)CN(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](C(=O)N(C)C)N(C)C(=O)[C@H](C2CCCC2)N(C)C(=O)C2(CCCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCc2ccc(C(F)(F)F)c(Cl)c2)NC(=O)CN(C)C(=O)[C@@H]1Cc1ccc(C(F)(F)F)cc1.

What is the InChIKey of (3S,9S,12S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-10-but-3-enyl-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-28-cyclopentyl-N,N,7,13,16,22,26,29-octamethyl-12-(2-methylprop-2-enyl)-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,27,30,33-undecaoxo-9-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-25-carboxamide?

The InChIKey is NDHXSLFFHHQDEV-VSGIYLBBSA-N. The full InChI is InChI=1S/C77H109ClF6N12O12/c1-16-18-37-96-60(42-50-27-31-52(32-28-50)76(79,80)81)70(104)89(10)44-61(97)85-55(34-30-49-29-33-53(54(78)41-49)77(82,83)84)68(102)95-38-23-26-56(95)67(101)87-75(35-21-22-36-75)74(108)94(15)65(51-24-19-20-25-51)73(107)93(14)59(69(103)88(8)9)43-62(98)91(12)57(39-46(3)4)66(100)86-64(48(7)17-2)72(106)90(11)45-63(99)92(13)58(71(96)105)40-47(5)6/h16,27-29,31-33,41,46,48,51,55-60,64-65H,1,5,17-26,30,34-40,42-45H2,2-4,6-15H3,(H,85,97)(H,86,100)(H,87,101)/t48-,55-,56-,57-,58-,59-,60-,64-,65-/m0/s1.

What are the key properties of (3S,9S,12S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-10-but-3-enyl-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-28-cyclopentyl-N,N,7,13,16,22,26,29-octamethyl-12-(2-methylprop-2-enyl)-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,27,30,33-undecaoxo-9-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-25-carboxamide?

(3S,9S,12S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-10-but-3-enyl-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-28-cyclopentyl-N,N,7,13,16,22,26,29-octamethyl-12-(2-methylprop-2-enyl)-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,27,30,33-undecaoxo-9-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-25-carboxamide has a molecular weight of 1544.23 g/mol, XLogP of 7.68, 16 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,9S,12S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-10-but-3-enyl-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-28-cyclopentyl-N,N,7,13,16,22,26,29-octamethyl-12-(2-methylprop-2-enyl)-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,27,30,33-undecaoxo-9-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-25-carboxamide is sourced from PubChem (CID 177257302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).