(3S,9S,12S,18S,21S,25S,28S)-18-[(2S)-butan-2-yl]-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-10-prop-2-enyl-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

C76H107ClF6N12O12 — CID 176832274

About (3S,9S,12S,18S,21S,25S,28S)-18-[(2S)-butan-2-yl]-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-10-prop-2-enyl-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)-18-[(2S)-butan-2-yl]-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-10-prop-2-enyl-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 176832274) has the molecular formula C76H107ClF6N12O12 and a molecular weight of 1530.20 g/mol. Its IUPAC name is (3S,9S,12S,18S,21S,25S,28S)-18-[(2S)-butan-2-yl]-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-10-prop-2-enyl-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)-18-[(2S)-butan-2-yl]-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-10-prop-2-enyl-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: 176832274
• Molecular Formula: C76H107ClF6N12O12
• Molecular Weight: 1530.20 g/mol
• Exact Mass: 1528.77
• IUPAC Name: (3S,9S,12S,18S,21S,25S,28S)-18-[(2S)-butan-2-yl]-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-10-prop-2-enyl-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=CCN1C(=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)C2CCCN2C(=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/C76H107ClF6N12O12/c1-16-36-94-59(41-49-26-30-51(31-27-49)75(78,79)80)69(103)88(10)43-60(96)84-54(33-29-48-28-32-52(53(77)40-48)76(81,82)83)67(101)95-37-22-25-55(95)66(100)86-74(34-20-21-35-74)73(107)93(15)64(50-23-18-19-24-50)72(106)92(14)58(68(102)87(8)9)42-61(97)90(12)56(38-45(3)4)65(99)85-63(47(7)17-2)71(105)89(11)44-62(98)91(13)57(70(94)104)39-46(5)6/h16,26-28,30-32,40,45,47,50,54-59,63-64H,1,5,17-25,29,33-39,41-44H2,2-4,6-15H3,(H,84,96)(H,85,99)(H,86,100)/t47-,54-,55?,56-,57-,58-,59-,63-,64-/m0/s1
• InChIKey: VSHVNNMABIZNJW-ZUVMIUIMSA-N
• XLogP: 7.29
• TPSA: 270.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1530.20
LogP ≤ 5	7.29
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)-18-[(2S)-butan-2-yl]-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-10-prop-2-enyl-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)-18-[(2S)-butan-2-yl]-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-10-prop-2-enyl-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 176832274) is (3S,9S,12S,18S,21S,25S,28S)-18-[(2S)-butan-2-yl]-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-10-prop-2-enyl-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)-18-[(2S)-butan-2-yl]-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-10-prop-2-enyl-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)-18-[(2S)-butan-2-yl]-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-10-prop-2-enyl-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=CCN1C(=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)C2CCCN2C(=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)-18-[(2S)-butan-2-yl]-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-10-prop-2-enyl-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 VSHVNNMABIZNJW-ZUVMIUIMSA-N. The full InChI is InChI=1S/C76H107ClF6N12O12/c1-16-36-94-59(41-49-26-30-51(31-27-49)75(78,79)80)69(103)88(10)43-60(96)84-54(33-29-48-28-32-52(53(77)40-48)76(81,82)83)67(101)95-37-22-25-55(95)66(100)86-74(34-20-21-35-74)73(107)93(15)64(50-23-18-19-24-50)72(106)92(14)58(68(102)87(8)9)42-61(97)90(12)56(38-45(3)4)65(99)85-63(47(7)17-2)71(105)89(11)44-62(98)91(13)57(70(94)104)39-46(5)6/h16,26-28,30-32,40,45,47,50,54-59,63-64H,1,5,17-25,29,33-39,41-44H2,2-4,6-15H3,(H,84,96)(H,85,99)(H,86,100)/t47-,54-,55?,56-,57-,58-,59-,63-,64-/m0/s1.

What are the key properties of (3S,9S,12S,18S,21S,25S,28S)-18-[(2S)-butan-2-yl]-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-10-prop-2-enyl-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)-18-[(2S)-butan-2-yl]-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-10-prop-2-enyl-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 1530.20 g/mol, XLogP of 7.29, 15 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)-18-[(2S)-butan-2-yl]-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-10-prop-2-enyl-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 176832274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).