(3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-28-cyclopentyl-33-hydroxy-7,13,16,22,26,29-hexamethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,27,30-decaoxo-10-propyl-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-carboxylic acid

C70H100ClF6N11O13 — CID 177258008

About (3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-28-cyclopentyl-33-hydroxy-7,13,16,22,26,29-hexamethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,27,30-decaoxo-10-propyl-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-carboxylic acid

(3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-28-cyclopentyl-33-hydroxy-7,13,16,22,26,29-hexamethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,27,30-decaoxo-10-propyl-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-carboxylic acid (PubChem CID 177258008) has the molecular formula C70H100ClF6N11O13 and a molecular weight of 1453.07 g/mol. Its IUPAC name is (3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-28-cyclopentyl-33-hydroxy-7,13,16,22,26,29-hexamethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,27,30-decaoxo-10-propyl-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-carboxylic acid.

Molecular Properties

• Compound Name: (3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-28-cyclopentyl-33-hydroxy-7,13,16,22,26,29-hexamethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,27,30-decaoxo-10-propyl-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-carboxylic acid
• PubChem CID: 177258008
• Molecular Formula: C70H100ClF6N11O13
• Molecular Weight: 1453.07 g/mol
• Exact Mass: 1451.71
• IUPAC Name: (3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-28-cyclopentyl-33-hydroxy-7,13,16,22,26,29-hexamethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,27,30-decaoxo-10-propyl-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-carboxylic acid
• SMILES: CCCN1C(=O)CN(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)O)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/C70H100ClF6N11O13/c1-12-32-87-52(36-44-22-26-46(27-23-44)69(72,73)74)63(96)82(7)38-54(89)78-49(29-25-43-24-28-47(48(71)35-43)70(75,76)77)62(95)88-33-18-21-50(88)61(94)80-68(30-16-17-31-68)67(101)86(11)59(45-19-14-15-20-45)65(98)85(10)53(66(99)100)37-55(90)84(9)51(34-41(3)4)60(93)79-58(42(5)13-2)64(97)83(8)39-56(91)81(6)40-57(87)92/h22-24,26-28,35,41-42,45,49-53,58-59,61,80,94H,12-21,25,29-34,36-40H2,1-11H3,(H,78,89)(H,79,93)(H,99,100)/t42-,49-,50-,51-,52-,53-,58-,59-,61?/m0/s1
• InChIKey: SJKCCDZNXCPVMC-MLYDWSBLSA-N
• XLogP: 5.97
• TPSA: 290.24 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1453.07
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-28-cyclopentyl-33-hydroxy-7,13,16,22,26,29-hexamethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,27,30-decaoxo-10-propyl-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-carboxylic acid?

The IUPAC name of (3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-28-cyclopentyl-33-hydroxy-7,13,16,22,26,29-hexamethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,27,30-decaoxo-10-propyl-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-carboxylic acid (CID 177258008) is (3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-28-cyclopentyl-33-hydroxy-7,13,16,22,26,29-hexamethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,27,30-decaoxo-10-propyl-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-carboxylic acid.

What is the SMILES notation for (3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-28-cyclopentyl-33-hydroxy-7,13,16,22,26,29-hexamethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,27,30-decaoxo-10-propyl-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-carboxylic acid?

The canonical SMILES for (3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-28-cyclopentyl-33-hydroxy-7,13,16,22,26,29-hexamethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,27,30-decaoxo-10-propyl-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-carboxylic acid is CCCN1C(=O)CN(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)O)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,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-28-cyclopentyl-33-hydroxy-7,13,16,22,26,29-hexamethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,27,30-decaoxo-10-propyl-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-carboxylic acid?

The InChIKey is SJKCCDZNXCPVMC-MLYDWSBLSA-N. The full InChI is InChI=1S/C70H100ClF6N11O13/c1-12-32-87-52(36-44-22-26-46(27-23-44)69(72,73)74)63(96)82(7)38-54(89)78-49(29-25-43-24-28-47(48(71)35-43)70(75,76)77)62(95)88-33-18-21-50(88)61(94)80-68(30-16-17-31-68)67(101)86(11)59(45-19-14-15-20-45)65(98)85(10)53(66(99)100)37-55(90)84(9)51(34-41(3)4)60(93)79-58(42(5)13-2)64(97)83(8)39-56(91)81(6)40-57(87)92/h22-24,26-28,35,41-42,45,49-53,58-59,61,80,94H,12-21,25,29-34,36-40H2,1-11H3,(H,78,89)(H,79,93)(H,99,100)/t42-,49-,50-,51-,52-,53-,58-,59-,61?/m0/s1.

What are the key properties of (3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-28-cyclopentyl-33-hydroxy-7,13,16,22,26,29-hexamethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,27,30-decaoxo-10-propyl-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-carboxylic acid?

(3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-28-cyclopentyl-33-hydroxy-7,13,16,22,26,29-hexamethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,27,30-decaoxo-10-propyl-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-carboxylic acid has a molecular weight of 1453.07 g/mol, XLogP of 5.97, 13 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-28-cyclopentyl-33-hydroxy-7,13,16,22,26,29-hexamethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,27,30-decaoxo-10-propyl-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-carboxylic acid is sourced from PubChem (CID 177258008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).