(1S,4S,7S,12S,15S,21S,24S,30S,33R)-4-[(2S)-butan-2-yl]-24-butyl-15-[(4-chlorophenyl)methyl]-21-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-6,7,14,17,26,27,27,32-octamethyl-30-(2-methylpropyl)-33-(2-oxo-2-piperidin-1-ylethyl)-3,6,9,14,17,20,23,26,29,32,36-undecazatricyclo[34.4.0.09,12]tetracontane-2,5,8,13,16,19,22,25,28,31,35-undecone

C72H105Cl2F3N12O12 — CID 165065080

About (1S,4S,7S,12S,15S,21S,24S,30S,33R)-4-[(2S)-butan-2-yl]-24-butyl-15-[(4-chlorophenyl)methyl]-21-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-6,7,14,17,26,27,27,32-octamethyl-30-(2-methylpropyl)-33-(2-oxo-2-piperidin-1-ylethyl)-3,6,9,14,17,20,23,26,29,32,36-undecazatricyclo[34.4.0.09,12]tetracontane-2,5,8,13,16,19,22,25,28,31,35-undecone

(1S,4S,7S,12S,15S,21S,24S,30S,33R)-4-[(2S)-butan-2-yl]-24-butyl-15-[(4-chlorophenyl)methyl]-21-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-6,7,14,17,26,27,27,32-octamethyl-30-(2-methylpropyl)-33-(2-oxo-2-piperidin-1-ylethyl)-3,6,9,14,17,20,23,26,29,32,36-undecazatricyclo[34.4.0.09,12]tetracontane-2,5,8,13,16,19,22,25,28,31,35-undecone (PubChem CID 165065080) has the molecular formula C72H105Cl2F3N12O12 and a molecular weight of 1458.60 g/mol. Its IUPAC name is (1S,4S,7S,12S,15S,21S,24S,30S,33R)-4-[(2S)-butan-2-yl]-24-butyl-15-[(4-chlorophenyl)methyl]-21-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-6,7,14,17,26,27,27,32-octamethyl-30-(2-methylpropyl)-33-(2-oxo-2-piperidin-1-ylethyl)-3,6,9,14,17,20,23,26,29,32,36-undecazatricyclo[34.4.0.09,12]tetracontane-2,5,8,13,16,19,22,25,28,31,35-undecone.

Molecular Properties

• Compound Name: (1S,4S,7S,12S,15S,21S,24S,30S,33R)-4-[(2S)-butan-2-yl]-24-butyl-15-[(4-chlorophenyl)methyl]-21-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-6,7,14,17,26,27,27,32-octamethyl-30-(2-methylpropyl)-33-(2-oxo-2-piperidin-1-ylethyl)-3,6,9,14,17,20,23,26,29,32,36-undecazatricyclo[34.4.0.09,12]tetracontane-2,5,8,13,16,19,22,25,28,31,35-undecone
• PubChem CID: 165065080
• Molecular Formula: C72H105Cl2F3N12O12
• Molecular Weight: 1458.60 g/mol
• Exact Mass: 1456.73
• IUPAC Name: (1S,4S,7S,12S,15S,21S,24S,30S,33R)-4-[(2S)-butan-2-yl]-24-butyl-15-[(4-chlorophenyl)methyl]-21-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-6,7,14,17,26,27,27,32-octamethyl-30-(2-methylpropyl)-33-(2-oxo-2-piperidin-1-ylethyl)-3,6,9,14,17,20,23,26,29,32,36-undecazatricyclo[34.4.0.09,12]tetracontane-2,5,8,13,16,19,22,25,28,31,35-undecone
• SMILES: CCCC[C@@H]1NC(=O)[C@H](CCc2ccc(C(F)(F)F)c(Cl)c2)NC(=O)CN(C)C(=O)[C@H](Cc2ccc(Cl)cc2)N(C)C(=O)[C@@H]2CCN2C(=O)[C@H](C)N(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2CCCCN2C(=O)C[C@@H](CC(=O)N2CCCCC2)N(C)C(=O)[C@H](CC(C)C)NC(=O)C(C)(C)N(C)C1=O
• InChI: InChI=1S/C72H105Cl2F3N12O12/c1-14-16-22-53-66(97)86(13)71(7,8)70(101)80-54(37-43(3)4)65(96)84(11)49(40-59(91)87-33-19-17-20-34-87)41-60(92)88-35-21-18-23-55(88)63(94)81-61(44(5)15-2)69(100)83(10)45(6)64(95)89-36-32-56(89)68(99)85(12)57(39-47-24-28-48(73)29-25-47)67(98)82(9)42-58(90)78-52(62(93)79-53)31-27-46-26-30-50(51(74)38-46)72(75,76)77/h24-26,28-30,38,43-45,49,52-57,61H,14-23,27,31-37,39-42H2,1-13H3,(H,78,90)(H,79,93)(H,80,101)(H,81,94)/t44-,45-,49+,52-,53-,54-,55-,56-,57-,61-/m0/s1
• InChIKey: RVDMKDNMYWTHHR-ROCZXTJZSA-N
• XLogP: 6.39
• TPSA: 278.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1458.60
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (1S,4S,7S,12S,15S,21S,24S,30S,33R)-4-[(2S)-butan-2-yl]-24-butyl-15-[(4-chlorophenyl)methyl]-21-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-6,7,14,17,26,27,27,32-octamethyl-30-(2-methylpropyl)-33-(2-oxo-2-piperidin-1-ylethyl)-3,6,9,14,17,20,23,26,29,32,36-undecazatricyclo[34.4.0.09,12]tetracontane-2,5,8,13,16,19,22,25,28,31,35-undecone?

The IUPAC name of (1S,4S,7S,12S,15S,21S,24S,30S,33R)-4-[(2S)-butan-2-yl]-24-butyl-15-[(4-chlorophenyl)methyl]-21-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-6,7,14,17,26,27,27,32-octamethyl-30-(2-methylpropyl)-33-(2-oxo-2-piperidin-1-ylethyl)-3,6,9,14,17,20,23,26,29,32,36-undecazatricyclo[34.4.0.09,12]tetracontane-2,5,8,13,16,19,22,25,28,31,35-undecone (CID 165065080) is (1S,4S,7S,12S,15S,21S,24S,30S,33R)-4-[(2S)-butan-2-yl]-24-butyl-15-[(4-chlorophenyl)methyl]-21-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-6,7,14,17,26,27,27,32-octamethyl-30-(2-methylpropyl)-33-(2-oxo-2-piperidin-1-ylethyl)-3,6,9,14,17,20,23,26,29,32,36-undecazatricyclo[34.4.0.09,12]tetracontane-2,5,8,13,16,19,22,25,28,31,35-undecone.

What is the SMILES notation for (1S,4S,7S,12S,15S,21S,24S,30S,33R)-4-[(2S)-butan-2-yl]-24-butyl-15-[(4-chlorophenyl)methyl]-21-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-6,7,14,17,26,27,27,32-octamethyl-30-(2-methylpropyl)-33-(2-oxo-2-piperidin-1-ylethyl)-3,6,9,14,17,20,23,26,29,32,36-undecazatricyclo[34.4.0.09,12]tetracontane-2,5,8,13,16,19,22,25,28,31,35-undecone?

The canonical SMILES for (1S,4S,7S,12S,15S,21S,24S,30S,33R)-4-[(2S)-butan-2-yl]-24-butyl-15-[(4-chlorophenyl)methyl]-21-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-6,7,14,17,26,27,27,32-octamethyl-30-(2-methylpropyl)-33-(2-oxo-2-piperidin-1-ylethyl)-3,6,9,14,17,20,23,26,29,32,36-undecazatricyclo[34.4.0.09,12]tetracontane-2,5,8,13,16,19,22,25,28,31,35-undecone is CCCC[C@@H]1NC(=O)[C@H](CCc2ccc(C(F)(F)F)c(Cl)c2)NC(=O)CN(C)C(=O)[C@H](Cc2ccc(Cl)cc2)N(C)C(=O)[C@@H]2CCN2C(=O)[C@H](C)N(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2CCCCN2C(=O)C[C@@H](CC(=O)N2CCCCC2)N(C)C(=O)[C@H](CC(C)C)NC(=O)C(C)(C)N(C)C1=O.

What is the InChIKey of (1S,4S,7S,12S,15S,21S,24S,30S,33R)-4-[(2S)-butan-2-yl]-24-butyl-15-[(4-chlorophenyl)methyl]-21-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-6,7,14,17,26,27,27,32-octamethyl-30-(2-methylpropyl)-33-(2-oxo-2-piperidin-1-ylethyl)-3,6,9,14,17,20,23,26,29,32,36-undecazatricyclo[34.4.0.09,12]tetracontane-2,5,8,13,16,19,22,25,28,31,35-undecone?

The InChIKey is RVDMKDNMYWTHHR-ROCZXTJZSA-N. The full InChI is InChI=1S/C72H105Cl2F3N12O12/c1-14-16-22-53-66(97)86(13)71(7,8)70(101)80-54(37-43(3)4)65(96)84(11)49(40-59(91)87-33-19-17-20-34-87)41-60(92)88-35-21-18-23-55(88)63(94)81-61(44(5)15-2)69(100)83(10)45(6)64(95)89-36-32-56(89)68(99)85(12)57(39-47-24-28-48(73)29-25-47)67(98)82(9)42-58(90)78-52(62(93)79-53)31-27-46-26-30-50(51(74)38-46)72(75,76)77/h24-26,28-30,38,43-45,49,52-57,61H,14-23,27,31-37,39-42H2,1-13H3,(H,78,90)(H,79,93)(H,80,101)(H,81,94)/t44-,45-,49+,52-,53-,54-,55-,56-,57-,61-/m0/s1.

What are the key properties of (1S,4S,7S,12S,15S,21S,24S,30S,33R)-4-[(2S)-butan-2-yl]-24-butyl-15-[(4-chlorophenyl)methyl]-21-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-6,7,14,17,26,27,27,32-octamethyl-30-(2-methylpropyl)-33-(2-oxo-2-piperidin-1-ylethyl)-3,6,9,14,17,20,23,26,29,32,36-undecazatricyclo[34.4.0.09,12]tetracontane-2,5,8,13,16,19,22,25,28,31,35-undecone?

(1S,4S,7S,12S,15S,21S,24S,30S,33R)-4-[(2S)-butan-2-yl]-24-butyl-15-[(4-chlorophenyl)methyl]-21-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-6,7,14,17,26,27,27,32-octamethyl-30-(2-methylpropyl)-33-(2-oxo-2-piperidin-1-ylethyl)-3,6,9,14,17,20,23,26,29,32,36-undecazatricyclo[34.4.0.09,12]tetracontane-2,5,8,13,16,19,22,25,28,31,35-undecone has a molecular weight of 1458.60 g/mol, XLogP of 6.39, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4S,7S,12S,15S,21S,24S,30S,33R)-4-[(2S)-butan-2-yl]-24-butyl-15-[(4-chlorophenyl)methyl]-21-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-6,7,14,17,26,27,27,32-octamethyl-30-(2-methylpropyl)-33-(2-oxo-2-piperidin-1-ylethyl)-3,6,9,14,17,20,23,26,29,32,36-undecazatricyclo[34.4.0.09,12]tetracontane-2,5,8,13,16,19,22,25,28,31,35-undecone is sourced from PubChem (CID 165065080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).