(3S,6S,9S,13S,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-22-butyl-25-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-32-ethyl-3,4,10,14,19,19,20,29-octamethyl-31-[(4-methylcyclohexyl)methyl]-9,16-bis(2-methylpropyl)-13-(piperidine-1-carbonyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-2,5,8,11,15,18,21,24,27,30,33-undecone

C74H124ClF3N12O12 — CID 177259581

About (3S,6S,9S,13S,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-22-butyl-25-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-32-ethyl-3,4,10,14,19,19,20,29-octamethyl-31-[(4-methylcyclohexyl)methyl]-9,16-bis(2-methylpropyl)-13-(piperidine-1-carbonyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-2,5,8,11,15,18,21,24,27,30,33-undecone

(3S,6S,9S,13S,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-22-butyl-25-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-32-ethyl-3,4,10,14,19,19,20,29-octamethyl-31-[(4-methylcyclohexyl)methyl]-9,16-bis(2-methylpropyl)-13-(piperidine-1-carbonyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-2,5,8,11,15,18,21,24,27,30,33-undecone (PubChem CID 177259581) has the molecular formula C74H124ClF3N12O12 and a molecular weight of 1466.32 g/mol. Its IUPAC name is (3S,6S,9S,13S,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-22-butyl-25-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-32-ethyl-3,4,10,14,19,19,20,29-octamethyl-31-[(4-methylcyclohexyl)methyl]-9,16-bis(2-methylpropyl)-13-(piperidine-1-carbonyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-2,5,8,11,15,18,21,24,27,30,33-undecone.

Molecular Properties

• Compound Name: (3S,6S,9S,13S,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-22-butyl-25-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-32-ethyl-3,4,10,14,19,19,20,29-octamethyl-31-[(4-methylcyclohexyl)methyl]-9,16-bis(2-methylpropyl)-13-(piperidine-1-carbonyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-2,5,8,11,15,18,21,24,27,30,33-undecone
• PubChem CID: 177259581
• Molecular Formula: C74H124ClF3N12O12
• Molecular Weight: 1466.32 g/mol
• Exact Mass: 1464.91
• IUPAC Name: (3S,6S,9S,13S,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-22-butyl-25-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-32-ethyl-3,4,10,14,19,19,20,29-octamethyl-31-[(4-methylcyclohexyl)methyl]-9,16-bis(2-methylpropyl)-13-(piperidine-1-carbonyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-2,5,8,11,15,18,21,24,27,30,33-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(C)CC2)N(CC)C(=O)[C@@H]2CCN2C(=O)[C@H](C)N(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)N2CCCCC2)N(C)C(=O)[C@H](CC(C)C)NC(=O)C(C)(C)N(C)C1=O
• InChI: InChI=1S/C74H124ClF3N12O12/c1-18-21-25-54-67(97)87(17)73(11,12)72(102)81-55(38-44(4)5)66(96)86(16)58(69(99)88-35-23-22-24-36-88)42-61(92)85(15)57(39-45(6)7)64(94)82-62(47(9)19-2)71(101)84(14)48(10)65(95)90-37-34-56(90)70(100)89(20-3)59(41-50-28-26-46(8)27-29-50)68(98)83(13)43-60(91)79-53(63(93)80-54)33-31-49-30-32-51(52(75)40-49)74(76,77)78/h44-59,62H,18-43H2,1-17H3,(H,79,91)(H,80,93)(H,81,102)(H,82,94)/t46?,47-,48-,49?,50?,51?,52?,53-,54-,55-,56-,57-,58-,59-,62-/m0/s1
• InChIKey: DJYCPFYJKSYRLZ-WKQBCSIISA-N
• XLogP: 7.27
• TPSA: 278.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1466.32
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,13S,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-22-butyl-25-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-32-ethyl-3,4,10,14,19,19,20,29-octamethyl-31-[(4-methylcyclohexyl)methyl]-9,16-bis(2-methylpropyl)-13-(piperidine-1-carbonyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-2,5,8,11,15,18,21,24,27,30,33-undecone?

The IUPAC name of (3S,6S,9S,13S,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-22-butyl-25-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-32-ethyl-3,4,10,14,19,19,20,29-octamethyl-31-[(4-methylcyclohexyl)methyl]-9,16-bis(2-methylpropyl)-13-(piperidine-1-carbonyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-2,5,8,11,15,18,21,24,27,30,33-undecone (CID 177259581) is (3S,6S,9S,13S,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-22-butyl-25-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-32-ethyl-3,4,10,14,19,19,20,29-octamethyl-31-[(4-methylcyclohexyl)methyl]-9,16-bis(2-methylpropyl)-13-(piperidine-1-carbonyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-2,5,8,11,15,18,21,24,27,30,33-undecone.

What is the SMILES notation for (3S,6S,9S,13S,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-22-butyl-25-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-32-ethyl-3,4,10,14,19,19,20,29-octamethyl-31-[(4-methylcyclohexyl)methyl]-9,16-bis(2-methylpropyl)-13-(piperidine-1-carbonyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-2,5,8,11,15,18,21,24,27,30,33-undecone?

The canonical SMILES for (3S,6S,9S,13S,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-22-butyl-25-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-32-ethyl-3,4,10,14,19,19,20,29-octamethyl-31-[(4-methylcyclohexyl)methyl]-9,16-bis(2-methylpropyl)-13-(piperidine-1-carbonyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-2,5,8,11,15,18,21,24,27,30,33-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(C)CC2)N(CC)C(=O)[C@@H]2CCN2C(=O)[C@H](C)N(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)N2CCCCC2)N(C)C(=O)[C@H](CC(C)C)NC(=O)C(C)(C)N(C)C1=O.

What is the InChIKey of (3S,6S,9S,13S,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-22-butyl-25-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-32-ethyl-3,4,10,14,19,19,20,29-octamethyl-31-[(4-methylcyclohexyl)methyl]-9,16-bis(2-methylpropyl)-13-(piperidine-1-carbonyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-2,5,8,11,15,18,21,24,27,30,33-undecone?

The InChIKey is DJYCPFYJKSYRLZ-WKQBCSIISA-N. The full InChI is InChI=1S/C74H124ClF3N12O12/c1-18-21-25-54-67(97)87(17)73(11,12)72(102)81-55(38-44(4)5)66(96)86(16)58(69(99)88-35-23-22-24-36-88)42-61(92)85(15)57(39-45(6)7)64(94)82-62(47(9)19-2)71(101)84(14)48(10)65(95)90-37-34-56(90)70(100)89(20-3)59(41-50-28-26-46(8)27-29-50)68(98)83(13)43-60(91)79-53(63(93)80-54)33-31-49-30-32-51(52(75)40-49)74(76,77)78/h44-59,62H,18-43H2,1-17H3,(H,79,91)(H,80,93)(H,81,102)(H,82,94)/t46?,47-,48-,49?,50?,51?,52?,53-,54-,55-,56-,57-,58-,59-,62-/m0/s1.

What are the key properties of (3S,6S,9S,13S,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-22-butyl-25-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-32-ethyl-3,4,10,14,19,19,20,29-octamethyl-31-[(4-methylcyclohexyl)methyl]-9,16-bis(2-methylpropyl)-13-(piperidine-1-carbonyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-2,5,8,11,15,18,21,24,27,30,33-undecone?

(3S,6S,9S,13S,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-22-butyl-25-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-32-ethyl-3,4,10,14,19,19,20,29-octamethyl-31-[(4-methylcyclohexyl)methyl]-9,16-bis(2-methylpropyl)-13-(piperidine-1-carbonyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-2,5,8,11,15,18,21,24,27,30,33-undecone has a molecular weight of 1466.32 g/mol, XLogP of 7.27, 16 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,13S,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-22-butyl-25-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-32-ethyl-3,4,10,14,19,19,20,29-octamethyl-31-[(4-methylcyclohexyl)methyl]-9,16-bis(2-methylpropyl)-13-(piperidine-1-carbonyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-2,5,8,11,15,18,21,24,27,30,33-undecone is sourced from PubChem (CID 177259581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).