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

C79H129ClF3N13O12 — CID 176839830

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

(6S,9S,13S,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-16-cyclohexyl-31-(cyclohexylmethyl)-4,10,14,17,23,29,32-heptamethyl-22-[(5-methylpiperidin-3-yl)methyl]-9-(2-methylpropyl)-13-(piperidine-1-carbonyl)spiro[1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-19,1'-cyclopentane]-2,5,8,11,15,18,21,24,27,30,33-undecone (PubChem CID 176839830) has the molecular formula C79H129ClF3N13O12 and a molecular weight of 1545.43 g/mol. Its IUPAC name is (6S,9S,13S,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-16-cyclohexyl-31-(cyclohexylmethyl)-4,10,14,17,23,29,32-heptamethyl-22-[(5-methylpiperidin-3-yl)methyl]-9-(2-methylpropyl)-13-(piperidine-1-carbonyl)spiro[1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-19,1'-cyclopentane]-2,5,8,11,15,18,21,24,27,30,33-undecone.

Molecular Properties

• Compound Name: (6S,9S,13S,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-16-cyclohexyl-31-(cyclohexylmethyl)-4,10,14,17,23,29,32-heptamethyl-22-[(5-methylpiperidin-3-yl)methyl]-9-(2-methylpropyl)-13-(piperidine-1-carbonyl)spiro[1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-19,1'-cyclopentane]-2,5,8,11,15,18,21,24,27,30,33-undecone
• PubChem CID: 176839830
• Molecular Formula: C79H129ClF3N13O12
• Molecular Weight: 1545.43 g/mol
• Exact Mass: 1543.95
• IUPAC Name: (6S,9S,13S,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-16-cyclohexyl-31-(cyclohexylmethyl)-4,10,14,17,23,29,32-heptamethyl-22-[(5-methylpiperidin-3-yl)methyl]-9-(2-methylpropyl)-13-(piperidine-1-carbonyl)spiro[1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-19,1'-cyclopentane]-2,5,8,11,15,18,21,24,27,30,33-undecone
• SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](C(=O)N2CCCCC2)N(C)C(=O)[C@H](C2CCCCC2)N(C)C(=O)C2(CCCC2)NC(=O)[C@H](CC2CNCC(C)C2)N(C)C(=O)[C@H](CCC2CCC(C(F)(F)F)C(Cl)C2)NC(=O)CN(C)C(=O)[C@H](CC2CCCCC2)N(C)C(=O)[C@@H]2CCN2C(=O)CN(C)C1=O
• InChI: InChI=1S/C79H129ClF3N13O12/c1-13-51(5)67-75(106)89(7)48-66(99)96-38-33-59(96)73(104)92(10)62(42-52-25-17-14-18-26-52)72(103)88(6)47-64(97)85-58(32-30-53-29-31-56(57(80)41-53)79(81,82)83)71(102)91(9)61(43-54-40-50(4)45-84-46-54)70(101)87-78(34-21-22-35-78)77(108)94(12)68(55-27-19-15-20-28-55)76(107)93(11)63(74(105)95-36-23-16-24-37-95)44-65(98)90(8)60(39-49(2)3)69(100)86-67/h49-63,67-68,84H,13-48H2,1-12H3,(H,85,97)(H,86,100)(H,87,101)/t50?,51-,53?,54?,56?,57?,58-,59-,60-,61-,62-,63-,67-,68-/m0/s1
• InChIKey: KVGCQDDUEXHVPW-CHGLRNQGSA-N
• XLogP: 7.10
• TPSA: 282.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1545.43
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (6S,9S,13S,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-16-cyclohexyl-31-(cyclohexylmethyl)-4,10,14,17,23,29,32-heptamethyl-22-[(5-methylpiperidin-3-yl)methyl]-9-(2-methylpropyl)-13-(piperidine-1-carbonyl)spiro[1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-19,1'-cyclopentane]-2,5,8,11,15,18,21,24,27,30,33-undecone (CID 176839830) is (6S,9S,13S,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-16-cyclohexyl-31-(cyclohexylmethyl)-4,10,14,17,23,29,32-heptamethyl-22-[(5-methylpiperidin-3-yl)methyl]-9-(2-methylpropyl)-13-(piperidine-1-carbonyl)spiro[1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-19,1'-cyclopentane]-2,5,8,11,15,18,21,24,27,30,33-undecone.

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

The canonical SMILES for (6S,9S,13S,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-16-cyclohexyl-31-(cyclohexylmethyl)-4,10,14,17,23,29,32-heptamethyl-22-[(5-methylpiperidin-3-yl)methyl]-9-(2-methylpropyl)-13-(piperidine-1-carbonyl)spiro[1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-19,1'-cyclopentane]-2,5,8,11,15,18,21,24,27,30,33-undecone is CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](C(=O)N2CCCCC2)N(C)C(=O)[C@H](C2CCCCC2)N(C)C(=O)C2(CCCC2)NC(=O)[C@H](CC2CNCC(C)C2)N(C)C(=O)[C@H](CCC2CCC(C(F)(F)F)C(Cl)C2)NC(=O)CN(C)C(=O)[C@H](CC2CCCCC2)N(C)C(=O)[C@@H]2CCN2C(=O)CN(C)C1=O.

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

The InChIKey is KVGCQDDUEXHVPW-CHGLRNQGSA-N. The full InChI is InChI=1S/C79H129ClF3N13O12/c1-13-51(5)67-75(106)89(7)48-66(99)96-38-33-59(96)73(104)92(10)62(42-52-25-17-14-18-26-52)72(103)88(6)47-64(97)85-58(32-30-53-29-31-56(57(80)41-53)79(81,82)83)71(102)91(9)61(43-54-40-50(4)45-84-46-54)70(101)87-78(34-21-22-35-78)77(108)94(12)68(55-27-19-15-20-28-55)76(107)93(11)63(74(105)95-36-23-16-24-37-95)44-65(98)90(8)60(39-49(2)3)69(100)86-67/h49-63,67-68,84H,13-48H2,1-12H3,(H,85,97)(H,86,100)(H,87,101)/t50?,51-,53?,54?,56?,57?,58-,59-,60-,61-,62-,63-,67-,68-/m0/s1.

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

(6S,9S,13S,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-16-cyclohexyl-31-(cyclohexylmethyl)-4,10,14,17,23,29,32-heptamethyl-22-[(5-methylpiperidin-3-yl)methyl]-9-(2-methylpropyl)-13-(piperidine-1-carbonyl)spiro[1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-19,1'-cyclopentane]-2,5,8,11,15,18,21,24,27,30,33-undecone has a molecular weight of 1545.43 g/mol, XLogP of 7.10, 13 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9S,13S,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-16-cyclohexyl-31-(cyclohexylmethyl)-4,10,14,17,23,29,32-heptamethyl-22-[(5-methylpiperidin-3-yl)methyl]-9-(2-methylpropyl)-13-(piperidine-1-carbonyl)spiro[1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-19,1'-cyclopentane]-2,5,8,11,15,18,21,24,27,30,33-undecone is sourced from PubChem (CID 176839830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).