(6S,9S,13S,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-16-cyclohexyl-31-(cyclohexylmethyl)-4,10,14,17,23,29,32-heptamethyl-9-(2-methylpropyl)-22-[(6-methyl-3-pyridinyl)methyl]-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

C79H117ClF3N13O12 — CID 156692003

About (6S,9S,13S,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-16-cyclohexyl-31-(cyclohexylmethyl)-4,10,14,17,23,29,32-heptamethyl-9-(2-methylpropyl)-22-[(6-methyl-3-pyridinyl)methyl]-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)phenyl]ethyl]-16-cyclohexyl-31-(cyclohexylmethyl)-4,10,14,17,23,29,32-heptamethyl-9-(2-methylpropyl)-22-[(6-methyl-3-pyridinyl)methyl]-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 156692003) has the molecular formula C79H117ClF3N13O12 and a molecular weight of 1533.33 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)phenyl]ethyl]-16-cyclohexyl-31-(cyclohexylmethyl)-4,10,14,17,23,29,32-heptamethyl-9-(2-methylpropyl)-22-[(6-methyl-3-pyridinyl)methyl]-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)phenyl]ethyl]-16-cyclohexyl-31-(cyclohexylmethyl)-4,10,14,17,23,29,32-heptamethyl-9-(2-methylpropyl)-22-[(6-methyl-3-pyridinyl)methyl]-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: 156692003
• Molecular Formula: C79H117ClF3N13O12
• Molecular Weight: 1533.33 g/mol
• Exact Mass: 1531.86
• IUPAC Name: (6S,9S,13S,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-16-cyclohexyl-31-(cyclohexylmethyl)-4,10,14,17,23,29,32-heptamethyl-9-(2-methylpropyl)-22-[(6-methyl-3-pyridinyl)methyl]-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](Cc2ccc(C)nc2)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/C79H117ClF3N13O12/c1-13-50(4)67-75(106)89(7)48-66(99)96-40-35-59(96)73(104)92(10)62(43-52-25-17-14-18-26-52)72(103)88(6)47-64(97)85-58(34-32-53-31-33-56(57(80)42-53)79(81,82)83)71(102)91(9)61(44-54-30-29-51(5)84-46-54)70(101)87-78(36-21-22-37-78)77(108)94(12)68(55-27-19-15-20-28-55)76(107)93(11)63(74(105)95-38-23-16-24-39-95)45-65(98)90(8)60(41-49(2)3)69(100)86-67/h29-31,33,42,46,49-50,52,55,58-63,67-68H,13-28,32,34-41,43-45,47-48H2,1-12H3,(H,85,97)(H,86,100)(H,87,101)/t50-,58-,59-,60-,61-,62-,63-,67-,68-/m0/s1
• InChIKey: DIQJMVJEBMKDIA-NFNGZUBMSA-N
• XLogP: 7.35
• TPSA: 282.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1533.33
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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)phenyl]ethyl]-16-cyclohexyl-31-(cyclohexylmethyl)-4,10,14,17,23,29,32-heptamethyl-9-(2-methylpropyl)-22-[(6-methyl-3-pyridinyl)methyl]-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)phenyl]ethyl]-16-cyclohexyl-31-(cyclohexylmethyl)-4,10,14,17,23,29,32-heptamethyl-9-(2-methylpropyl)-22-[(6-methyl-3-pyridinyl)methyl]-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 156692003) is (6S,9S,13S,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-16-cyclohexyl-31-(cyclohexylmethyl)-4,10,14,17,23,29,32-heptamethyl-9-(2-methylpropyl)-22-[(6-methyl-3-pyridinyl)methyl]-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)phenyl]ethyl]-16-cyclohexyl-31-(cyclohexylmethyl)-4,10,14,17,23,29,32-heptamethyl-9-(2-methylpropyl)-22-[(6-methyl-3-pyridinyl)methyl]-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)phenyl]ethyl]-16-cyclohexyl-31-(cyclohexylmethyl)-4,10,14,17,23,29,32-heptamethyl-9-(2-methylpropyl)-22-[(6-methyl-3-pyridinyl)methyl]-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](Cc2ccc(C)nc2)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)phenyl]ethyl]-16-cyclohexyl-31-(cyclohexylmethyl)-4,10,14,17,23,29,32-heptamethyl-9-(2-methylpropyl)-22-[(6-methyl-3-pyridinyl)methyl]-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 DIQJMVJEBMKDIA-NFNGZUBMSA-N. The full InChI is InChI=1S/C79H117ClF3N13O12/c1-13-50(4)67-75(106)89(7)48-66(99)96-40-35-59(96)73(104)92(10)62(43-52-25-17-14-18-26-52)72(103)88(6)47-64(97)85-58(34-32-53-31-33-56(57(80)42-53)79(81,82)83)71(102)91(9)61(44-54-30-29-51(5)84-46-54)70(101)87-78(36-21-22-37-78)77(108)94(12)68(55-27-19-15-20-28-55)76(107)93(11)63(74(105)95-38-23-16-24-39-95)45-65(98)90(8)60(41-49(2)3)69(100)86-67/h29-31,33,42,46,49-50,52,55,58-63,67-68H,13-28,32,34-41,43-45,47-48H2,1-12H3,(H,85,97)(H,86,100)(H,87,101)/t50-,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)phenyl]ethyl]-16-cyclohexyl-31-(cyclohexylmethyl)-4,10,14,17,23,29,32-heptamethyl-9-(2-methylpropyl)-22-[(6-methyl-3-pyridinyl)methyl]-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)phenyl]ethyl]-16-cyclohexyl-31-(cyclohexylmethyl)-4,10,14,17,23,29,32-heptamethyl-9-(2-methylpropyl)-22-[(6-methyl-3-pyridinyl)methyl]-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 1533.33 g/mol, XLogP of 7.35, 13 rotatable bonds, 3 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)phenyl]ethyl]-16-cyclohexyl-31-(cyclohexylmethyl)-4,10,14,17,23,29,32-heptamethyl-9-(2-methylpropyl)-22-[(6-methyl-3-pyridinyl)methyl]-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 156692003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).