(3S,6S,9S,13S,16S,22S,25S,31S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-16-cyclohexyl-31-(cyclohexylmethyl)-3,4,10,14,17,23,29,32-octamethyl-9-(2-methylpropyl)-13-(piperidine-1-carbonyl)-22-(pyridin-4-ylmethyl)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 171917296

About (3S,6S,9S,13S,16S,22S,25S,31S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-16-cyclohexyl-31-(cyclohexylmethyl)-3,4,10,14,17,23,29,32-octamethyl-9-(2-methylpropyl)-13-(piperidine-1-carbonyl)-22-(pyridin-4-ylmethyl)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

(3S,6S,9S,13S,16S,22S,25S,31S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-16-cyclohexyl-31-(cyclohexylmethyl)-3,4,10,14,17,23,29,32-octamethyl-9-(2-methylpropyl)-13-(piperidine-1-carbonyl)-22-(pyridin-4-ylmethyl)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 171917296) has the molecular formula C79H117ClF3N13O12 and a molecular weight of 1533.33 g/mol. Its IUPAC name is (3S,6S,9S,13S,16S,22S,25S,31S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-16-cyclohexyl-31-(cyclohexylmethyl)-3,4,10,14,17,23,29,32-octamethyl-9-(2-methylpropyl)-13-(piperidine-1-carbonyl)-22-(pyridin-4-ylmethyl)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: (3S,6S,9S,13S,16S,22S,25S,31S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-16-cyclohexyl-31-(cyclohexylmethyl)-3,4,10,14,17,23,29,32-octamethyl-9-(2-methylpropyl)-13-(piperidine-1-carbonyl)-22-(pyridin-4-ylmethyl)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: 171917296
• Molecular Formula: C79H117ClF3N13O12
• Molecular Weight: 1533.33 g/mol
• Exact Mass: 1531.86
• IUPAC Name: (3S,6S,9S,13S,16S,22S,25S,31S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-16-cyclohexyl-31-(cyclohexylmethyl)-3,4,10,14,17,23,29,32-octamethyl-9-(2-methylpropyl)-13-(piperidine-1-carbonyl)-22-(pyridin-4-ylmethyl)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](Cc2ccncc2)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)C2CCN2C(=O)[C@H](C)N(C)C1=O
• InChI: InChI=1S/C79H117ClF3N13O12/c1-13-50(4)66-75(106)89(7)51(5)70(101)96-42-35-59(96)73(104)92(10)62(46-52-25-17-14-18-26-52)72(103)88(6)48-64(97)85-58(32-30-53-29-31-56(57(80)44-53)79(81,82)83)71(102)91(9)61(45-54-33-38-84-39-34-54)69(100)87-78(36-21-22-37-78)77(108)94(12)67(55-27-19-15-20-28-55)76(107)93(11)63(74(105)95-40-23-16-24-41-95)47-65(98)90(8)60(43-49(2)3)68(99)86-66/h29,31,33-34,38-39,44,49-52,55,58-63,66-67H,13-28,30,32,35-37,40-43,45-48H2,1-12H3,(H,85,97)(H,86,99)(H,87,100)/t50-,51-,58-,59?,60-,61-,62-,63-,66-,67-/m0/s1
• InChIKey: YFYMBMUKSZSLNL-NTFYGARDSA-N
• XLogP: 7.43
• 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	7.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,13S,16S,22S,25S,31S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-16-cyclohexyl-31-(cyclohexylmethyl)-3,4,10,14,17,23,29,32-octamethyl-9-(2-methylpropyl)-13-(piperidine-1-carbonyl)-22-(pyridin-4-ylmethyl)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 (3S,6S,9S,13S,16S,22S,25S,31S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-16-cyclohexyl-31-(cyclohexylmethyl)-3,4,10,14,17,23,29,32-octamethyl-9-(2-methylpropyl)-13-(piperidine-1-carbonyl)-22-(pyridin-4-ylmethyl)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 171917296) is (3S,6S,9S,13S,16S,22S,25S,31S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-16-cyclohexyl-31-(cyclohexylmethyl)-3,4,10,14,17,23,29,32-octamethyl-9-(2-methylpropyl)-13-(piperidine-1-carbonyl)-22-(pyridin-4-ylmethyl)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 (3S,6S,9S,13S,16S,22S,25S,31S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-16-cyclohexyl-31-(cyclohexylmethyl)-3,4,10,14,17,23,29,32-octamethyl-9-(2-methylpropyl)-13-(piperidine-1-carbonyl)-22-(pyridin-4-ylmethyl)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 (3S,6S,9S,13S,16S,22S,25S,31S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-16-cyclohexyl-31-(cyclohexylmethyl)-3,4,10,14,17,23,29,32-octamethyl-9-(2-methylpropyl)-13-(piperidine-1-carbonyl)-22-(pyridin-4-ylmethyl)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](Cc2ccncc2)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)C2CCN2C(=O)[C@H](C)N(C)C1=O.

What is the InChIKey of (3S,6S,9S,13S,16S,22S,25S,31S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-16-cyclohexyl-31-(cyclohexylmethyl)-3,4,10,14,17,23,29,32-octamethyl-9-(2-methylpropyl)-13-(piperidine-1-carbonyl)-22-(pyridin-4-ylmethyl)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 YFYMBMUKSZSLNL-NTFYGARDSA-N. The full InChI is InChI=1S/C79H117ClF3N13O12/c1-13-50(4)66-75(106)89(7)51(5)70(101)96-42-35-59(96)73(104)92(10)62(46-52-25-17-14-18-26-52)72(103)88(6)48-64(97)85-58(32-30-53-29-31-56(57(80)44-53)79(81,82)83)71(102)91(9)61(45-54-33-38-84-39-34-54)69(100)87-78(36-21-22-37-78)77(108)94(12)67(55-27-19-15-20-28-55)76(107)93(11)63(74(105)95-40-23-16-24-41-95)47-65(98)90(8)60(43-49(2)3)68(99)86-66/h29,31,33-34,38-39,44,49-52,55,58-63,66-67H,13-28,30,32,35-37,40-43,45-48H2,1-12H3,(H,85,97)(H,86,99)(H,87,100)/t50-,51-,58-,59?,60-,61-,62-,63-,66-,67-/m0/s1.

What are the key properties of (3S,6S,9S,13S,16S,22S,25S,31S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-16-cyclohexyl-31-(cyclohexylmethyl)-3,4,10,14,17,23,29,32-octamethyl-9-(2-methylpropyl)-13-(piperidine-1-carbonyl)-22-(pyridin-4-ylmethyl)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?

(3S,6S,9S,13S,16S,22S,25S,31S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-16-cyclohexyl-31-(cyclohexylmethyl)-3,4,10,14,17,23,29,32-octamethyl-9-(2-methylpropyl)-13-(piperidine-1-carbonyl)-22-(pyridin-4-ylmethyl)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 7.43, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,13S,16S,22S,25S,31S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-16-cyclohexyl-31-(cyclohexylmethyl)-3,4,10,14,17,23,29,32-octamethyl-9-(2-methylpropyl)-13-(piperidine-1-carbonyl)-22-(pyridin-4-ylmethyl)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 171917296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).