(3S,6S,9S,13S,16S,22R,25S,31S,34S)-22-benzyl-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-31-(cyclohexylmethyl)-3,4,10,14,17,23,29,32-octamethyl-9-(2-methylpropyl)-13-(piperidine-1-carbonyl)-16-propan-2-ylspiro[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

C77H114ClF3N12O12 — CID 156692148

About (3S,6S,9S,13S,16S,22R,25S,31S,34S)-22-benzyl-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-31-(cyclohexylmethyl)-3,4,10,14,17,23,29,32-octamethyl-9-(2-methylpropyl)-13-(piperidine-1-carbonyl)-16-propan-2-ylspiro[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,22R,25S,31S,34S)-22-benzyl-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-31-(cyclohexylmethyl)-3,4,10,14,17,23,29,32-octamethyl-9-(2-methylpropyl)-13-(piperidine-1-carbonyl)-16-propan-2-ylspiro[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 156692148) has the molecular formula C77H114ClF3N12O12 and a molecular weight of 1492.28 g/mol. Its IUPAC name is (3S,6S,9S,13S,16S,22R,25S,31S,34S)-22-benzyl-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-31-(cyclohexylmethyl)-3,4,10,14,17,23,29,32-octamethyl-9-(2-methylpropyl)-13-(piperidine-1-carbonyl)-16-propan-2-ylspiro[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,22R,25S,31S,34S)-22-benzyl-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-31-(cyclohexylmethyl)-3,4,10,14,17,23,29,32-octamethyl-9-(2-methylpropyl)-13-(piperidine-1-carbonyl)-16-propan-2-ylspiro[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: 156692148
• Molecular Formula: C77H114ClF3N12O12
• Molecular Weight: 1492.28 g/mol
• Exact Mass: 1490.83
• IUPAC Name: (3S,6S,9S,13S,16S,22R,25S,31S,34S)-22-benzyl-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-31-(cyclohexylmethyl)-3,4,10,14,17,23,29,32-octamethyl-9-(2-methylpropyl)-13-(piperidine-1-carbonyl)-16-propan-2-ylspiro[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](C(C)C)N(C)C(=O)C2(CCCC2)NC(=O)[C@@H](Cc2ccccc2)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)[C@H](C)N(C)C1=O
• InChI: InChI=1S/C77H114ClF3N12O12/c1-15-49(6)64-73(103)86(9)50(7)68(98)93-40-35-57(93)71(101)89(12)60(44-52-29-21-17-22-30-52)70(100)85(8)46-62(94)82-56(34-32-53-31-33-54(55(78)42-53)77(79,80)81)69(99)88(11)59(43-51-27-19-16-20-28-51)67(97)84-76(36-23-24-37-76)75(105)91(14)65(48(4)5)74(104)90(13)61(72(102)92-38-25-18-26-39-92)45-63(95)87(10)58(41-47(2)3)66(96)83-64/h16,19-20,27-28,31,33,42,47-50,52,56-61,64-65H,15,17-18,21-26,29-30,32,34-41,43-46H2,1-14H3,(H,82,94)(H,83,96)(H,84,97)/t49-,50-,56-,57-,58-,59+,60-,61-,64-,65-/m0/s1
• InChIKey: PMJZPPQSYLIVIQ-GVDUMPTNSA-N
• XLogP: 7.11
• TPSA: 270.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1492.28
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,13S,16S,22R,25S,31S,34S)-22-benzyl-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-31-(cyclohexylmethyl)-3,4,10,14,17,23,29,32-octamethyl-9-(2-methylpropyl)-13-(piperidine-1-carbonyl)-16-propan-2-ylspiro[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,22R,25S,31S,34S)-22-benzyl-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-31-(cyclohexylmethyl)-3,4,10,14,17,23,29,32-octamethyl-9-(2-methylpropyl)-13-(piperidine-1-carbonyl)-16-propan-2-ylspiro[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 156692148) is (3S,6S,9S,13S,16S,22R,25S,31S,34S)-22-benzyl-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-31-(cyclohexylmethyl)-3,4,10,14,17,23,29,32-octamethyl-9-(2-methylpropyl)-13-(piperidine-1-carbonyl)-16-propan-2-ylspiro[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,22R,25S,31S,34S)-22-benzyl-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-31-(cyclohexylmethyl)-3,4,10,14,17,23,29,32-octamethyl-9-(2-methylpropyl)-13-(piperidine-1-carbonyl)-16-propan-2-ylspiro[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,22R,25S,31S,34S)-22-benzyl-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-31-(cyclohexylmethyl)-3,4,10,14,17,23,29,32-octamethyl-9-(2-methylpropyl)-13-(piperidine-1-carbonyl)-16-propan-2-ylspiro[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](C(C)C)N(C)C(=O)C2(CCCC2)NC(=O)[C@@H](Cc2ccccc2)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)[C@H](C)N(C)C1=O.

What is the InChIKey of (3S,6S,9S,13S,16S,22R,25S,31S,34S)-22-benzyl-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-31-(cyclohexylmethyl)-3,4,10,14,17,23,29,32-octamethyl-9-(2-methylpropyl)-13-(piperidine-1-carbonyl)-16-propan-2-ylspiro[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 PMJZPPQSYLIVIQ-GVDUMPTNSA-N. The full InChI is InChI=1S/C77H114ClF3N12O12/c1-15-49(6)64-73(103)86(9)50(7)68(98)93-40-35-57(93)71(101)89(12)60(44-52-29-21-17-22-30-52)70(100)85(8)46-62(94)82-56(34-32-53-31-33-54(55(78)42-53)77(79,80)81)69(99)88(11)59(43-51-27-19-16-20-28-51)67(97)84-76(36-23-24-37-76)75(105)91(14)65(48(4)5)74(104)90(13)61(72(102)92-38-25-18-26-39-92)45-63(95)87(10)58(41-47(2)3)66(96)83-64/h16,19-20,27-28,31,33,42,47-50,52,56-61,64-65H,15,17-18,21-26,29-30,32,34-41,43-46H2,1-14H3,(H,82,94)(H,83,96)(H,84,97)/t49-,50-,56-,57-,58-,59+,60-,61-,64-,65-/m0/s1.

What are the key properties of (3S,6S,9S,13S,16S,22R,25S,31S,34S)-22-benzyl-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-31-(cyclohexylmethyl)-3,4,10,14,17,23,29,32-octamethyl-9-(2-methylpropyl)-13-(piperidine-1-carbonyl)-16-propan-2-ylspiro[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,22R,25S,31S,34S)-22-benzyl-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-31-(cyclohexylmethyl)-3,4,10,14,17,23,29,32-octamethyl-9-(2-methylpropyl)-13-(piperidine-1-carbonyl)-16-propan-2-ylspiro[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 1492.28 g/mol, XLogP of 7.11, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,13S,16S,22R,25S,31S,34S)-22-benzyl-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-31-(cyclohexylmethyl)-3,4,10,14,17,23,29,32-octamethyl-9-(2-methylpropyl)-13-(piperidine-1-carbonyl)-16-propan-2-ylspiro[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 156692148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).