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

C70H108ClF3N12O12 — CID 156690960

About (3S,6S,9S,13S,16S,22R,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-31-(cyclohexylmethyl)-3,4,10,14,17,22,29,32-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)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-31-(cyclohexylmethyl)-3,4,10,14,17,22,29,32-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 156690960) has the molecular formula C70H108ClF3N12O12 and a molecular weight of 1402.15 g/mol. Its IUPAC name is (3S,6S,9S,13S,16S,22R,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-31-(cyclohexylmethyl)-3,4,10,14,17,22,29,32-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)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-31-(cyclohexylmethyl)-3,4,10,14,17,22,29,32-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: 156690960
• Molecular Formula: C70H108ClF3N12O12
• Molecular Weight: 1402.15 g/mol
• Exact Mass: 1400.79
• IUPAC Name: (3S,6S,9S,13S,16S,22R,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-31-(cyclohexylmethyl)-3,4,10,14,17,22,29,32-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](C)NC(=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/C70H108ClF3N12O12/c1-15-43(6)57-66(96)80(10)45(8)62(92)86-35-30-51(86)64(94)82(12)53(38-46-24-18-16-19-25-46)63(93)79(9)40-55(87)76-50(29-27-47-26-28-48(49(71)37-47)70(72,73)74)60(90)75-44(7)59(89)78-69(31-20-21-32-69)68(98)84(14)58(42(4)5)67(97)83(13)54(65(95)85-33-22-17-23-34-85)39-56(88)81(11)52(36-41(2)3)61(91)77-57/h26,28,37,41-46,50-54,57-58H,15-25,27,29-36,38-40H2,1-14H3,(H,75,90)(H,76,87)(H,77,91)(H,78,89)/t43-,44+,45-,50-,51-,52-,53-,54-,57-,58-/m0/s1
• InChIKey: OCGUMVQIFPRMOK-UWTMLKAISA-N
• XLogP: 5.54
• TPSA: 278.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1402.15
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,13S,16S,22R,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-31-(cyclohexylmethyl)-3,4,10,14,17,22,29,32-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)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-31-(cyclohexylmethyl)-3,4,10,14,17,22,29,32-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 156690960) is (3S,6S,9S,13S,16S,22R,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-31-(cyclohexylmethyl)-3,4,10,14,17,22,29,32-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)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-31-(cyclohexylmethyl)-3,4,10,14,17,22,29,32-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)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-31-(cyclohexylmethyl)-3,4,10,14,17,22,29,32-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](C)NC(=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)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-31-(cyclohexylmethyl)-3,4,10,14,17,22,29,32-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 OCGUMVQIFPRMOK-UWTMLKAISA-N. The full InChI is InChI=1S/C70H108ClF3N12O12/c1-15-43(6)57-66(96)80(10)45(8)62(92)86-35-30-51(86)64(94)82(12)53(38-46-24-18-16-19-25-46)63(93)79(9)40-55(87)76-50(29-27-47-26-28-48(49(71)37-47)70(72,73)74)60(90)75-44(7)59(89)78-69(31-20-21-32-69)68(98)84(14)58(42(4)5)67(97)83(13)54(65(95)85-33-22-17-23-34-85)39-56(88)81(11)52(36-41(2)3)61(91)77-57/h26,28,37,41-46,50-54,57-58H,15-25,27,29-36,38-40H2,1-14H3,(H,75,90)(H,76,87)(H,77,91)(H,78,89)/t43-,44+,45-,50-,51-,52-,53-,54-,57-,58-/m0/s1.

What are the key properties of (3S,6S,9S,13S,16S,22R,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-31-(cyclohexylmethyl)-3,4,10,14,17,22,29,32-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)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-31-(cyclohexylmethyl)-3,4,10,14,17,22,29,32-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 1402.15 g/mol, XLogP of 5.54, 11 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,22R,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-31-(cyclohexylmethyl)-3,4,10,14,17,22,29,32-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 156690960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).