(6S,9S,13R,16S,22S,25S,31S)-6-[(2S)-butan-2-yl]-31-[(4-chlorophenyl)methyl]-25-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-4,10,13,17,23,29,32-heptamethyl-16,22-bis(2-methylpropyl)-9-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

C67H98ClF4N11O11 — CID 171917134

About (6S,9S,13R,16S,22S,25S,31S)-6-[(2S)-butan-2-yl]-31-[(4-chlorophenyl)methyl]-25-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-4,10,13,17,23,29,32-heptamethyl-16,22-bis(2-methylpropyl)-9-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

(6S,9S,13R,16S,22S,25S,31S)-6-[(2S)-butan-2-yl]-31-[(4-chlorophenyl)methyl]-25-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-4,10,13,17,23,29,32-heptamethyl-16,22-bis(2-methylpropyl)-9-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 171917134) has the molecular formula C67H98ClF4N11O11 and a molecular weight of 1345.03 g/mol. Its IUPAC name is (6S,9S,13R,16S,22S,25S,31S)-6-[(2S)-butan-2-yl]-31-[(4-chlorophenyl)methyl]-25-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-4,10,13,17,23,29,32-heptamethyl-16,22-bis(2-methylpropyl)-9-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: (6S,9S,13R,16S,22S,25S,31S)-6-[(2S)-butan-2-yl]-31-[(4-chlorophenyl)methyl]-25-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-4,10,13,17,23,29,32-heptamethyl-16,22-bis(2-methylpropyl)-9-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: 171917134
• Molecular Formula: C67H98ClF4N11O11
• Molecular Weight: 1345.03 g/mol
• Exact Mass: 1343.71
• IUPAC Name: (6S,9S,13R,16S,22S,25S,31S)-6-[(2S)-butan-2-yl]-31-[(4-chlorophenyl)methyl]-25-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-4,10,13,17,23,29,32-heptamethyl-16,22-bis(2-methylpropyl)-9-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](C(C)C)N(C)C(=O)C[C@@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)C2(CCCC2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CCc2ccc(C(F)(F)F)c(F)c2)NC(=O)CN(C)C(=O)[C@H](Cc2ccc(Cl)cc2)N(C)C(=O)C2CCN2C(=O)CN(C)C1=O
• InChI: InChI=1S/C67H98ClF4N11O11/c1-16-41(8)56-64(93)78(11)37-55(86)83-30-27-49(83)63(92)80(13)52(35-44-19-23-45(68)24-20-44)62(91)77(10)36-53(84)74-48(26-22-43-21-25-46(47(69)34-43)67(70,71)72)61(90)79(12)51(32-39(4)5)59(88)76-66(28-17-18-29-66)65(94)81(14)50(31-38(2)3)58(87)73-42(9)33-54(85)82(15)57(40(6)7)60(89)75-56/h19-21,23-25,34,38-42,48-52,56-57H,16-18,22,26-33,35-37H2,1-15H3,(H,73,87)(H,74,84)(H,75,89)(H,76,88)/t41-,42+,48-,49?,50-,51-,52-,56-,57-/m0/s1
• InChIKey: JHDUZBVSOPCLHU-KWBGNYDLSA-N
• XLogP: 5.60
• TPSA: 258.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1345.03
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (6S,9S,13R,16S,22S,25S,31S)-6-[(2S)-butan-2-yl]-31-[(4-chlorophenyl)methyl]-25-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-4,10,13,17,23,29,32-heptamethyl-16,22-bis(2-methylpropyl)-9-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 (6S,9S,13R,16S,22S,25S,31S)-6-[(2S)-butan-2-yl]-31-[(4-chlorophenyl)methyl]-25-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-4,10,13,17,23,29,32-heptamethyl-16,22-bis(2-methylpropyl)-9-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 171917134) is (6S,9S,13R,16S,22S,25S,31S)-6-[(2S)-butan-2-yl]-31-[(4-chlorophenyl)methyl]-25-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-4,10,13,17,23,29,32-heptamethyl-16,22-bis(2-methylpropyl)-9-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 (6S,9S,13R,16S,22S,25S,31S)-6-[(2S)-butan-2-yl]-31-[(4-chlorophenyl)methyl]-25-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-4,10,13,17,23,29,32-heptamethyl-16,22-bis(2-methylpropyl)-9-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 (6S,9S,13R,16S,22S,25S,31S)-6-[(2S)-butan-2-yl]-31-[(4-chlorophenyl)methyl]-25-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-4,10,13,17,23,29,32-heptamethyl-16,22-bis(2-methylpropyl)-9-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](C(C)C)N(C)C(=O)C[C@@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)C2(CCCC2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CCc2ccc(C(F)(F)F)c(F)c2)NC(=O)CN(C)C(=O)[C@H](Cc2ccc(Cl)cc2)N(C)C(=O)C2CCN2C(=O)CN(C)C1=O.

What is the InChIKey of (6S,9S,13R,16S,22S,25S,31S)-6-[(2S)-butan-2-yl]-31-[(4-chlorophenyl)methyl]-25-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-4,10,13,17,23,29,32-heptamethyl-16,22-bis(2-methylpropyl)-9-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 JHDUZBVSOPCLHU-KWBGNYDLSA-N. The full InChI is InChI=1S/C67H98ClF4N11O11/c1-16-41(8)56-64(93)78(11)37-55(86)83-30-27-49(83)63(92)80(13)52(35-44-19-23-45(68)24-20-44)62(91)77(10)36-53(84)74-48(26-22-43-21-25-46(47(69)34-43)67(70,71)72)61(90)79(12)51(32-39(4)5)59(88)76-66(28-17-18-29-66)65(94)81(14)50(31-38(2)3)58(87)73-42(9)33-54(85)82(15)57(40(6)7)60(89)75-56/h19-21,23-25,34,38-42,48-52,56-57H,16-18,22,26-33,35-37H2,1-15H3,(H,73,87)(H,74,84)(H,75,89)(H,76,88)/t41-,42+,48-,49?,50-,51-,52-,56-,57-/m0/s1.

What are the key properties of (6S,9S,13R,16S,22S,25S,31S)-6-[(2S)-butan-2-yl]-31-[(4-chlorophenyl)methyl]-25-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-4,10,13,17,23,29,32-heptamethyl-16,22-bis(2-methylpropyl)-9-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?

(6S,9S,13R,16S,22S,25S,31S)-6-[(2S)-butan-2-yl]-31-[(4-chlorophenyl)methyl]-25-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-4,10,13,17,23,29,32-heptamethyl-16,22-bis(2-methylpropyl)-9-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 1345.03 g/mol, XLogP of 5.60, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9S,13R,16S,22S,25S,31S)-6-[(2S)-butan-2-yl]-31-[(4-chlorophenyl)methyl]-25-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-4,10,13,17,23,29,32-heptamethyl-16,22-bis(2-methylpropyl)-9-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 171917134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).