(6S,9S,13R,16S,22S,25S,28R,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-4,10,13,14,19,19,20,28,29,32-decamethyl-31-[(4-methylcyclohexyl)methyl]-9,16,22-tris(2-methylpropyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-2,5,8,11,15,18,21,24,27,30,33-undecone

C68H115ClF3N11O11 — CID 176840571

About (6S,9S,13R,16S,22S,25S,28R,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-4,10,13,14,19,19,20,28,29,32-decamethyl-31-[(4-methylcyclohexyl)methyl]-9,16,22-tris(2-methylpropyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-2,5,8,11,15,18,21,24,27,30,33-undecone

(6S,9S,13R,16S,22S,25S,28R,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-4,10,13,14,19,19,20,28,29,32-decamethyl-31-[(4-methylcyclohexyl)methyl]-9,16,22-tris(2-methylpropyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-2,5,8,11,15,18,21,24,27,30,33-undecone (PubChem CID 176840571) has the molecular formula C68H115ClF3N11O11 and a molecular weight of 1355.18 g/mol. Its IUPAC name is (6S,9S,13R,16S,22S,25S,28R,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-4,10,13,14,19,19,20,28,29,32-decamethyl-31-[(4-methylcyclohexyl)methyl]-9,16,22-tris(2-methylpropyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-2,5,8,11,15,18,21,24,27,30,33-undecone.

Molecular Properties

• Compound Name: (6S,9S,13R,16S,22S,25S,28R,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-4,10,13,14,19,19,20,28,29,32-decamethyl-31-[(4-methylcyclohexyl)methyl]-9,16,22-tris(2-methylpropyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-2,5,8,11,15,18,21,24,27,30,33-undecone
• PubChem CID: 176840571
• Molecular Formula: C68H115ClF3N11O11
• Molecular Weight: 1355.18 g/mol
• Exact Mass: 1353.84
• IUPAC Name: (6S,9S,13R,16S,22S,25S,28R,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-4,10,13,14,19,19,20,28,29,32-decamethyl-31-[(4-methylcyclohexyl)methyl]-9,16,22-tris(2-methylpropyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-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)N(C)C(=O)[C@H](CC(C)C)NC(=O)C(C)(C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC2CCC(C(F)(F)F)C(Cl)C2)NC(=O)[C@@H](C)N(C)C(=O)[C@H](CC2CCC(C)CC2)N(C)C(=O)[C@@H]2CCN2C(=O)CN(C)C1=O
• InChI: InChI=1S/C68H115ClF3N11O11/c1-20-42(9)57-65(93)77(14)37-56(85)83-30-29-52(83)63(91)81(18)54(36-46-23-21-41(8)22-24-46)64(92)79(16)44(11)58(86)73-49(28-26-45-25-27-47(48(69)35-45)68(70,71)72)59(87)74-51(32-39(4)5)62(90)82(19)67(12,13)66(94)75-50(31-38(2)3)61(89)78(15)43(10)34-55(84)80(17)53(33-40(6)7)60(88)76-57/h38-54,57H,20-37H2,1-19H3,(H,73,86)(H,74,87)(H,75,94)(H,76,88)/t41?,42-,43+,44+,45?,46?,47?,48?,49-,50-,51-,52-,53-,54-,57-/m0/s1
• InChIKey: KPYCBCLZUMQEQY-WHHQDGJLSA-N
• XLogP: 6.74
• TPSA: 258.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1355.18
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S,9S,13R,16S,22S,25S,28R,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-4,10,13,14,19,19,20,28,29,32-decamethyl-31-[(4-methylcyclohexyl)methyl]-9,16,22-tris(2-methylpropyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-2,5,8,11,15,18,21,24,27,30,33-undecone?

The IUPAC name of (6S,9S,13R,16S,22S,25S,28R,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-4,10,13,14,19,19,20,28,29,32-decamethyl-31-[(4-methylcyclohexyl)methyl]-9,16,22-tris(2-methylpropyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-2,5,8,11,15,18,21,24,27,30,33-undecone (CID 176840571) is (6S,9S,13R,16S,22S,25S,28R,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-4,10,13,14,19,19,20,28,29,32-decamethyl-31-[(4-methylcyclohexyl)methyl]-9,16,22-tris(2-methylpropyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-2,5,8,11,15,18,21,24,27,30,33-undecone.

What is the SMILES notation for (6S,9S,13R,16S,22S,25S,28R,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-4,10,13,14,19,19,20,28,29,32-decamethyl-31-[(4-methylcyclohexyl)methyl]-9,16,22-tris(2-methylpropyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-2,5,8,11,15,18,21,24,27,30,33-undecone?

The canonical SMILES for (6S,9S,13R,16S,22S,25S,28R,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-4,10,13,14,19,19,20,28,29,32-decamethyl-31-[(4-methylcyclohexyl)methyl]-9,16,22-tris(2-methylpropyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-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)N(C)C(=O)[C@H](CC(C)C)NC(=O)C(C)(C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC2CCC(C(F)(F)F)C(Cl)C2)NC(=O)[C@@H](C)N(C)C(=O)[C@H](CC2CCC(C)CC2)N(C)C(=O)[C@@H]2CCN2C(=O)CN(C)C1=O.

What is the InChIKey of (6S,9S,13R,16S,22S,25S,28R,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-4,10,13,14,19,19,20,28,29,32-decamethyl-31-[(4-methylcyclohexyl)methyl]-9,16,22-tris(2-methylpropyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-2,5,8,11,15,18,21,24,27,30,33-undecone?

The InChIKey is KPYCBCLZUMQEQY-WHHQDGJLSA-N. The full InChI is InChI=1S/C68H115ClF3N11O11/c1-20-42(9)57-65(93)77(14)37-56(85)83-30-29-52(83)63(91)81(18)54(36-46-23-21-41(8)22-24-46)64(92)79(16)44(11)58(86)73-49(28-26-45-25-27-47(48(69)35-45)68(70,71)72)59(87)74-51(32-39(4)5)62(90)82(19)67(12,13)66(94)75-50(31-38(2)3)61(89)78(15)43(10)34-55(84)80(17)53(33-40(6)7)60(88)76-57/h38-54,57H,20-37H2,1-19H3,(H,73,86)(H,74,87)(H,75,94)(H,76,88)/t41?,42-,43+,44+,45?,46?,47?,48?,49-,50-,51-,52-,53-,54-,57-/m0/s1.

What are the key properties of (6S,9S,13R,16S,22S,25S,28R,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-4,10,13,14,19,19,20,28,29,32-decamethyl-31-[(4-methylcyclohexyl)methyl]-9,16,22-tris(2-methylpropyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-2,5,8,11,15,18,21,24,27,30,33-undecone?

(6S,9S,13R,16S,22S,25S,28R,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-4,10,13,14,19,19,20,28,29,32-decamethyl-31-[(4-methylcyclohexyl)methyl]-9,16,22-tris(2-methylpropyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-2,5,8,11,15,18,21,24,27,30,33-undecone has a molecular weight of 1355.18 g/mol, XLogP of 6.74, 13 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,28R,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-4,10,13,14,19,19,20,28,29,32-decamethyl-31-[(4-methylcyclohexyl)methyl]-9,16,22-tris(2-methylpropyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-2,5,8,11,15,18,21,24,27,30,33-undecone is sourced from PubChem (CID 176840571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).