(3S,6S,9S,13S,16S,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-16,31-di(cyclobutyl)-23-cyclohexyl-3,4,9,10,14,17,19,19,20,29,32-undecamethyl-13-(piperidine-1-carbonyl)-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

C69H110ClF3N12O12 — CID 176839223

About (3S,6S,9S,13S,16S,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-16,31-di(cyclobutyl)-23-cyclohexyl-3,4,9,10,14,17,19,19,20,29,32-undecamethyl-13-(piperidine-1-carbonyl)-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

(3S,6S,9S,13S,16S,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-16,31-di(cyclobutyl)-23-cyclohexyl-3,4,9,10,14,17,19,19,20,29,32-undecamethyl-13-(piperidine-1-carbonyl)-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 176839223) has the molecular formula C69H110ClF3N12O12 and a molecular weight of 1392.16 g/mol. Its IUPAC name is (3S,6S,9S,13S,16S,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-16,31-di(cyclobutyl)-23-cyclohexyl-3,4,9,10,14,17,19,19,20,29,32-undecamethyl-13-(piperidine-1-carbonyl)-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: (3S,6S,9S,13S,16S,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-16,31-di(cyclobutyl)-23-cyclohexyl-3,4,9,10,14,17,19,19,20,29,32-undecamethyl-13-(piperidine-1-carbonyl)-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: 176839223
• Molecular Formula: C69H110ClF3N12O12
• Molecular Weight: 1392.16 g/mol
• Exact Mass: 1390.80
• IUPAC Name: (3S,6S,9S,13S,16S,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-16,31-di(cyclobutyl)-23-cyclohexyl-3,4,9,10,14,17,19,19,20,29,32-undecamethyl-13-(piperidine-1-carbonyl)-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](C)N(C)C(=O)C[C@@H](C(=O)N2CCCCC2)N(C)C(=O)[C@H](C2CCC2)N(C)C(=O)C(C)(C)N(C)C(=O)CN(C2CCCCC2)C(=O)[C@H](CCC2CCC(C(F)(F)F)C(Cl)C2)NC(=O)CN(C)C(=O)[C@H](C2CCC2)N(C)C(=O)[C@@H]2CCN2C(=O)[C@H](C)N(C)C1=O
• InChI: InChI=1S/C69H110ClF3N12O12/c1-14-41(2)56-64(94)78(9)43(4)60(90)84-36-33-51(84)62(92)80(11)57(45-23-21-24-45)65(95)76(7)39-53(86)74-50(32-30-44-29-31-48(49(70)37-44)69(71,72)73)61(91)85(47-27-17-15-18-28-47)40-55(88)82(13)68(5,6)67(97)81(12)58(46-25-22-26-46)66(96)79(10)52(63(93)83-34-19-16-20-35-83)38-54(87)77(8)42(3)59(89)75-56/h41-52,56-58H,14-40H2,1-13H3,(H,74,86)(H,75,89)/t41-,42-,43-,44?,48?,49?,50-,51-,52-,56-,57-,58-/m0/s1
• InChIKey: RQANHDONFACSJP-LORDSLLWSA-N
• XLogP: 5.02
• TPSA: 261.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1392.16
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,13S,16S,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-16,31-di(cyclobutyl)-23-cyclohexyl-3,4,9,10,14,17,19,19,20,29,32-undecamethyl-13-(piperidine-1-carbonyl)-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 (3S,6S,9S,13S,16S,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-16,31-di(cyclobutyl)-23-cyclohexyl-3,4,9,10,14,17,19,19,20,29,32-undecamethyl-13-(piperidine-1-carbonyl)-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 176839223) is (3S,6S,9S,13S,16S,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-16,31-di(cyclobutyl)-23-cyclohexyl-3,4,9,10,14,17,19,19,20,29,32-undecamethyl-13-(piperidine-1-carbonyl)-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 (3S,6S,9S,13S,16S,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-16,31-di(cyclobutyl)-23-cyclohexyl-3,4,9,10,14,17,19,19,20,29,32-undecamethyl-13-(piperidine-1-carbonyl)-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 (3S,6S,9S,13S,16S,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-16,31-di(cyclobutyl)-23-cyclohexyl-3,4,9,10,14,17,19,19,20,29,32-undecamethyl-13-(piperidine-1-carbonyl)-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](C)N(C)C(=O)C[C@@H](C(=O)N2CCCCC2)N(C)C(=O)[C@H](C2CCC2)N(C)C(=O)C(C)(C)N(C)C(=O)CN(C2CCCCC2)C(=O)[C@H](CCC2CCC(C(F)(F)F)C(Cl)C2)NC(=O)CN(C)C(=O)[C@H](C2CCC2)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,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-16,31-di(cyclobutyl)-23-cyclohexyl-3,4,9,10,14,17,19,19,20,29,32-undecamethyl-13-(piperidine-1-carbonyl)-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 RQANHDONFACSJP-LORDSLLWSA-N. The full InChI is InChI=1S/C69H110ClF3N12O12/c1-14-41(2)56-64(94)78(9)43(4)60(90)84-36-33-51(84)62(92)80(11)57(45-23-21-24-45)65(95)76(7)39-53(86)74-50(32-30-44-29-31-48(49(70)37-44)69(71,72)73)61(91)85(47-27-17-15-18-28-47)40-55(88)82(13)68(5,6)67(97)81(12)58(46-25-22-26-46)66(96)79(10)52(63(93)83-34-19-16-20-35-83)38-54(87)77(8)42(3)59(89)75-56/h41-52,56-58H,14-40H2,1-13H3,(H,74,86)(H,75,89)/t41-,42-,43-,44?,48?,49?,50-,51-,52-,56-,57-,58-/m0/s1.

What are the key properties of (3S,6S,9S,13S,16S,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-16,31-di(cyclobutyl)-23-cyclohexyl-3,4,9,10,14,17,19,19,20,29,32-undecamethyl-13-(piperidine-1-carbonyl)-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?

(3S,6S,9S,13S,16S,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-16,31-di(cyclobutyl)-23-cyclohexyl-3,4,9,10,14,17,19,19,20,29,32-undecamethyl-13-(piperidine-1-carbonyl)-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 1392.16 g/mol, XLogP of 5.02, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,13S,16S,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-16,31-di(cyclobutyl)-23-cyclohexyl-3,4,9,10,14,17,19,19,20,29,32-undecamethyl-13-(piperidine-1-carbonyl)-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 176839223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).