2-[[(6S,9S,13R,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-4-ethyl-10,13,17,19,19,23,29,32-octamethyl-31-(3-methylbutoxymethyl)-9,16-bis(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxo-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontan-22-yl]methoxy]-N-tert-butylacetamide

C69H112ClF3N12O14 — CID 156692265

About 2-[[(6S,9S,13R,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-4-ethyl-10,13,17,19,19,23,29,32-octamethyl-31-(3-methylbutoxymethyl)-9,16-bis(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxo-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontan-22-yl]methoxy]-N-tert-butylacetamide

2-[[(6S,9S,13R,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-4-ethyl-10,13,17,19,19,23,29,32-octamethyl-31-(3-methylbutoxymethyl)-9,16-bis(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxo-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontan-22-yl]methoxy]-N-tert-butylacetamide (PubChem CID 156692265) has the molecular formula C69H112ClF3N12O14 and a molecular weight of 1426.17 g/mol. Its IUPAC name is 2-[[(6S,9S,13R,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-4-ethyl-10,13,17,19,19,23,29,32-octamethyl-31-(3-methylbutoxymethyl)-9,16-bis(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxo-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontan-22-yl]methoxy]-N-tert-butylacetamide.

Molecular Properties

• Compound Name: 2-[[(6S,9S,13R,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-4-ethyl-10,13,17,19,19,23,29,32-octamethyl-31-(3-methylbutoxymethyl)-9,16-bis(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxo-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontan-22-yl]methoxy]-N-tert-butylacetamide
• PubChem CID: 156692265
• Molecular Formula: C69H112ClF3N12O14
• Molecular Weight: 1426.17 g/mol
• Exact Mass: 1424.81
• IUPAC Name: 2-[[(6S,9S,13R,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-4-ethyl-10,13,17,19,19,23,29,32-octamethyl-31-(3-methylbutoxymethyl)-9,16-bis(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxo-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontan-22-yl]methoxy]-N-tert-butylacetamide
• SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)C(C)(C)NC(=O)[C@H](COCC(=O)NC(C)(C)C)N(C)C(=O)[C@H](CCc2ccc(C(F)(F)F)c(Cl)c2)NC(=O)CN(C)C(=O)[C@H](COCCC(C)C)N(C)C(=O)[C@@H]2CCN2C(=O)CN(CC)C1=O
• InChI: InChI=1S/C69H112ClF3N12O14/c1-21-43(9)58-65(96)84(22-2)36-57(89)85-29-27-49(85)64(95)82(19)53(38-98-30-28-40(3)4)63(94)79(16)35-54(86)75-48(26-24-45-23-25-46(47(70)34-45)69(71,72)73)62(93)81(18)52(37-99-39-55(87)77-67(11,12)13)61(92)78-68(14,15)66(97)83(20)51(32-42(7)8)59(90)74-44(10)33-56(88)80(17)50(31-41(5)6)60(91)76-58/h23,25,34,40-44,48-53,58H,21-22,24,26-33,35-39H2,1-20H3,(H,74,90)(H,75,86)(H,76,91)(H,77,87)(H,78,92)/t43-,44+,48-,49-,50-,51-,52-,53-,58-/m0/s1
• InChIKey: ZXCYUCAJFIDHMA-LXRUXYQYSA-N
• XLogP: 4.41
• TPSA: 306.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1426.17
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(6S,9S,13R,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-4-ethyl-10,13,17,19,19,23,29,32-octamethyl-31-(3-methylbutoxymethyl)-9,16-bis(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxo-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontan-22-yl]methoxy]-N-tert-butylacetamide?

The IUPAC name of 2-[[(6S,9S,13R,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-4-ethyl-10,13,17,19,19,23,29,32-octamethyl-31-(3-methylbutoxymethyl)-9,16-bis(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxo-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontan-22-yl]methoxy]-N-tert-butylacetamide (CID 156692265) is 2-[[(6S,9S,13R,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-4-ethyl-10,13,17,19,19,23,29,32-octamethyl-31-(3-methylbutoxymethyl)-9,16-bis(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxo-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontan-22-yl]methoxy]-N-tert-butylacetamide.

What is the SMILES notation for 2-[[(6S,9S,13R,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-4-ethyl-10,13,17,19,19,23,29,32-octamethyl-31-(3-methylbutoxymethyl)-9,16-bis(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxo-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontan-22-yl]methoxy]-N-tert-butylacetamide?

The canonical SMILES for 2-[[(6S,9S,13R,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-4-ethyl-10,13,17,19,19,23,29,32-octamethyl-31-(3-methylbutoxymethyl)-9,16-bis(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxo-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontan-22-yl]methoxy]-N-tert-butylacetamide is CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)C(C)(C)NC(=O)[C@H](COCC(=O)NC(C)(C)C)N(C)C(=O)[C@H](CCc2ccc(C(F)(F)F)c(Cl)c2)NC(=O)CN(C)C(=O)[C@H](COCCC(C)C)N(C)C(=O)[C@@H]2CCN2C(=O)CN(CC)C1=O.

What is the InChIKey of 2-[[(6S,9S,13R,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-4-ethyl-10,13,17,19,19,23,29,32-octamethyl-31-(3-methylbutoxymethyl)-9,16-bis(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxo-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontan-22-yl]methoxy]-N-tert-butylacetamide?

The InChIKey is ZXCYUCAJFIDHMA-LXRUXYQYSA-N. The full InChI is InChI=1S/C69H112ClF3N12O14/c1-21-43(9)58-65(96)84(22-2)36-57(89)85-29-27-49(85)64(95)82(19)53(38-98-30-28-40(3)4)63(94)79(16)35-54(86)75-48(26-24-45-23-25-46(47(70)34-45)69(71,72)73)62(93)81(18)52(37-99-39-55(87)77-67(11,12)13)61(92)78-68(14,15)66(97)83(20)51(32-42(7)8)59(90)74-44(10)33-56(88)80(17)50(31-41(5)6)60(91)76-58/h23,25,34,40-44,48-53,58H,21-22,24,26-33,35-39H2,1-20H3,(H,74,90)(H,75,86)(H,76,91)(H,77,87)(H,78,92)/t43-,44+,48-,49-,50-,51-,52-,53-,58-/m0/s1.

What are the key properties of 2-[[(6S,9S,13R,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-4-ethyl-10,13,17,19,19,23,29,32-octamethyl-31-(3-methylbutoxymethyl)-9,16-bis(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxo-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontan-22-yl]methoxy]-N-tert-butylacetamide?

2-[[(6S,9S,13R,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-4-ethyl-10,13,17,19,19,23,29,32-octamethyl-31-(3-methylbutoxymethyl)-9,16-bis(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxo-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontan-22-yl]methoxy]-N-tert-butylacetamide has a molecular weight of 1426.17 g/mol, XLogP of 4.41, 19 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(6S,9S,13R,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-4-ethyl-10,13,17,19,19,23,29,32-octamethyl-31-(3-methylbutoxymethyl)-9,16-bis(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxo-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontan-22-yl]methoxy]-N-tert-butylacetamide is sourced from PubChem (CID 156692265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).