(3S,6S,9S,13S,16S,25S,31S,34S)-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-23-[2-(2-hydroxy-2-methylpropoxy)ethyl]-N,N,3,4,10,14,17,29,32-nonamethyl-31-[(4-methylphenyl)methyl]-9-(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxospiro[1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-19,1'-cyclopentane]-13-carboxamide

C74H112ClF3N12O14 — CID 156691151

About (3S,6S,9S,13S,16S,25S,31S,34S)-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-23-[2-(2-hydroxy-2-methylpropoxy)ethyl]-N,N,3,4,10,14,17,29,32-nonamethyl-31-[(4-methylphenyl)methyl]-9-(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxospiro[1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-19,1'-cyclopentane]-13-carboxamide

(3S,6S,9S,13S,16S,25S,31S,34S)-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-23-[2-(2-hydroxy-2-methylpropoxy)ethyl]-N,N,3,4,10,14,17,29,32-nonamethyl-31-[(4-methylphenyl)methyl]-9-(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxospiro[1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-19,1'-cyclopentane]-13-carboxamide (PubChem CID 156691151) has the molecular formula C74H112ClF3N12O14 and a molecular weight of 1486.23 g/mol. Its IUPAC name is (3S,6S,9S,13S,16S,25S,31S,34S)-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-23-[2-(2-hydroxy-2-methylpropoxy)ethyl]-N,N,3,4,10,14,17,29,32-nonamethyl-31-[(4-methylphenyl)methyl]-9-(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxospiro[1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-19,1'-cyclopentane]-13-carboxamide.

Molecular Properties

• Compound Name: (3S,6S,9S,13S,16S,25S,31S,34S)-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-23-[2-(2-hydroxy-2-methylpropoxy)ethyl]-N,N,3,4,10,14,17,29,32-nonamethyl-31-[(4-methylphenyl)methyl]-9-(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxospiro[1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-19,1'-cyclopentane]-13-carboxamide
• PubChem CID: 156691151
• Molecular Formula: C74H112ClF3N12O14
• Molecular Weight: 1486.23 g/mol
• Exact Mass: 1484.81
• IUPAC Name: (3S,6S,9S,13S,16S,25S,31S,34S)-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-23-[2-(2-hydroxy-2-methylpropoxy)ethyl]-N,N,3,4,10,14,17,29,32-nonamethyl-31-[(4-methylphenyl)methyl]-9-(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxospiro[1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-19,1'-cyclopentane]-13-carboxamide
• SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](C(=O)N(C)C)N(C)C(=O)[C@H]([C@@H](C)CC)N(C)C(=O)C2(CCCC2)NC(=O)CN(CCOCC(C)(C)O)C(=O)[C@H](CCc2ccc(C(F)(F)F)c(Cl)c2)NC(=O)CN(C)C(=O)[C@H](Cc2ccc(C)cc2)N(C)C(=O)[C@@H]2CCN2C(=O)[C@H](C)N(C)C1=O
• InChI: InChI=1S/C74H112ClF3N12O14/c1-19-46(6)61-69(100)84(14)48(8)64(95)90-34-31-54(90)68(99)86(16)56(39-50-25-23-45(5)24-26-50)67(98)83(13)41-58(91)79-53(30-28-49-27-29-51(52(75)38-49)74(76,77)78)65(96)89(35-36-104-43-72(9,10)103)42-59(92)81-73(32-21-22-33-73)71(102)88(18)62(47(7)20-2)70(101)87(17)57(66(97)82(11)12)40-60(93)85(15)55(37-44(3)4)63(94)80-61/h23-27,29,38,44,46-48,53-57,61-62,103H,19-22,28,30-37,39-43H2,1-18H3,(H,79,91)(H,80,94)(H,81,92)/t46-,47-,48-,53-,54-,55-,56-,57-,61-,62-/m0/s1
• InChIKey: VAAIISLIFWWTON-FFBHXIPPSA-N
• XLogP: 4.70
• TPSA: 299.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1486.23
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	4
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 (3S,6S,9S,13S,16S,25S,31S,34S)-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-23-[2-(2-hydroxy-2-methylpropoxy)ethyl]-N,N,3,4,10,14,17,29,32-nonamethyl-31-[(4-methylphenyl)methyl]-9-(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxospiro[1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-19,1'-cyclopentane]-13-carboxamide?

The IUPAC name of (3S,6S,9S,13S,16S,25S,31S,34S)-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-23-[2-(2-hydroxy-2-methylpropoxy)ethyl]-N,N,3,4,10,14,17,29,32-nonamethyl-31-[(4-methylphenyl)methyl]-9-(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxospiro[1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-19,1'-cyclopentane]-13-carboxamide (CID 156691151) is (3S,6S,9S,13S,16S,25S,31S,34S)-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-23-[2-(2-hydroxy-2-methylpropoxy)ethyl]-N,N,3,4,10,14,17,29,32-nonamethyl-31-[(4-methylphenyl)methyl]-9-(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxospiro[1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-19,1'-cyclopentane]-13-carboxamide.

What is the SMILES notation for (3S,6S,9S,13S,16S,25S,31S,34S)-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-23-[2-(2-hydroxy-2-methylpropoxy)ethyl]-N,N,3,4,10,14,17,29,32-nonamethyl-31-[(4-methylphenyl)methyl]-9-(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxospiro[1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-19,1'-cyclopentane]-13-carboxamide?

The canonical SMILES for (3S,6S,9S,13S,16S,25S,31S,34S)-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-23-[2-(2-hydroxy-2-methylpropoxy)ethyl]-N,N,3,4,10,14,17,29,32-nonamethyl-31-[(4-methylphenyl)methyl]-9-(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxospiro[1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-19,1'-cyclopentane]-13-carboxamide is CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](C(=O)N(C)C)N(C)C(=O)[C@H]([C@@H](C)CC)N(C)C(=O)C2(CCCC2)NC(=O)CN(CCOCC(C)(C)O)C(=O)[C@H](CCc2ccc(C(F)(F)F)c(Cl)c2)NC(=O)CN(C)C(=O)[C@H](Cc2ccc(C)cc2)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)-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-23-[2-(2-hydroxy-2-methylpropoxy)ethyl]-N,N,3,4,10,14,17,29,32-nonamethyl-31-[(4-methylphenyl)methyl]-9-(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxospiro[1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-19,1'-cyclopentane]-13-carboxamide?

The InChIKey is VAAIISLIFWWTON-FFBHXIPPSA-N. The full InChI is InChI=1S/C74H112ClF3N12O14/c1-19-46(6)61-69(100)84(14)48(8)64(95)90-34-31-54(90)68(99)86(16)56(39-50-25-23-45(5)24-26-50)67(98)83(13)41-58(91)79-53(30-28-49-27-29-51(52(75)38-49)74(76,77)78)65(96)89(35-36-104-43-72(9,10)103)42-59(92)81-73(32-21-22-33-73)71(102)88(18)62(47(7)20-2)70(101)87(17)57(66(97)82(11)12)40-60(93)85(15)55(37-44(3)4)63(94)80-61/h23-27,29,38,44,46-48,53-57,61-62,103H,19-22,28,30-37,39-43H2,1-18H3,(H,79,91)(H,80,94)(H,81,92)/t46-,47-,48-,53-,54-,55-,56-,57-,61-,62-/m0/s1.

What are the key properties of (3S,6S,9S,13S,16S,25S,31S,34S)-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-23-[2-(2-hydroxy-2-methylpropoxy)ethyl]-N,N,3,4,10,14,17,29,32-nonamethyl-31-[(4-methylphenyl)methyl]-9-(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxospiro[1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-19,1'-cyclopentane]-13-carboxamide?

(3S,6S,9S,13S,16S,25S,31S,34S)-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-23-[2-(2-hydroxy-2-methylpropoxy)ethyl]-N,N,3,4,10,14,17,29,32-nonamethyl-31-[(4-methylphenyl)methyl]-9-(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxospiro[1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-19,1'-cyclopentane]-13-carboxamide has a molecular weight of 1486.23 g/mol, XLogP of 4.70, 17 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,13S,16S,25S,31S,34S)-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-23-[2-(2-hydroxy-2-methylpropoxy)ethyl]-N,N,3,4,10,14,17,29,32-nonamethyl-31-[(4-methylphenyl)methyl]-9-(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxospiro[1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-19,1'-cyclopentane]-13-carboxamide is sourced from PubChem (CID 156691151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).