(3S,6S,9S,13S,16S,22S,25S,31S)-6,16-bis[(2S)-butan-2-yl]-22-[(2-chlorophenyl)methyl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-N,N,3,4,10,14,17,23,29,32-decamethyl-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

C76H107Cl2F3N12O12 — CID 171916987

About (3S,6S,9S,13S,16S,22S,25S,31S)-6,16-bis[(2S)-butan-2-yl]-22-[(2-chlorophenyl)methyl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-N,N,3,4,10,14,17,23,29,32-decamethyl-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,22S,25S,31S)-6,16-bis[(2S)-butan-2-yl]-22-[(2-chlorophenyl)methyl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-N,N,3,4,10,14,17,23,29,32-decamethyl-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 171916987) has the molecular formula C76H107Cl2F3N12O12 and a molecular weight of 1508.66 g/mol. Its IUPAC name is (3S,6S,9S,13S,16S,22S,25S,31S)-6,16-bis[(2S)-butan-2-yl]-22-[(2-chlorophenyl)methyl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-N,N,3,4,10,14,17,23,29,32-decamethyl-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,22S,25S,31S)-6,16-bis[(2S)-butan-2-yl]-22-[(2-chlorophenyl)methyl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-N,N,3,4,10,14,17,23,29,32-decamethyl-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: 171916987
• Molecular Formula: C76H107Cl2F3N12O12
• Molecular Weight: 1508.66 g/mol
• Exact Mass: 1506.75
• IUPAC Name: (3S,6S,9S,13S,16S,22S,25S,31S)-6,16-bis[(2S)-butan-2-yl]-22-[(2-chlorophenyl)methyl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-N,N,3,4,10,14,17,23,29,32-decamethyl-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)[C@H](Cc2ccccc2Cl)N(C)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)C2CCN2C(=O)[C@H](C)N(C)C1=O
• InChI: InChI=1S/C76H107Cl2F3N12O12/c1-18-46(6)63-72(103)87(12)48(8)67(98)93-37-34-56(93)71(102)90(15)59(40-50-28-26-45(5)27-29-50)70(101)86(11)43-61(94)82-55(33-31-49-30-32-52(54(78)39-49)76(79,80)81)68(99)89(14)58(41-51-24-20-21-25-53(51)77)66(97)84-75(35-22-23-36-75)74(105)92(17)64(47(7)19-2)73(104)91(16)60(69(100)85(9)10)42-62(95)88(13)57(38-44(3)4)65(96)83-63/h20-21,24-30,32,39,44,46-48,55-60,63-64H,18-19,22-23,31,33-38,40-43H2,1-17H3,(H,82,94)(H,83,96)(H,84,97)/t46-,47-,48-,55-,56?,57-,58-,59-,60-,63-,64-/m0/s1
• InChIKey: ZVZBAGHGMWACIW-WUXSANQMSA-N
• XLogP: 6.81
• TPSA: 270.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1508.66
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,13S,16S,22S,25S,31S)-6,16-bis[(2S)-butan-2-yl]-22-[(2-chlorophenyl)methyl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-N,N,3,4,10,14,17,23,29,32-decamethyl-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,22S,25S,31S)-6,16-bis[(2S)-butan-2-yl]-22-[(2-chlorophenyl)methyl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-N,N,3,4,10,14,17,23,29,32-decamethyl-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 171916987) is (3S,6S,9S,13S,16S,22S,25S,31S)-6,16-bis[(2S)-butan-2-yl]-22-[(2-chlorophenyl)methyl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-N,N,3,4,10,14,17,23,29,32-decamethyl-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,22S,25S,31S)-6,16-bis[(2S)-butan-2-yl]-22-[(2-chlorophenyl)methyl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-N,N,3,4,10,14,17,23,29,32-decamethyl-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,22S,25S,31S)-6,16-bis[(2S)-butan-2-yl]-22-[(2-chlorophenyl)methyl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-N,N,3,4,10,14,17,23,29,32-decamethyl-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)[C@H](Cc2ccccc2Cl)N(C)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)C2CCN2C(=O)[C@H](C)N(C)C1=O.

What is the InChIKey of (3S,6S,9S,13S,16S,22S,25S,31S)-6,16-bis[(2S)-butan-2-yl]-22-[(2-chlorophenyl)methyl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-N,N,3,4,10,14,17,23,29,32-decamethyl-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 ZVZBAGHGMWACIW-WUXSANQMSA-N. The full InChI is InChI=1S/C76H107Cl2F3N12O12/c1-18-46(6)63-72(103)87(12)48(8)67(98)93-37-34-56(93)71(102)90(15)59(40-50-28-26-45(5)27-29-50)70(101)86(11)43-61(94)82-55(33-31-49-30-32-52(54(78)39-49)76(79,80)81)68(99)89(14)58(41-51-24-20-21-25-53(51)77)66(97)84-75(35-22-23-36-75)74(105)92(17)64(47(7)19-2)73(104)91(16)60(69(100)85(9)10)42-62(95)88(13)57(38-44(3)4)65(96)83-63/h20-21,24-30,32,39,44,46-48,55-60,63-64H,18-19,22-23,31,33-38,40-43H2,1-17H3,(H,82,94)(H,83,96)(H,84,97)/t46-,47-,48-,55-,56?,57-,58-,59-,60-,63-,64-/m0/s1.

What are the key properties of (3S,6S,9S,13S,16S,22S,25S,31S)-6,16-bis[(2S)-butan-2-yl]-22-[(2-chlorophenyl)methyl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-N,N,3,4,10,14,17,23,29,32-decamethyl-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,22S,25S,31S)-6,16-bis[(2S)-butan-2-yl]-22-[(2-chlorophenyl)methyl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-N,N,3,4,10,14,17,23,29,32-decamethyl-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 1508.66 g/mol, XLogP of 6.81, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,13S,16S,22S,25S,31S)-6,16-bis[(2S)-butan-2-yl]-22-[(2-chlorophenyl)methyl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-N,N,3,4,10,14,17,23,29,32-decamethyl-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 171916987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).