(6S,9S,13S,16S,22S,25S,31S,34S)-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,4,9,10,14,17,23,29,32-decamethyl-31-[(4-methylcyclohexyl)methyl]-3-methylidene-2,5,8,11,15,18,21,24,27,30,33-undecaoxo-22-[[4-(trifluoromethoxy)cyclohexyl]methyl]spiro[1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-19,1'-cyclopentane]-13-carboxamide

C74H117ClF6N12O13 — CID 176839957

About (6S,9S,13S,16S,22S,25S,31S,34S)-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,4,9,10,14,17,23,29,32-decamethyl-31-[(4-methylcyclohexyl)methyl]-3-methylidene-2,5,8,11,15,18,21,24,27,30,33-undecaoxo-22-[[4-(trifluoromethoxy)cyclohexyl]methyl]spiro[1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-19,1'-cyclopentane]-13-carboxamide

(6S,9S,13S,16S,22S,25S,31S,34S)-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,4,9,10,14,17,23,29,32-decamethyl-31-[(4-methylcyclohexyl)methyl]-3-methylidene-2,5,8,11,15,18,21,24,27,30,33-undecaoxo-22-[[4-(trifluoromethoxy)cyclohexyl]methyl]spiro[1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-19,1'-cyclopentane]-13-carboxamide (PubChem CID 176839957) has the molecular formula C74H117ClF6N12O13 and a molecular weight of 1532.26 g/mol. Its IUPAC name is (6S,9S,13S,16S,22S,25S,31S,34S)-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,4,9,10,14,17,23,29,32-decamethyl-31-[(4-methylcyclohexyl)methyl]-3-methylidene-2,5,8,11,15,18,21,24,27,30,33-undecaoxo-22-[[4-(trifluoromethoxy)cyclohexyl]methyl]spiro[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: (6S,9S,13S,16S,22S,25S,31S,34S)-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,4,9,10,14,17,23,29,32-decamethyl-31-[(4-methylcyclohexyl)methyl]-3-methylidene-2,5,8,11,15,18,21,24,27,30,33-undecaoxo-22-[[4-(trifluoromethoxy)cyclohexyl]methyl]spiro[1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-19,1'-cyclopentane]-13-carboxamide
• PubChem CID: 176839957
• Molecular Formula: C74H117ClF6N12O13
• Molecular Weight: 1532.26 g/mol
• Exact Mass: 1530.85
• IUPAC Name: (6S,9S,13S,16S,22S,25S,31S,34S)-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,4,9,10,14,17,23,29,32-decamethyl-31-[(4-methylcyclohexyl)methyl]-3-methylidene-2,5,8,11,15,18,21,24,27,30,33-undecaoxo-22-[[4-(trifluoromethoxy)cyclohexyl]methyl]spiro[1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-19,1'-cyclopentane]-13-carboxamide
• SMILES: C=C1C(=O)N2CC[C@H]2C(=O)N(C)[C@@H](CC2CCC(C)CC2)C(=O)N(C)CC(=O)N[C@@H](CCC2CCC(C(F)(F)F)C(Cl)C2)C(=O)N(C)[C@@H](CC2CCC(OC(F)(F)F)CC2)C(=O)NC2(CCCC2)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N(C)[C@H](C(=O)N(C)C)CC(=O)N(C)[C@@H](C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1C
• InChI: InChI=1S/C74H117ClF6N12O13/c1-17-43(4)60-69(103)88(12)46(7)64(98)93-36-33-54(93)68(102)90(14)56(39-48-23-21-42(3)22-24-48)67(101)86(10)41-58(94)82-53(32-28-47-27-31-51(52(75)37-47)73(76,77)78)65(99)89(13)55(38-49-25-29-50(30-26-49)106-74(79,80)81)63(97)84-72(34-19-20-35-72)71(105)92(16)61(44(5)18-2)70(104)91(15)57(66(100)85(8)9)40-59(95)87(11)45(6)62(96)83-60/h42-45,47-57,60-61H,7,17-41H2,1-6,8-16H3,(H,82,94)(H,83,96)(H,84,97)/t42?,43-,44-,45-,47?,48?,49?,50?,51?,52?,53-,54-,55-,56-,57-,60-,61-/m0/s1
• InChIKey: LIYLVBAWVGOWGN-PFAZDWDJSA-N
• XLogP: 7.22
• TPSA: 279.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1532.26
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S,9S,13S,16S,22S,25S,31S,34S)-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,4,9,10,14,17,23,29,32-decamethyl-31-[(4-methylcyclohexyl)methyl]-3-methylidene-2,5,8,11,15,18,21,24,27,30,33-undecaoxo-22-[[4-(trifluoromethoxy)cyclohexyl]methyl]spiro[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 (6S,9S,13S,16S,22S,25S,31S,34S)-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,4,9,10,14,17,23,29,32-decamethyl-31-[(4-methylcyclohexyl)methyl]-3-methylidene-2,5,8,11,15,18,21,24,27,30,33-undecaoxo-22-[[4-(trifluoromethoxy)cyclohexyl]methyl]spiro[1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-19,1'-cyclopentane]-13-carboxamide (CID 176839957) is (6S,9S,13S,16S,22S,25S,31S,34S)-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,4,9,10,14,17,23,29,32-decamethyl-31-[(4-methylcyclohexyl)methyl]-3-methylidene-2,5,8,11,15,18,21,24,27,30,33-undecaoxo-22-[[4-(trifluoromethoxy)cyclohexyl]methyl]spiro[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 (6S,9S,13S,16S,22S,25S,31S,34S)-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,4,9,10,14,17,23,29,32-decamethyl-31-[(4-methylcyclohexyl)methyl]-3-methylidene-2,5,8,11,15,18,21,24,27,30,33-undecaoxo-22-[[4-(trifluoromethoxy)cyclohexyl]methyl]spiro[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 (6S,9S,13S,16S,22S,25S,31S,34S)-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,4,9,10,14,17,23,29,32-decamethyl-31-[(4-methylcyclohexyl)methyl]-3-methylidene-2,5,8,11,15,18,21,24,27,30,33-undecaoxo-22-[[4-(trifluoromethoxy)cyclohexyl]methyl]spiro[1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-19,1'-cyclopentane]-13-carboxamide is C=C1C(=O)N2CC[C@H]2C(=O)N(C)[C@@H](CC2CCC(C)CC2)C(=O)N(C)CC(=O)N[C@@H](CCC2CCC(C(F)(F)F)C(Cl)C2)C(=O)N(C)[C@@H](CC2CCC(OC(F)(F)F)CC2)C(=O)NC2(CCCC2)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N(C)[C@H](C(=O)N(C)C)CC(=O)N(C)[C@@H](C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1C.

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

The InChIKey is LIYLVBAWVGOWGN-PFAZDWDJSA-N. The full InChI is InChI=1S/C74H117ClF6N12O13/c1-17-43(4)60-69(103)88(12)46(7)64(98)93-36-33-54(93)68(102)90(14)56(39-48-23-21-42(3)22-24-48)67(101)86(10)41-58(94)82-53(32-28-47-27-31-51(52(75)37-47)73(76,77)78)65(99)89(13)55(38-49-25-29-50(30-26-49)106-74(79,80)81)63(97)84-72(34-19-20-35-72)71(105)92(16)61(44(5)18-2)70(104)91(15)57(66(100)85(8)9)40-59(95)87(11)45(6)62(96)83-60/h42-45,47-57,60-61H,7,17-41H2,1-6,8-16H3,(H,82,94)(H,83,96)(H,84,97)/t42?,43-,44-,45-,47?,48?,49?,50?,51?,52?,53-,54-,55-,56-,57-,60-,61-/m0/s1.

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

(6S,9S,13S,16S,22S,25S,31S,34S)-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,4,9,10,14,17,23,29,32-decamethyl-31-[(4-methylcyclohexyl)methyl]-3-methylidene-2,5,8,11,15,18,21,24,27,30,33-undecaoxo-22-[[4-(trifluoromethoxy)cyclohexyl]methyl]spiro[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 1532.26 g/mol, XLogP of 7.22, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9S,13S,16S,22S,25S,31S,34S)-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-N,N,4,9,10,14,17,23,29,32-decamethyl-31-[(4-methylcyclohexyl)methyl]-3-methylidene-2,5,8,11,15,18,21,24,27,30,33-undecaoxo-22-[[4-(trifluoromethoxy)cyclohexyl]methyl]spiro[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 176839957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).