(3S,6S,9S,13S,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-31-(cyclohexylmethyl)-16-cyclopentyl-N,N,3,4,10,14,17,23,29,32-decamethyl-22-(3-methylbutoxymethyl)-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

C75H124ClF3N12O13 — CID 176839575

About (3S,6S,9S,13S,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-31-(cyclohexylmethyl)-16-cyclopentyl-N,N,3,4,10,14,17,23,29,32-decamethyl-22-(3-methylbutoxymethyl)-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,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-31-(cyclohexylmethyl)-16-cyclopentyl-N,N,3,4,10,14,17,23,29,32-decamethyl-22-(3-methylbutoxymethyl)-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 176839575) has the molecular formula C75H124ClF3N12O13 and a molecular weight of 1494.33 g/mol. Its IUPAC name is (3S,6S,9S,13S,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-31-(cyclohexylmethyl)-16-cyclopentyl-N,N,3,4,10,14,17,23,29,32-decamethyl-22-(3-methylbutoxymethyl)-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,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-31-(cyclohexylmethyl)-16-cyclopentyl-N,N,3,4,10,14,17,23,29,32-decamethyl-22-(3-methylbutoxymethyl)-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: 176839575
• Molecular Formula: C75H124ClF3N12O13
• Molecular Weight: 1494.33 g/mol
• Exact Mass: 1492.91
• IUPAC Name: (3S,6S,9S,13S,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-31-(cyclohexylmethyl)-16-cyclopentyl-N,N,3,4,10,14,17,23,29,32-decamethyl-22-(3-methylbutoxymethyl)-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](C2CCCC2)N(C)C(=O)C2(CCCC2)NC(=O)[C@H](COCCC(C)C)N(C)C(=O)[C@H](CCC2CCC(C(F)(F)F)C(Cl)C2)NC(=O)CN(C)C(=O)[C@H](CC2CCCCC2)N(C)C(=O)[C@@H]2CCN2C(=O)[C@H](C)N(C)C1=O
• InChI: InChI=1S/C75H124ClF3N12O13/c1-17-47(6)62-71(101)85(11)48(7)66(96)91-37-33-55(91)70(100)87(13)57(41-49-25-19-18-20-26-49)69(99)84(10)43-60(92)80-54(32-30-50-29-31-52(53(76)40-50)75(77,78)79)67(97)89(15)59(44-104-38-34-45(2)3)65(95)82-74(35-23-24-36-74)73(103)90(16)63(51-27-21-22-28-51)72(102)88(14)58(68(98)83(8)9)42-61(93)86(12)56(39-46(4)5)64(94)81-62/h45-59,62-63H,17-44H2,1-16H3,(H,80,92)(H,81,94)(H,82,95)/t47-,48-,50?,52?,53?,54-,55-,56-,57-,58-,59-,62-,63-/m0/s1
• InChIKey: JWKXJRCASMSNEA-IMPZFNQGSA-N
• XLogP: 6.60
• TPSA: 279.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1494.33
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,13S,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-31-(cyclohexylmethyl)-16-cyclopentyl-N,N,3,4,10,14,17,23,29,32-decamethyl-22-(3-methylbutoxymethyl)-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,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-31-(cyclohexylmethyl)-16-cyclopentyl-N,N,3,4,10,14,17,23,29,32-decamethyl-22-(3-methylbutoxymethyl)-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 176839575) is (3S,6S,9S,13S,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-31-(cyclohexylmethyl)-16-cyclopentyl-N,N,3,4,10,14,17,23,29,32-decamethyl-22-(3-methylbutoxymethyl)-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,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-31-(cyclohexylmethyl)-16-cyclopentyl-N,N,3,4,10,14,17,23,29,32-decamethyl-22-(3-methylbutoxymethyl)-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,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-31-(cyclohexylmethyl)-16-cyclopentyl-N,N,3,4,10,14,17,23,29,32-decamethyl-22-(3-methylbutoxymethyl)-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](C2CCCC2)N(C)C(=O)C2(CCCC2)NC(=O)[C@H](COCCC(C)C)N(C)C(=O)[C@H](CCC2CCC(C(F)(F)F)C(Cl)C2)NC(=O)CN(C)C(=O)[C@H](CC2CCCCC2)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,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-31-(cyclohexylmethyl)-16-cyclopentyl-N,N,3,4,10,14,17,23,29,32-decamethyl-22-(3-methylbutoxymethyl)-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 JWKXJRCASMSNEA-IMPZFNQGSA-N. The full InChI is InChI=1S/C75H124ClF3N12O13/c1-17-47(6)62-71(101)85(11)48(7)66(96)91-37-33-55(91)70(100)87(13)57(41-49-25-19-18-20-26-49)69(99)84(10)43-60(92)80-54(32-30-50-29-31-52(53(76)40-50)75(77,78)79)67(97)89(15)59(44-104-38-34-45(2)3)65(95)82-74(35-23-24-36-74)73(103)90(16)63(51-27-21-22-28-51)72(102)88(14)58(68(98)83(8)9)42-61(93)86(12)56(39-46(4)5)64(94)81-62/h45-59,62-63H,17-44H2,1-16H3,(H,80,92)(H,81,94)(H,82,95)/t47-,48-,50?,52?,53?,54-,55-,56-,57-,58-,59-,62-,63-/m0/s1.

What are the key properties of (3S,6S,9S,13S,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-31-(cyclohexylmethyl)-16-cyclopentyl-N,N,3,4,10,14,17,23,29,32-decamethyl-22-(3-methylbutoxymethyl)-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,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-31-(cyclohexylmethyl)-16-cyclopentyl-N,N,3,4,10,14,17,23,29,32-decamethyl-22-(3-methylbutoxymethyl)-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 1494.33 g/mol, XLogP of 6.60, 16 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,13S,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-31-(cyclohexylmethyl)-16-cyclopentyl-N,N,3,4,10,14,17,23,29,32-decamethyl-22-(3-methylbutoxymethyl)-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 176839575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).