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

C79H130ClF3N12O12 — CID 176839210

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

(3S,6S,9S,13S,16S,22R,25S,31S,34S)-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-22-(cyclohexylmethyl)-3,4,10,14,17,23,29,32-octamethyl-31-[(4-methylcyclohexyl)methyl]-9-(2-methylpropyl)-13-(piperidine-1-carbonyl)spiro[1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-19,1'-cyclopentane]-2,5,8,11,15,18,21,24,27,30,33-undecone (PubChem CID 176839210) has the molecular formula C79H130ClF3N12O12 and a molecular weight of 1532.43 g/mol. Its IUPAC name is (3S,6S,9S,13S,16S,22R,25S,31S,34S)-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-22-(cyclohexylmethyl)-3,4,10,14,17,23,29,32-octamethyl-31-[(4-methylcyclohexyl)methyl]-9-(2-methylpropyl)-13-(piperidine-1-carbonyl)spiro[1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-19,1'-cyclopentane]-2,5,8,11,15,18,21,24,27,30,33-undecone.

Molecular Properties

• Compound Name: (3S,6S,9S,13S,16S,22R,25S,31S,34S)-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-22-(cyclohexylmethyl)-3,4,10,14,17,23,29,32-octamethyl-31-[(4-methylcyclohexyl)methyl]-9-(2-methylpropyl)-13-(piperidine-1-carbonyl)spiro[1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-19,1'-cyclopentane]-2,5,8,11,15,18,21,24,27,30,33-undecone
• PubChem CID: 176839210
• Molecular Formula: C79H130ClF3N12O12
• Molecular Weight: 1532.43 g/mol
• Exact Mass: 1530.96
• IUPAC Name: (3S,6S,9S,13S,16S,22R,25S,31S,34S)-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-22-(cyclohexylmethyl)-3,4,10,14,17,23,29,32-octamethyl-31-[(4-methylcyclohexyl)methyl]-9-(2-methylpropyl)-13-(piperidine-1-carbonyl)spiro[1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-19,1'-cyclopentane]-2,5,8,11,15,18,21,24,27,30,33-undecone
• SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](C(=O)N2CCCCC2)N(C)C(=O)[C@H]([C@@H](C)CC)N(C)C(=O)C2(CCCC2)NC(=O)[C@@H](CC2CCCCC2)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)[C@@H]2CCN2C(=O)[C@H](C)N(C)C1=O
• InChI: InChI=1S/C79H130ClF3N12O12/c1-16-50(6)66-75(105)88(10)52(8)70(100)95-41-36-59(95)73(103)91(13)62(45-55-30-28-49(5)29-31-55)72(102)87(9)47-64(96)84-58(35-33-54-32-34-56(57(80)43-54)79(81,82)83)71(101)90(12)61(44-53-26-20-18-21-27-53)69(99)86-78(37-22-23-38-78)77(107)93(15)67(51(7)17-2)76(106)92(14)63(74(104)94-39-24-19-25-40-94)46-65(97)89(11)60(42-48(3)4)68(98)85-66/h48-63,66-67H,16-47H2,1-15H3,(H,84,96)(H,85,98)(H,86,99)/t49?,50-,51-,52-,54?,55?,56?,57?,58-,59-,60-,61+,62-,63-,66-,67-/m0/s1
• InChIKey: ZAPPUATVBKUVER-GNXSRJCJSA-N
• XLogP: 8.53
• TPSA: 270.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1532.43
LogP ≤ 5	8.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,13S,16S,22R,25S,31S,34S)-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-22-(cyclohexylmethyl)-3,4,10,14,17,23,29,32-octamethyl-31-[(4-methylcyclohexyl)methyl]-9-(2-methylpropyl)-13-(piperidine-1-carbonyl)spiro[1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-19,1'-cyclopentane]-2,5,8,11,15,18,21,24,27,30,33-undecone?

The IUPAC name of (3S,6S,9S,13S,16S,22R,25S,31S,34S)-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-22-(cyclohexylmethyl)-3,4,10,14,17,23,29,32-octamethyl-31-[(4-methylcyclohexyl)methyl]-9-(2-methylpropyl)-13-(piperidine-1-carbonyl)spiro[1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-19,1'-cyclopentane]-2,5,8,11,15,18,21,24,27,30,33-undecone (CID 176839210) is (3S,6S,9S,13S,16S,22R,25S,31S,34S)-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-22-(cyclohexylmethyl)-3,4,10,14,17,23,29,32-octamethyl-31-[(4-methylcyclohexyl)methyl]-9-(2-methylpropyl)-13-(piperidine-1-carbonyl)spiro[1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-19,1'-cyclopentane]-2,5,8,11,15,18,21,24,27,30,33-undecone.

What is the SMILES notation for (3S,6S,9S,13S,16S,22R,25S,31S,34S)-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-22-(cyclohexylmethyl)-3,4,10,14,17,23,29,32-octamethyl-31-[(4-methylcyclohexyl)methyl]-9-(2-methylpropyl)-13-(piperidine-1-carbonyl)spiro[1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-19,1'-cyclopentane]-2,5,8,11,15,18,21,24,27,30,33-undecone?

The canonical SMILES for (3S,6S,9S,13S,16S,22R,25S,31S,34S)-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-22-(cyclohexylmethyl)-3,4,10,14,17,23,29,32-octamethyl-31-[(4-methylcyclohexyl)methyl]-9-(2-methylpropyl)-13-(piperidine-1-carbonyl)spiro[1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-19,1'-cyclopentane]-2,5,8,11,15,18,21,24,27,30,33-undecone is CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](C(=O)N2CCCCC2)N(C)C(=O)[C@H]([C@@H](C)CC)N(C)C(=O)C2(CCCC2)NC(=O)[C@@H](CC2CCCCC2)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)[C@@H]2CCN2C(=O)[C@H](C)N(C)C1=O.

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

The InChIKey is ZAPPUATVBKUVER-GNXSRJCJSA-N. The full InChI is InChI=1S/C79H130ClF3N12O12/c1-16-50(6)66-75(105)88(10)52(8)70(100)95-41-36-59(95)73(103)91(13)62(45-55-30-28-49(5)29-31-55)72(102)87(9)47-64(96)84-58(35-33-54-32-34-56(57(80)43-54)79(81,82)83)71(101)90(12)61(44-53-26-20-18-21-27-53)69(99)86-78(37-22-23-38-78)77(107)93(15)67(51(7)17-2)76(106)92(14)63(74(104)94-39-24-19-25-40-94)46-65(97)89(11)60(42-48(3)4)68(98)85-66/h48-63,66-67H,16-47H2,1-15H3,(H,84,96)(H,85,98)(H,86,99)/t49?,50-,51-,52-,54?,55?,56?,57?,58-,59-,60-,61+,62-,63-,66-,67-/m0/s1.

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

(3S,6S,9S,13S,16S,22R,25S,31S,34S)-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-22-(cyclohexylmethyl)-3,4,10,14,17,23,29,32-octamethyl-31-[(4-methylcyclohexyl)methyl]-9-(2-methylpropyl)-13-(piperidine-1-carbonyl)spiro[1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-19,1'-cyclopentane]-2,5,8,11,15,18,21,24,27,30,33-undecone has a molecular weight of 1532.43 g/mol, XLogP of 8.53, 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,22R,25S,31S,34S)-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-22-(cyclohexylmethyl)-3,4,10,14,17,23,29,32-octamethyl-31-[(4-methylcyclohexyl)methyl]-9-(2-methylpropyl)-13-(piperidine-1-carbonyl)spiro[1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-19,1'-cyclopentane]-2,5,8,11,15,18,21,24,27,30,33-undecone is sourced from PubChem (CID 176839210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).