(1S,4S,12S,15S,21S,24S,30S,33S)-4-[(2S)-butan-2-yl]-24-butyl-15-[(4-chlorocyclohexyl)methyl]-21-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-6,17,26,27,27,32-hexamethyl-30-(2-methylpropyl)-33-(piperidine-1-carbonyl)-3,6,9,14,17,20,23,26,29,32,36-undecazatricyclo[34.4.0.09,12]tetracontane-2,5,8,13,16,19,22,25,28,31,35-undecone

C69H111Cl2F3N12O12 — CID 176839294

About (1S,4S,12S,15S,21S,24S,30S,33S)-4-[(2S)-butan-2-yl]-24-butyl-15-[(4-chlorocyclohexyl)methyl]-21-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-6,17,26,27,27,32-hexamethyl-30-(2-methylpropyl)-33-(piperidine-1-carbonyl)-3,6,9,14,17,20,23,26,29,32,36-undecazatricyclo[34.4.0.09,12]tetracontane-2,5,8,13,16,19,22,25,28,31,35-undecone

(1S,4S,12S,15S,21S,24S,30S,33S)-4-[(2S)-butan-2-yl]-24-butyl-15-[(4-chlorocyclohexyl)methyl]-21-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-6,17,26,27,27,32-hexamethyl-30-(2-methylpropyl)-33-(piperidine-1-carbonyl)-3,6,9,14,17,20,23,26,29,32,36-undecazatricyclo[34.4.0.09,12]tetracontane-2,5,8,13,16,19,22,25,28,31,35-undecone (PubChem CID 176839294) has the molecular formula C69H111Cl2F3N12O12 and a molecular weight of 1428.62 g/mol. Its IUPAC name is (1S,4S,12S,15S,21S,24S,30S,33S)-4-[(2S)-butan-2-yl]-24-butyl-15-[(4-chlorocyclohexyl)methyl]-21-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-6,17,26,27,27,32-hexamethyl-30-(2-methylpropyl)-33-(piperidine-1-carbonyl)-3,6,9,14,17,20,23,26,29,32,36-undecazatricyclo[34.4.0.09,12]tetracontane-2,5,8,13,16,19,22,25,28,31,35-undecone.

Molecular Properties

• Compound Name: (1S,4S,12S,15S,21S,24S,30S,33S)-4-[(2S)-butan-2-yl]-24-butyl-15-[(4-chlorocyclohexyl)methyl]-21-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-6,17,26,27,27,32-hexamethyl-30-(2-methylpropyl)-33-(piperidine-1-carbonyl)-3,6,9,14,17,20,23,26,29,32,36-undecazatricyclo[34.4.0.09,12]tetracontane-2,5,8,13,16,19,22,25,28,31,35-undecone
• PubChem CID: 176839294
• Molecular Formula: C69H111Cl2F3N12O12
• Molecular Weight: 1428.62 g/mol
• Exact Mass: 1426.78
• IUPAC Name: (1S,4S,12S,15S,21S,24S,30S,33S)-4-[(2S)-butan-2-yl]-24-butyl-15-[(4-chlorocyclohexyl)methyl]-21-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-6,17,26,27,27,32-hexamethyl-30-(2-methylpropyl)-33-(piperidine-1-carbonyl)-3,6,9,14,17,20,23,26,29,32,36-undecazatricyclo[34.4.0.09,12]tetracontane-2,5,8,13,16,19,22,25,28,31,35-undecone
• SMILES: CCCC[C@@H]1NC(=O)[C@H](CCC2CCC(C(F)(F)F)C(Cl)C2)NC(=O)CN(C)C(=O)[C@H](CC2CCC(Cl)CC2)NC(=O)[C@@H]2CCN2C(=O)CN(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2CCCCN2C(=O)C[C@@H](C(=O)N2CCCCC2)N(C)C(=O)[C@H](CC(C)C)NC(=O)C(C)(C)N(C)C1=O
• InChI: InChI=1S/C69H111Cl2F3N12O12/c1-12-14-20-49-64(95)83(11)68(6,7)67(98)78-50(35-41(3)4)63(94)82(10)54(65(96)84-31-17-15-18-32-84)38-56(88)85-33-19-16-21-52(85)61(92)79-58(42(5)13-2)66(97)81(9)40-57(89)86-34-30-53(86)60(91)77-51(37-44-22-26-45(70)27-23-44)62(93)80(8)39-55(87)75-48(59(90)76-49)29-25-43-24-28-46(47(71)36-43)69(72,73)74/h41-54,58H,12-40H2,1-11H3,(H,75,87)(H,76,90)(H,77,91)(H,78,98)(H,79,92)/t42-,43?,44?,45?,46?,47?,48-,49-,50-,51-,52-,53-,54-,58-/m0/s1
• InChIKey: FCGRVCMPPMQZBK-POGJZFQMSA-N
• XLogP: 5.63
• TPSA: 287.67 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1428.62
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	5
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 (1S,4S,12S,15S,21S,24S,30S,33S)-4-[(2S)-butan-2-yl]-24-butyl-15-[(4-chlorocyclohexyl)methyl]-21-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-6,17,26,27,27,32-hexamethyl-30-(2-methylpropyl)-33-(piperidine-1-carbonyl)-3,6,9,14,17,20,23,26,29,32,36-undecazatricyclo[34.4.0.09,12]tetracontane-2,5,8,13,16,19,22,25,28,31,35-undecone?

The IUPAC name of (1S,4S,12S,15S,21S,24S,30S,33S)-4-[(2S)-butan-2-yl]-24-butyl-15-[(4-chlorocyclohexyl)methyl]-21-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-6,17,26,27,27,32-hexamethyl-30-(2-methylpropyl)-33-(piperidine-1-carbonyl)-3,6,9,14,17,20,23,26,29,32,36-undecazatricyclo[34.4.0.09,12]tetracontane-2,5,8,13,16,19,22,25,28,31,35-undecone (CID 176839294) is (1S,4S,12S,15S,21S,24S,30S,33S)-4-[(2S)-butan-2-yl]-24-butyl-15-[(4-chlorocyclohexyl)methyl]-21-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-6,17,26,27,27,32-hexamethyl-30-(2-methylpropyl)-33-(piperidine-1-carbonyl)-3,6,9,14,17,20,23,26,29,32,36-undecazatricyclo[34.4.0.09,12]tetracontane-2,5,8,13,16,19,22,25,28,31,35-undecone.

What is the SMILES notation for (1S,4S,12S,15S,21S,24S,30S,33S)-4-[(2S)-butan-2-yl]-24-butyl-15-[(4-chlorocyclohexyl)methyl]-21-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-6,17,26,27,27,32-hexamethyl-30-(2-methylpropyl)-33-(piperidine-1-carbonyl)-3,6,9,14,17,20,23,26,29,32,36-undecazatricyclo[34.4.0.09,12]tetracontane-2,5,8,13,16,19,22,25,28,31,35-undecone?

The canonical SMILES for (1S,4S,12S,15S,21S,24S,30S,33S)-4-[(2S)-butan-2-yl]-24-butyl-15-[(4-chlorocyclohexyl)methyl]-21-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-6,17,26,27,27,32-hexamethyl-30-(2-methylpropyl)-33-(piperidine-1-carbonyl)-3,6,9,14,17,20,23,26,29,32,36-undecazatricyclo[34.4.0.09,12]tetracontane-2,5,8,13,16,19,22,25,28,31,35-undecone is CCCC[C@@H]1NC(=O)[C@H](CCC2CCC(C(F)(F)F)C(Cl)C2)NC(=O)CN(C)C(=O)[C@H](CC2CCC(Cl)CC2)NC(=O)[C@@H]2CCN2C(=O)CN(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2CCCCN2C(=O)C[C@@H](C(=O)N2CCCCC2)N(C)C(=O)[C@H](CC(C)C)NC(=O)C(C)(C)N(C)C1=O.

What is the InChIKey of (1S,4S,12S,15S,21S,24S,30S,33S)-4-[(2S)-butan-2-yl]-24-butyl-15-[(4-chlorocyclohexyl)methyl]-21-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-6,17,26,27,27,32-hexamethyl-30-(2-methylpropyl)-33-(piperidine-1-carbonyl)-3,6,9,14,17,20,23,26,29,32,36-undecazatricyclo[34.4.0.09,12]tetracontane-2,5,8,13,16,19,22,25,28,31,35-undecone?

The InChIKey is FCGRVCMPPMQZBK-POGJZFQMSA-N. The full InChI is InChI=1S/C69H111Cl2F3N12O12/c1-12-14-20-49-64(95)83(11)68(6,7)67(98)78-50(35-41(3)4)63(94)82(10)54(65(96)84-31-17-15-18-32-84)38-56(88)85-33-19-16-21-52(85)61(92)79-58(42(5)13-2)66(97)81(9)40-57(89)86-34-30-53(86)60(91)77-51(37-44-22-26-45(70)27-23-44)62(93)80(8)39-55(87)75-48(59(90)76-49)29-25-43-24-28-46(47(71)36-43)69(72,73)74/h41-54,58H,12-40H2,1-11H3,(H,75,87)(H,76,90)(H,77,91)(H,78,98)(H,79,92)/t42-,43?,44?,45?,46?,47?,48-,49-,50-,51-,52-,53-,54-,58-/m0/s1.

What are the key properties of (1S,4S,12S,15S,21S,24S,30S,33S)-4-[(2S)-butan-2-yl]-24-butyl-15-[(4-chlorocyclohexyl)methyl]-21-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-6,17,26,27,27,32-hexamethyl-30-(2-methylpropyl)-33-(piperidine-1-carbonyl)-3,6,9,14,17,20,23,26,29,32,36-undecazatricyclo[34.4.0.09,12]tetracontane-2,5,8,13,16,19,22,25,28,31,35-undecone?

(1S,4S,12S,15S,21S,24S,30S,33S)-4-[(2S)-butan-2-yl]-24-butyl-15-[(4-chlorocyclohexyl)methyl]-21-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-6,17,26,27,27,32-hexamethyl-30-(2-methylpropyl)-33-(piperidine-1-carbonyl)-3,6,9,14,17,20,23,26,29,32,36-undecazatricyclo[34.4.0.09,12]tetracontane-2,5,8,13,16,19,22,25,28,31,35-undecone has a molecular weight of 1428.62 g/mol, XLogP of 5.63, 13 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4S,12S,15S,21S,24S,30S,33S)-4-[(2S)-butan-2-yl]-24-butyl-15-[(4-chlorocyclohexyl)methyl]-21-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-6,17,26,27,27,32-hexamethyl-30-(2-methylpropyl)-33-(piperidine-1-carbonyl)-3,6,9,14,17,20,23,26,29,32,36-undecazatricyclo[34.4.0.09,12]tetracontane-2,5,8,13,16,19,22,25,28,31,35-undecone is sourced from PubChem (CID 176839294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).