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

C74H125IN12O12 — CID 176839295

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

(6S,9S,13S,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[(3-iodocyclohexyl)methyl]-4,10,14,19,19,20,29,32-octamethyl-22-[(2-methylcyclohexyl)methyl]-31-[(4-methylcyclohexyl)methyl]-9,16-bis(2-methylpropyl)-13-(piperidine-1-carbonyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-2,5,8,11,15,18,21,24,27,30,33-undecone (PubChem CID 176839295) has the molecular formula C74H125IN12O12 and a molecular weight of 1501.79 g/mol. Its IUPAC name is (6S,9S,13S,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[(3-iodocyclohexyl)methyl]-4,10,14,19,19,20,29,32-octamethyl-22-[(2-methylcyclohexyl)methyl]-31-[(4-methylcyclohexyl)methyl]-9,16-bis(2-methylpropyl)-13-(piperidine-1-carbonyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-2,5,8,11,15,18,21,24,27,30,33-undecone.

Molecular Properties

• Compound Name: (6S,9S,13S,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[(3-iodocyclohexyl)methyl]-4,10,14,19,19,20,29,32-octamethyl-22-[(2-methylcyclohexyl)methyl]-31-[(4-methylcyclohexyl)methyl]-9,16-bis(2-methylpropyl)-13-(piperidine-1-carbonyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-2,5,8,11,15,18,21,24,27,30,33-undecone
• PubChem CID: 176839295
• Molecular Formula: C74H125IN12O12
• Molecular Weight: 1501.79 g/mol
• Exact Mass: 1500.86
• IUPAC Name: (6S,9S,13S,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[(3-iodocyclohexyl)methyl]-4,10,14,19,19,20,29,32-octamethyl-22-[(2-methylcyclohexyl)methyl]-31-[(4-methylcyclohexyl)methyl]-9,16-bis(2-methylpropyl)-13-(piperidine-1-carbonyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-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](CC(C)C)NC(=O)C(C)(C)N(C)C(=O)[C@H](CC2CCCCC2C)NC(=O)[C@H](CC2CCCC(I)C2)NC(=O)CN(C)C(=O)[C@H](CC2CCC(C)CC2)N(C)C(=O)[C@@H]2CCN2C(=O)CN(C)C1=O
• InChI: InChI=1S/C74H125IN12O12/c1-17-48(7)64-72(98)81(12)44-63(90)87-35-32-57(87)70(96)84(15)59(40-50-30-28-47(6)29-31-50)69(95)80(11)43-61(88)76-54(39-51-25-23-27-53(75)38-51)65(91)77-56(41-52-26-20-19-24-49(52)8)68(94)85(16)74(9,10)73(99)78-55(36-45(2)3)67(93)83(14)60(71(97)86-33-21-18-22-34-86)42-62(89)82(13)58(37-46(4)5)66(92)79-64/h45-60,64H,17-44H2,1-16H3,(H,76,88)(H,77,91)(H,78,99)(H,79,92)/t47?,48-,49?,50?,51?,52?,53?,54-,55-,56-,57-,58-,59-,60-,64-/m0/s1
• InChIKey: KSDYPYJTBZBKIL-FKEGDUKQSA-N
• XLogP: 6.53
• TPSA: 278.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1501.79
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (6S,9S,13S,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[(3-iodocyclohexyl)methyl]-4,10,14,19,19,20,29,32-octamethyl-22-[(2-methylcyclohexyl)methyl]-31-[(4-methylcyclohexyl)methyl]-9,16-bis(2-methylpropyl)-13-(piperidine-1-carbonyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-2,5,8,11,15,18,21,24,27,30,33-undecone (CID 176839295) is (6S,9S,13S,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[(3-iodocyclohexyl)methyl]-4,10,14,19,19,20,29,32-octamethyl-22-[(2-methylcyclohexyl)methyl]-31-[(4-methylcyclohexyl)methyl]-9,16-bis(2-methylpropyl)-13-(piperidine-1-carbonyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-2,5,8,11,15,18,21,24,27,30,33-undecone.

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

The canonical SMILES for (6S,9S,13S,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[(3-iodocyclohexyl)methyl]-4,10,14,19,19,20,29,32-octamethyl-22-[(2-methylcyclohexyl)methyl]-31-[(4-methylcyclohexyl)methyl]-9,16-bis(2-methylpropyl)-13-(piperidine-1-carbonyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-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](CC(C)C)NC(=O)C(C)(C)N(C)C(=O)[C@H](CC2CCCCC2C)NC(=O)[C@H](CC2CCCC(I)C2)NC(=O)CN(C)C(=O)[C@H](CC2CCC(C)CC2)N(C)C(=O)[C@@H]2CCN2C(=O)CN(C)C1=O.

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

The InChIKey is KSDYPYJTBZBKIL-FKEGDUKQSA-N. The full InChI is InChI=1S/C74H125IN12O12/c1-17-48(7)64-72(98)81(12)44-63(90)87-35-32-57(87)70(96)84(15)59(40-50-30-28-47(6)29-31-50)69(95)80(11)43-61(88)76-54(39-51-25-23-27-53(75)38-51)65(91)77-56(41-52-26-20-19-24-49(52)8)68(94)85(16)74(9,10)73(99)78-55(36-45(2)3)67(93)83(14)60(71(97)86-33-21-18-22-34-86)42-62(89)82(13)58(37-46(4)5)66(92)79-64/h45-60,64H,17-44H2,1-16H3,(H,76,88)(H,77,91)(H,78,99)(H,79,92)/t47?,48-,49?,50?,51?,52?,53?,54-,55-,56-,57-,58-,59-,60-,64-/m0/s1.

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

(6S,9S,13S,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[(3-iodocyclohexyl)methyl]-4,10,14,19,19,20,29,32-octamethyl-22-[(2-methylcyclohexyl)methyl]-31-[(4-methylcyclohexyl)methyl]-9,16-bis(2-methylpropyl)-13-(piperidine-1-carbonyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-2,5,8,11,15,18,21,24,27,30,33-undecone has a molecular weight of 1501.79 g/mol, XLogP of 6.53, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9S,13S,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[(3-iodocyclohexyl)methyl]-4,10,14,19,19,20,29,32-octamethyl-22-[(2-methylcyclohexyl)methyl]-31-[(4-methylcyclohexyl)methyl]-9,16-bis(2-methylpropyl)-13-(piperidine-1-carbonyl)-1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-2,5,8,11,15,18,21,24,27,30,33-undecone is sourced from PubChem (CID 176839295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).