(6S,9S,13S,16S,22S,25S,31S)-6-[(2S)-butan-2-yl]-25-[(3-iodophenyl)methyl]-4,10,14,19,19,20,29,32-octamethyl-31-[(4-methylphenyl)methyl]-9,16-bis(2-methylpropyl)-22-(2-phenylethyl)-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

C74H107IN12O12 — CID 171917151

About (6S,9S,13S,16S,22S,25S,31S)-6-[(2S)-butan-2-yl]-25-[(3-iodophenyl)methyl]-4,10,14,19,19,20,29,32-octamethyl-31-[(4-methylphenyl)methyl]-9,16-bis(2-methylpropyl)-22-(2-phenylethyl)-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)-6-[(2S)-butan-2-yl]-25-[(3-iodophenyl)methyl]-4,10,14,19,19,20,29,32-octamethyl-31-[(4-methylphenyl)methyl]-9,16-bis(2-methylpropyl)-22-(2-phenylethyl)-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 171917151) has the molecular formula C74H107IN12O12 and a molecular weight of 1483.65 g/mol. Its IUPAC name is (6S,9S,13S,16S,22S,25S,31S)-6-[(2S)-butan-2-yl]-25-[(3-iodophenyl)methyl]-4,10,14,19,19,20,29,32-octamethyl-31-[(4-methylphenyl)methyl]-9,16-bis(2-methylpropyl)-22-(2-phenylethyl)-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)-6-[(2S)-butan-2-yl]-25-[(3-iodophenyl)methyl]-4,10,14,19,19,20,29,32-octamethyl-31-[(4-methylphenyl)methyl]-9,16-bis(2-methylpropyl)-22-(2-phenylethyl)-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: 171917151
• Molecular Formula: C74H107IN12O12
• Molecular Weight: 1483.65 g/mol
• Exact Mass: 1482.72
• IUPAC Name: (6S,9S,13S,16S,22S,25S,31S)-6-[(2S)-butan-2-yl]-25-[(3-iodophenyl)methyl]-4,10,14,19,19,20,29,32-octamethyl-31-[(4-methylphenyl)methyl]-9,16-bis(2-methylpropyl)-22-(2-phenylethyl)-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](CCc2ccccc2)NC(=O)[C@H](Cc2cccc(I)c2)NC(=O)CN(C)C(=O)[C@H](Cc2ccc(C)cc2)N(C)C(=O)C2CCN2C(=O)CN(C)C1=O
• InChI: InChI=1S/C74H107IN12O12/c1-16-49(7)64-72(98)81(11)45-63(90)87-37-34-57(87)70(96)84(14)59(42-51-30-28-48(6)29-31-51)69(95)80(10)44-61(88)76-55(41-52-26-23-27-53(75)40-52)65(91)77-54(33-32-50-24-19-17-20-25-50)68(94)85(15)74(8,9)73(99)78-56(38-46(2)3)67(93)83(13)60(71(97)86-35-21-18-22-36-86)43-62(89)82(12)58(39-47(4)5)66(92)79-64/h17,19-20,23-31,40,46-47,49,54-60,64H,16,18,21-22,32-39,41-45H2,1-15H3,(H,76,88)(H,77,91)(H,78,99)(H,79,92)/t49-,54-,55-,56-,57?,58-,59-,60-,64-/m0/s1
• InChIKey: OJXRQQZWNNOTTN-VWGDNPHVSA-N
• XLogP: 4.75
• TPSA: 278.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1483.65
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S,9S,13S,16S,22S,25S,31S)-6-[(2S)-butan-2-yl]-25-[(3-iodophenyl)methyl]-4,10,14,19,19,20,29,32-octamethyl-31-[(4-methylphenyl)methyl]-9,16-bis(2-methylpropyl)-22-(2-phenylethyl)-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)-6-[(2S)-butan-2-yl]-25-[(3-iodophenyl)methyl]-4,10,14,19,19,20,29,32-octamethyl-31-[(4-methylphenyl)methyl]-9,16-bis(2-methylpropyl)-22-(2-phenylethyl)-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 171917151) is (6S,9S,13S,16S,22S,25S,31S)-6-[(2S)-butan-2-yl]-25-[(3-iodophenyl)methyl]-4,10,14,19,19,20,29,32-octamethyl-31-[(4-methylphenyl)methyl]-9,16-bis(2-methylpropyl)-22-(2-phenylethyl)-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)-6-[(2S)-butan-2-yl]-25-[(3-iodophenyl)methyl]-4,10,14,19,19,20,29,32-octamethyl-31-[(4-methylphenyl)methyl]-9,16-bis(2-methylpropyl)-22-(2-phenylethyl)-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)-6-[(2S)-butan-2-yl]-25-[(3-iodophenyl)methyl]-4,10,14,19,19,20,29,32-octamethyl-31-[(4-methylphenyl)methyl]-9,16-bis(2-methylpropyl)-22-(2-phenylethyl)-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](CCc2ccccc2)NC(=O)[C@H](Cc2cccc(I)c2)NC(=O)CN(C)C(=O)[C@H](Cc2ccc(C)cc2)N(C)C(=O)C2CCN2C(=O)CN(C)C1=O.

What is the InChIKey of (6S,9S,13S,16S,22S,25S,31S)-6-[(2S)-butan-2-yl]-25-[(3-iodophenyl)methyl]-4,10,14,19,19,20,29,32-octamethyl-31-[(4-methylphenyl)methyl]-9,16-bis(2-methylpropyl)-22-(2-phenylethyl)-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 OJXRQQZWNNOTTN-VWGDNPHVSA-N. The full InChI is InChI=1S/C74H107IN12O12/c1-16-49(7)64-72(98)81(11)45-63(90)87-37-34-57(87)70(96)84(14)59(42-51-30-28-48(6)29-31-51)69(95)80(10)44-61(88)76-55(41-52-26-23-27-53(75)40-52)65(91)77-54(33-32-50-24-19-17-20-25-50)68(94)85(15)74(8,9)73(99)78-56(38-46(2)3)67(93)83(13)60(71(97)86-35-21-18-22-36-86)43-62(89)82(12)58(39-47(4)5)66(92)79-64/h17,19-20,23-31,40,46-47,49,54-60,64H,16,18,21-22,32-39,41-45H2,1-15H3,(H,76,88)(H,77,91)(H,78,99)(H,79,92)/t49-,54-,55-,56-,57?,58-,59-,60-,64-/m0/s1.

What are the key properties of (6S,9S,13S,16S,22S,25S,31S)-6-[(2S)-butan-2-yl]-25-[(3-iodophenyl)methyl]-4,10,14,19,19,20,29,32-octamethyl-31-[(4-methylphenyl)methyl]-9,16-bis(2-methylpropyl)-22-(2-phenylethyl)-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)-6-[(2S)-butan-2-yl]-25-[(3-iodophenyl)methyl]-4,10,14,19,19,20,29,32-octamethyl-31-[(4-methylphenyl)methyl]-9,16-bis(2-methylpropyl)-22-(2-phenylethyl)-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 1483.65 g/mol, XLogP of 4.75, 14 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)-6-[(2S)-butan-2-yl]-25-[(3-iodophenyl)methyl]-4,10,14,19,19,20,29,32-octamethyl-31-[(4-methylphenyl)methyl]-9,16-bis(2-methylpropyl)-22-(2-phenylethyl)-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 171917151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).