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

C74H107IN12O13 — CID 171916971

About (6S,9S,13S,16S,22S,25S,31S)-6-[(2S)-butan-2-yl]-25-[(3-iodophenyl)methyl]-22-[(4-methoxyphenyl)methyl]-4,10,14,19,19,20,29,32-octamethyl-31-[(4-methylphenyl)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)-6-[(2S)-butan-2-yl]-25-[(3-iodophenyl)methyl]-22-[(4-methoxyphenyl)methyl]-4,10,14,19,19,20,29,32-octamethyl-31-[(4-methylphenyl)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 171916971) has the molecular formula C74H107IN12O13 and a molecular weight of 1499.64 g/mol. Its IUPAC name is (6S,9S,13S,16S,22S,25S,31S)-6-[(2S)-butan-2-yl]-25-[(3-iodophenyl)methyl]-22-[(4-methoxyphenyl)methyl]-4,10,14,19,19,20,29,32-octamethyl-31-[(4-methylphenyl)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)-6-[(2S)-butan-2-yl]-25-[(3-iodophenyl)methyl]-22-[(4-methoxyphenyl)methyl]-4,10,14,19,19,20,29,32-octamethyl-31-[(4-methylphenyl)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: 171916971
• Molecular Formula: C74H107IN12O13
• Molecular Weight: 1499.64 g/mol
• Exact Mass: 1498.71
• IUPAC Name: (6S,9S,13S,16S,22S,25S,31S)-6-[(2S)-butan-2-yl]-25-[(3-iodophenyl)methyl]-22-[(4-methoxyphenyl)methyl]-4,10,14,19,19,20,29,32-octamethyl-31-[(4-methylphenyl)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](Cc2ccc(OC)cc2)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/C74H107IN12O13/c1-17-48(7)64-72(98)81(11)44-63(90)87-35-32-57(87)70(96)84(14)59(41-50-26-24-47(6)25-27-50)69(95)80(10)43-61(88)76-54(40-51-22-21-23-52(75)38-51)65(91)77-56(39-49-28-30-53(100-16)31-29-49)68(94)85(15)74(8,9)73(99)78-55(36-45(2)3)67(93)83(13)60(71(97)86-33-19-18-20-34-86)42-62(89)82(12)58(37-46(4)5)66(92)79-64/h21-31,38,45-46,48,54-60,64H,17-20,32-37,39-44H2,1-16H3,(H,76,88)(H,77,91)(H,78,99)(H,79,92)/t48-,54-,55-,56-,57?,58-,59-,60-,64-/m0/s1
• InChIKey: DXQQKCDYLLTUEF-OMTNTNAHSA-N
• XLogP: 4.37
• TPSA: 288.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1499.64
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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]-22-[(4-methoxyphenyl)methyl]-4,10,14,19,19,20,29,32-octamethyl-31-[(4-methylphenyl)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)-6-[(2S)-butan-2-yl]-25-[(3-iodophenyl)methyl]-22-[(4-methoxyphenyl)methyl]-4,10,14,19,19,20,29,32-octamethyl-31-[(4-methylphenyl)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 171916971) is (6S,9S,13S,16S,22S,25S,31S)-6-[(2S)-butan-2-yl]-25-[(3-iodophenyl)methyl]-22-[(4-methoxyphenyl)methyl]-4,10,14,19,19,20,29,32-octamethyl-31-[(4-methylphenyl)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)-6-[(2S)-butan-2-yl]-25-[(3-iodophenyl)methyl]-22-[(4-methoxyphenyl)methyl]-4,10,14,19,19,20,29,32-octamethyl-31-[(4-methylphenyl)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)-6-[(2S)-butan-2-yl]-25-[(3-iodophenyl)methyl]-22-[(4-methoxyphenyl)methyl]-4,10,14,19,19,20,29,32-octamethyl-31-[(4-methylphenyl)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](Cc2ccc(OC)cc2)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]-22-[(4-methoxyphenyl)methyl]-4,10,14,19,19,20,29,32-octamethyl-31-[(4-methylphenyl)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 DXQQKCDYLLTUEF-OMTNTNAHSA-N. The full InChI is InChI=1S/C74H107IN12O13/c1-17-48(7)64-72(98)81(11)44-63(90)87-35-32-57(87)70(96)84(14)59(41-50-26-24-47(6)25-27-50)69(95)80(10)43-61(88)76-54(40-51-22-21-23-52(75)38-51)65(91)77-56(39-49-28-30-53(100-16)31-29-49)68(94)85(15)74(8,9)73(99)78-55(36-45(2)3)67(93)83(13)60(71(97)86-33-19-18-20-34-86)42-62(89)82(12)58(37-46(4)5)66(92)79-64/h21-31,38,45-46,48,54-60,64H,17-20,32-37,39-44H2,1-16H3,(H,76,88)(H,77,91)(H,78,99)(H,79,92)/t48-,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]-22-[(4-methoxyphenyl)methyl]-4,10,14,19,19,20,29,32-octamethyl-31-[(4-methylphenyl)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)-6-[(2S)-butan-2-yl]-25-[(3-iodophenyl)methyl]-22-[(4-methoxyphenyl)methyl]-4,10,14,19,19,20,29,32-octamethyl-31-[(4-methylphenyl)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 1499.64 g/mol, XLogP of 4.37, 14 rotatable bonds, 4 hydrogen bond donors, and 13 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]-22-[(4-methoxyphenyl)methyl]-4,10,14,19,19,20,29,32-octamethyl-31-[(4-methylphenyl)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 171916971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).