(3S,6S,9S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-9-butyl-18-[(4-chlorophenyl)methyl]-12-[(3-iodophenyl)methyl]-1,7,16,19,22,25,31-heptamethyl-6-[(4-methylphenyl)methyl]-3,30-bis(2-methylpropyl)-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone

C₇₄H₁₀₈ClIN₁₂O₁₂ — CID 156692025

About (3S,6S,9S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-9-butyl-18-[(4-chlorophenyl)methyl]-12-[(3-iodophenyl)methyl]-1,7,16,19,22,25,31-heptamethyl-6-[(4-methylphenyl)methyl]-3,30-bis(2-methylpropyl)-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone

(3S,6S,9S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-9-butyl-18-[(4-chlorophenyl)methyl]-12-[(3-iodophenyl)methyl]-1,7,16,19,22,25,31-heptamethyl-6-[(4-methylphenyl)methyl]-3,30-bis(2-methylpropyl)-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone (PubChem CID 156692025) has the molecular formula C₇₄H₁₀₈ClIN₁₂O₁₂ and a molecular weight of 1520.11 g/mol. Its IUPAC name is (3S,6S,9S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-9-butyl-18-[(4-chlorophenyl)methyl]-12-[(3-iodophenyl)methyl]-1,7,16,19,22,25,31-heptamethyl-6-[(4-methylphenyl)methyl]-3,30-bis(2-methylpropyl)-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone.

Molecular Properties

• Compound Name: (3S,6S,9S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-9-butyl-18-[(4-chlorophenyl)methyl]-12-[(3-iodophenyl)methyl]-1,7,16,19,22,25,31-heptamethyl-6-[(4-methylphenyl)methyl]-3,30-bis(2-methylpropyl)-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
• PubChem CID: 156692025
• Molecular Formula: C₇₄H₁₀₈ClIN₁₂O₁₂
• Molecular Weight: 1520.11 g/mol
• Exact Mass: 1518.69
• IUPAC Name: (3S,6S,9S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-9-butyl-18-[(4-chlorophenyl)methyl]-12-[(3-iodophenyl)methyl]-1,7,16,19,22,25,31-heptamethyl-6-[(4-methylphenyl)methyl]-3,30-bis(2-methylpropyl)-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
• SMILES: CCCC[C@@H]1NC(=O)[C@H](Cc2cccc(I)c2)NC(=O)CN(C)C(=O)[C@H](Cc2ccc(Cl)cc2)N(C)C(=O)CN(C)C(=O)CN(C)C(=O)[C@H]([C@@H](C)CC)NC(=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@H](Cc2ccc(C)cc2)N(C)C1=O
• InChI: InChI=1S/C74H108ClIN12O12/c1-16-18-25-55-70(96)86(14)59(40-50-28-26-48(7)27-29-50)68(94)79-57(36-46(3)4)71(97)87(15)61(73(99)88-34-20-19-21-35-88)42-63(90)84(12)58(37-47(5)6)69(95)80-66(49(8)17-2)74(100)83(11)44-64(91)81(9)45-65(92)85(13)60(41-51-30-32-53(75)33-31-51)72(98)82(10)43-62(89)77-56(67(93)78-55)39-52-23-22-24-54(76)38-52/h22-24,26-33,38,46-47,49,55-61,66H,16-21,25,34-37,39-45H2,1-15H3,(H,77,89)(H,78,93)(H,79,94)(H,80,95)/t49-,55-,56-,57-,58-,59-,60-,61-,66-/m0/s1
• InChIKey: SFSQTJFEJYOAGW-KATSDJIZSA-N
• XLogP: 5.65
• TPSA: 278.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1520.11
LogP ≤ 5	5.65
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 (3S,6S,9S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-9-butyl-18-[(4-chlorophenyl)methyl]-12-[(3-iodophenyl)methyl]-1,7,16,19,22,25,31-heptamethyl-6-[(4-methylphenyl)methyl]-3,30-bis(2-methylpropyl)-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?

The IUPAC name of (3S,6S,9S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-9-butyl-18-[(4-chlorophenyl)methyl]-12-[(3-iodophenyl)methyl]-1,7,16,19,22,25,31-heptamethyl-6-[(4-methylphenyl)methyl]-3,30-bis(2-methylpropyl)-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone (CID 156692025) is (3S,6S,9S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-9-butyl-18-[(4-chlorophenyl)methyl]-12-[(3-iodophenyl)methyl]-1,7,16,19,22,25,31-heptamethyl-6-[(4-methylphenyl)methyl]-3,30-bis(2-methylpropyl)-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone.

What is the SMILES notation for (3S,6S,9S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-9-butyl-18-[(4-chlorophenyl)methyl]-12-[(3-iodophenyl)methyl]-1,7,16,19,22,25,31-heptamethyl-6-[(4-methylphenyl)methyl]-3,30-bis(2-methylpropyl)-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?

The canonical SMILES for (3S,6S,9S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-9-butyl-18-[(4-chlorophenyl)methyl]-12-[(3-iodophenyl)methyl]-1,7,16,19,22,25,31-heptamethyl-6-[(4-methylphenyl)methyl]-3,30-bis(2-methylpropyl)-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone is CCCC[C@@H]1NC(=O)[C@H](Cc2cccc(I)c2)NC(=O)CN(C)C(=O)[C@H](Cc2ccc(Cl)cc2)N(C)C(=O)CN(C)C(=O)CN(C)C(=O)[C@H]([C@@H](C)CC)NC(=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@H](Cc2ccc(C)cc2)N(C)C1=O.

What is the InChIKey of (3S,6S,9S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-9-butyl-18-[(4-chlorophenyl)methyl]-12-[(3-iodophenyl)methyl]-1,7,16,19,22,25,31-heptamethyl-6-[(4-methylphenyl)methyl]-3,30-bis(2-methylpropyl)-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?

The InChIKey is SFSQTJFEJYOAGW-KATSDJIZSA-N. The full InChI is InChI=1S/C74H108ClIN12O12/c1-16-18-25-55-70(96)86(14)59(40-50-28-26-48(7)27-29-50)68(94)79-57(36-46(3)4)71(97)87(15)61(73(99)88-34-20-19-21-35-88)42-63(90)84(12)58(37-47(5)6)69(95)80-66(49(8)17-2)74(100)83(11)44-64(91)81(9)45-65(92)85(13)60(41-51-30-32-53(75)33-31-51)72(98)82(10)43-62(89)77-56(67(93)78-55)39-52-23-22-24-54(76)38-52/h22-24,26-33,38,46-47,49,55-61,66H,16-21,25,34-37,39-45H2,1-15H3,(H,77,89)(H,78,93)(H,79,94)(H,80,95)/t49-,55-,56-,57-,58-,59-,60-,61-,66-/m0/s1.

What are the key properties of (3S,6S,9S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-9-butyl-18-[(4-chlorophenyl)methyl]-12-[(3-iodophenyl)methyl]-1,7,16,19,22,25,31-heptamethyl-6-[(4-methylphenyl)methyl]-3,30-bis(2-methylpropyl)-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?

(3S,6S,9S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-9-butyl-18-[(4-chlorophenyl)methyl]-12-[(3-iodophenyl)methyl]-1,7,16,19,22,25,31-heptamethyl-6-[(4-methylphenyl)methyl]-3,30-bis(2-methylpropyl)-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone has a molecular weight of 1520.11 g/mol, XLogP of 5.65, 16 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-9-butyl-18-[(4-chlorophenyl)methyl]-12-[(3-iodophenyl)methyl]-1,7,16,19,22,25,31-heptamethyl-6-[(4-methylphenyl)methyl]-3,30-bis(2-methylpropyl)-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone is sourced from PubChem (CID 156692025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156692025 — identifiers, structure, computed properties (public domain)

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