(3S,6S,9S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-9-butyl-12-[(3-iodophenyl)methyl]-1,6,7,16,19,22,25,31-octamethyl-18-[(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

C68H105IN12O12 — CID 156691542

About (3S,6S,9S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-9-butyl-12-[(3-iodophenyl)methyl]-1,6,7,16,19,22,25,31-octamethyl-18-[(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-12-[(3-iodophenyl)methyl]-1,6,7,16,19,22,25,31-octamethyl-18-[(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 156691542) has the molecular formula C68H105IN12O12 and a molecular weight of 1409.56 g/mol. Its IUPAC name is (3S,6S,9S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-9-butyl-12-[(3-iodophenyl)methyl]-1,6,7,16,19,22,25,31-octamethyl-18-[(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-12-[(3-iodophenyl)methyl]-1,6,7,16,19,22,25,31-octamethyl-18-[(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: 156691542
• Molecular Formula: C68H105IN12O12
• Molecular Weight: 1409.56 g/mol
• Exact Mass: 1408.70
• IUPAC Name: (3S,6S,9S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-9-butyl-12-[(3-iodophenyl)methyl]-1,6,7,16,19,22,25,31-octamethyl-18-[(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(C)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](C)N(C)C1=O
• InChI: InChI=1S/C68H105IN12O12/c1-17-19-26-50-64(89)77(13)46(9)61(86)72-52(33-42(3)4)65(90)80(16)55(67(92)81-31-21-20-22-32-81)38-57(83)78(14)53(34-43(5)6)63(88)73-60(45(8)18-2)68(93)76(12)40-58(84)74(10)41-59(85)79(15)54(37-47-29-27-44(7)28-30-47)66(91)75(11)39-56(82)70-51(62(87)71-50)36-48-24-23-25-49(69)35-48/h23-25,27-30,35,42-43,45-46,50-55,60H,17-22,26,31-34,36-41H2,1-16H3,(H,70,82)(H,71,87)(H,72,86)(H,73,88)/t45-,46-,50-,51-,52-,53-,54-,55-,60-/m0/s1
• InChIKey: QSLZGXYDZCCPKQ-DEHCUCJASA-N
• XLogP: 3.77
• TPSA: 278.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1409.56
LogP ≤ 5	3.77
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-12-[(3-iodophenyl)methyl]-1,6,7,16,19,22,25,31-octamethyl-18-[(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-12-[(3-iodophenyl)methyl]-1,6,7,16,19,22,25,31-octamethyl-18-[(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 156691542) is (3S,6S,9S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-9-butyl-12-[(3-iodophenyl)methyl]-1,6,7,16,19,22,25,31-octamethyl-18-[(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-12-[(3-iodophenyl)methyl]-1,6,7,16,19,22,25,31-octamethyl-18-[(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-12-[(3-iodophenyl)methyl]-1,6,7,16,19,22,25,31-octamethyl-18-[(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(C)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](C)N(C)C1=O.

What is the InChIKey of (3S,6S,9S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-9-butyl-12-[(3-iodophenyl)methyl]-1,6,7,16,19,22,25,31-octamethyl-18-[(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 QSLZGXYDZCCPKQ-DEHCUCJASA-N. The full InChI is InChI=1S/C68H105IN12O12/c1-17-19-26-50-64(89)77(13)46(9)61(86)72-52(33-42(3)4)65(90)80(16)55(67(92)81-31-21-20-22-32-81)38-57(83)78(14)53(34-43(5)6)63(88)73-60(45(8)18-2)68(93)76(12)40-58(84)74(10)41-59(85)79(15)54(37-47-29-27-44(7)28-30-47)66(91)75(11)39-56(82)70-51(62(87)71-50)36-48-24-23-25-49(69)35-48/h23-25,27-30,35,42-43,45-46,50-55,60H,17-22,26,31-34,36-41H2,1-16H3,(H,70,82)(H,71,87)(H,72,86)(H,73,88)/t45-,46-,50-,51-,52-,53-,54-,55-,60-/m0/s1.

What are the key properties of (3S,6S,9S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-9-butyl-12-[(3-iodophenyl)methyl]-1,6,7,16,19,22,25,31-octamethyl-18-[(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-12-[(3-iodophenyl)methyl]-1,6,7,16,19,22,25,31-octamethyl-18-[(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 1409.56 g/mol, XLogP of 3.77, 14 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-12-[(3-iodophenyl)methyl]-1,6,7,16,19,22,25,31-octamethyl-18-[(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 156691542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).