(3S,9S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-9-butyl-12-[(2-chloro-5-iodophenyl)methyl]-18-[(4-chlorophenyl)methyl]-1,6,6,7,16,19,22,25,31-nonamethyl-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

C68H103Cl2IN12O12 — CID 156692332

About (3S,9S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-9-butyl-12-[(2-chloro-5-iodophenyl)methyl]-18-[(4-chlorophenyl)methyl]-1,6,6,7,16,19,22,25,31-nonamethyl-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,9S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-9-butyl-12-[(2-chloro-5-iodophenyl)methyl]-18-[(4-chlorophenyl)methyl]-1,6,6,7,16,19,22,25,31-nonamethyl-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 156692332) has the molecular formula C68H103Cl2IN12O12 and a molecular weight of 1478.45 g/mol. Its IUPAC name is (3S,9S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-9-butyl-12-[(2-chloro-5-iodophenyl)methyl]-18-[(4-chlorophenyl)methyl]-1,6,6,7,16,19,22,25,31-nonamethyl-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,9S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-9-butyl-12-[(2-chloro-5-iodophenyl)methyl]-18-[(4-chlorophenyl)methyl]-1,6,6,7,16,19,22,25,31-nonamethyl-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: 156692332
• Molecular Formula: C68H103Cl2IN12O12
• Molecular Weight: 1478.45 g/mol
• Exact Mass: 1476.62
• IUPAC Name: (3S,9S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-9-butyl-12-[(2-chloro-5-iodophenyl)methyl]-18-[(4-chlorophenyl)methyl]-1,6,6,7,16,19,22,25,31-nonamethyl-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](Cc2cc(I)ccc2Cl)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(C)(C)N(C)C1=O
• InChI: InChI=1S/C68H103Cl2IN12O12/c1-17-19-23-49-63(91)82(16)68(8,9)67(95)74-51(32-41(3)4)62(90)81(15)54(65(93)83-30-21-20-22-31-83)37-56(85)79(13)52(33-42(5)6)61(89)75-59(43(7)18-2)66(94)78(12)39-57(86)76(10)40-58(87)80(14)53(34-44-24-26-46(69)27-25-44)64(92)77(11)38-55(84)72-50(60(88)73-49)36-45-35-47(71)28-29-48(45)70/h24-29,35,41-43,49-54,59H,17-23,30-34,36-40H2,1-16H3,(H,72,84)(H,73,88)(H,74,95)(H,75,89)/t43-,49-,50-,51-,52-,53-,54-,59-/m0/s1
• InChIKey: MAZOHDARVDVSMP-ZNKVIYODSA-N
• XLogP: 5.16
• TPSA: 278.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1478.45
LogP ≤ 5	5.16
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,9S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-9-butyl-12-[(2-chloro-5-iodophenyl)methyl]-18-[(4-chlorophenyl)methyl]-1,6,6,7,16,19,22,25,31-nonamethyl-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,9S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-9-butyl-12-[(2-chloro-5-iodophenyl)methyl]-18-[(4-chlorophenyl)methyl]-1,6,6,7,16,19,22,25,31-nonamethyl-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 156692332) is (3S,9S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-9-butyl-12-[(2-chloro-5-iodophenyl)methyl]-18-[(4-chlorophenyl)methyl]-1,6,6,7,16,19,22,25,31-nonamethyl-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,9S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-9-butyl-12-[(2-chloro-5-iodophenyl)methyl]-18-[(4-chlorophenyl)methyl]-1,6,6,7,16,19,22,25,31-nonamethyl-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,9S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-9-butyl-12-[(2-chloro-5-iodophenyl)methyl]-18-[(4-chlorophenyl)methyl]-1,6,6,7,16,19,22,25,31-nonamethyl-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](Cc2cc(I)ccc2Cl)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(C)(C)N(C)C1=O.

What is the InChIKey of (3S,9S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-9-butyl-12-[(2-chloro-5-iodophenyl)methyl]-18-[(4-chlorophenyl)methyl]-1,6,6,7,16,19,22,25,31-nonamethyl-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 MAZOHDARVDVSMP-ZNKVIYODSA-N. The full InChI is InChI=1S/C68H103Cl2IN12O12/c1-17-19-23-49-63(91)82(16)68(8,9)67(95)74-51(32-41(3)4)62(90)81(15)54(65(93)83-30-21-20-22-31-83)37-56(85)79(13)52(33-42(5)6)61(89)75-59(43(7)18-2)66(94)78(12)39-57(86)76(10)40-58(87)80(14)53(34-44-24-26-46(69)27-25-44)64(92)77(11)38-55(84)72-50(60(88)73-49)36-45-35-47(71)28-29-48(45)70/h24-29,35,41-43,49-54,59H,17-23,30-34,36-40H2,1-16H3,(H,72,84)(H,73,88)(H,74,95)(H,75,89)/t43-,49-,50-,51-,52-,53-,54-,59-/m0/s1.

What are the key properties of (3S,9S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-9-butyl-12-[(2-chloro-5-iodophenyl)methyl]-18-[(4-chlorophenyl)methyl]-1,6,6,7,16,19,22,25,31-nonamethyl-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,9S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-9-butyl-12-[(2-chloro-5-iodophenyl)methyl]-18-[(4-chlorophenyl)methyl]-1,6,6,7,16,19,22,25,31-nonamethyl-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 1478.45 g/mol, XLogP of 5.16, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,9S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-9-butyl-12-[(2-chloro-5-iodophenyl)methyl]-18-[(4-chlorophenyl)methyl]-1,6,6,7,16,19,22,25,31-nonamethyl-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 156692332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).