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

C68H102ClIN12O12 — CID 156691285

About (3S,9S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-18-[(4-chlorophenyl)methyl]-12-[(3-iodophenyl)methyl]-1,6,6,7,16,19,22,25,31-nonamethyl-9-(2-methylprop-2-enyl)-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]-18-[(4-chlorophenyl)methyl]-12-[(3-iodophenyl)methyl]-1,6,6,7,16,19,22,25,31-nonamethyl-9-(2-methylprop-2-enyl)-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 156691285) has the molecular formula C68H102ClIN12O12 and a molecular weight of 1441.99 g/mol. Its IUPAC name is (3S,9S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-18-[(4-chlorophenyl)methyl]-12-[(3-iodophenyl)methyl]-1,6,6,7,16,19,22,25,31-nonamethyl-9-(2-methylprop-2-enyl)-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]-18-[(4-chlorophenyl)methyl]-12-[(3-iodophenyl)methyl]-1,6,6,7,16,19,22,25,31-nonamethyl-9-(2-methylprop-2-enyl)-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: 156691285
• Molecular Formula: C68H102ClIN12O12
• Molecular Weight: 1441.99 g/mol
• Exact Mass: 1440.65
• IUPAC Name: (3S,9S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-18-[(4-chlorophenyl)methyl]-12-[(3-iodophenyl)methyl]-1,6,6,7,16,19,22,25,31-nonamethyl-9-(2-methylprop-2-enyl)-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: C=C(C)C[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(C)(C)N(C)C1=O
• InChI: InChI=1S/C68H102ClIN12O12/c1-18-44(8)59-66(93)77(13)39-57(85)75(11)40-58(86)79(15)53(36-45-25-27-47(69)28-26-45)64(91)76(12)38-55(83)71-49(35-46-23-22-24-48(70)34-46)60(87)72-51(32-42(4)5)63(90)81(17)68(9,10)67(94)73-50(31-41(2)3)62(89)80(16)54(65(92)82-29-20-19-21-30-82)37-56(84)78(14)52(33-43(6)7)61(88)74-59/h22-28,34,41,43-44,49-54,59H,4,18-21,29-33,35-40H2,1-3,5-17H3,(H,71,83)(H,72,87)(H,73,94)(H,74,88)/t44-,49-,50-,51-,52-,53-,54-,59-/m0/s1
• InChIKey: OBDKMNOQROQSAD-UCHDZYNRSA-N
• XLogP: 4.28
• TPSA: 278.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1441.99
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,9S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-18-[(4-chlorophenyl)methyl]-12-[(3-iodophenyl)methyl]-1,6,6,7,16,19,22,25,31-nonamethyl-9-(2-methylprop-2-enyl)-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]-18-[(4-chlorophenyl)methyl]-12-[(3-iodophenyl)methyl]-1,6,6,7,16,19,22,25,31-nonamethyl-9-(2-methylprop-2-enyl)-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 156691285) is (3S,9S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-18-[(4-chlorophenyl)methyl]-12-[(3-iodophenyl)methyl]-1,6,6,7,16,19,22,25,31-nonamethyl-9-(2-methylprop-2-enyl)-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]-18-[(4-chlorophenyl)methyl]-12-[(3-iodophenyl)methyl]-1,6,6,7,16,19,22,25,31-nonamethyl-9-(2-methylprop-2-enyl)-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]-18-[(4-chlorophenyl)methyl]-12-[(3-iodophenyl)methyl]-1,6,6,7,16,19,22,25,31-nonamethyl-9-(2-methylprop-2-enyl)-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 C=C(C)C[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(C)(C)N(C)C1=O.

What is the InChIKey of (3S,9S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-18-[(4-chlorophenyl)methyl]-12-[(3-iodophenyl)methyl]-1,6,6,7,16,19,22,25,31-nonamethyl-9-(2-methylprop-2-enyl)-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 OBDKMNOQROQSAD-UCHDZYNRSA-N. The full InChI is InChI=1S/C68H102ClIN12O12/c1-18-44(8)59-66(93)77(13)39-57(85)75(11)40-58(86)79(15)53(36-45-25-27-47(69)28-26-45)64(91)76(12)38-55(83)71-49(35-46-23-22-24-48(70)34-46)60(87)72-51(32-42(4)5)63(90)81(17)68(9,10)67(94)73-50(31-41(2)3)62(89)80(16)54(65(92)82-29-20-19-21-30-82)37-56(84)78(14)52(33-43(6)7)61(88)74-59/h22-28,34,41,43-44,49-54,59H,4,18-21,29-33,35-40H2,1-3,5-17H3,(H,71,83)(H,72,87)(H,73,94)(H,74,88)/t44-,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]-18-[(4-chlorophenyl)methyl]-12-[(3-iodophenyl)methyl]-1,6,6,7,16,19,22,25,31-nonamethyl-9-(2-methylprop-2-enyl)-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]-18-[(4-chlorophenyl)methyl]-12-[(3-iodophenyl)methyl]-1,6,6,7,16,19,22,25,31-nonamethyl-9-(2-methylprop-2-enyl)-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 1441.99 g/mol, XLogP of 4.28, 13 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]-18-[(4-chlorophenyl)methyl]-12-[(3-iodophenyl)methyl]-1,6,6,7,16,19,22,25,31-nonamethyl-9-(2-methylprop-2-enyl)-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 156691285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).