(3S,9S,12S,18S,27S,30S,34S)-12-benzyl-27-[(2S)-butan-2-yl]-9-butyl-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

C68H105ClN12O12 — CID 156691890

About (3S,9S,12S,18S,27S,30S,34S)-12-benzyl-27-[(2S)-butan-2-yl]-9-butyl-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)-12-benzyl-27-[(2S)-butan-2-yl]-9-butyl-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 156691890) has the molecular formula C68H105ClN12O12 and a molecular weight of 1318.11 g/mol. Its IUPAC name is (3S,9S,12S,18S,27S,30S,34S)-12-benzyl-27-[(2S)-butan-2-yl]-9-butyl-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)-12-benzyl-27-[(2S)-butan-2-yl]-9-butyl-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: 156691890
• Molecular Formula: C68H105ClN12O12
• Molecular Weight: 1318.11 g/mol
• Exact Mass: 1316.77
• IUPAC Name: (3S,9S,12S,18S,27S,30S,34S)-12-benzyl-27-[(2S)-butan-2-yl]-9-butyl-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](Cc2ccccc2)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/C68H105ClN12O12/c1-17-19-28-49-63(89)80(16)68(8,9)67(93)72-51(35-43(3)4)62(88)79(15)54(65(91)81-33-24-21-25-34-81)39-56(83)77(13)52(36-44(5)6)61(87)73-59(45(7)18-2)66(92)76(12)41-57(84)74(10)42-58(85)78(14)53(38-47-29-31-48(69)32-30-47)64(90)75(11)40-55(82)70-50(60(86)71-49)37-46-26-22-20-23-27-46/h20,22-23,26-27,29-32,43-45,49-54,59H,17-19,21,24-25,28,33-42H2,1-16H3,(H,70,82)(H,71,86)(H,72,93)(H,73,87)/t45-,49-,50-,51-,52-,53-,54-,59-/m0/s1
• InChIKey: FYQJMVLTNVWEJJ-USVKXMGPSA-N
• XLogP: 3.90
• 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	1318.11
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (3S,9S,12S,18S,27S,30S,34S)-12-benzyl-27-[(2S)-butan-2-yl]-9-butyl-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)-12-benzyl-27-[(2S)-butan-2-yl]-9-butyl-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 156691890) is (3S,9S,12S,18S,27S,30S,34S)-12-benzyl-27-[(2S)-butan-2-yl]-9-butyl-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)-12-benzyl-27-[(2S)-butan-2-yl]-9-butyl-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)-12-benzyl-27-[(2S)-butan-2-yl]-9-butyl-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](Cc2ccccc2)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)-12-benzyl-27-[(2S)-butan-2-yl]-9-butyl-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 FYQJMVLTNVWEJJ-USVKXMGPSA-N. The full InChI is InChI=1S/C68H105ClN12O12/c1-17-19-28-49-63(89)80(16)68(8,9)67(93)72-51(35-43(3)4)62(88)79(15)54(65(91)81-33-24-21-25-34-81)39-56(83)77(13)52(36-44(5)6)61(87)73-59(45(7)18-2)66(92)76(12)41-57(84)74(10)42-58(85)78(14)53(38-47-29-31-48(69)32-30-47)64(90)75(11)40-55(82)70-50(60(86)71-49)37-46-26-22-20-23-27-46/h20,22-23,26-27,29-32,43-45,49-54,59H,17-19,21,24-25,28,33-42H2,1-16H3,(H,70,82)(H,71,86)(H,72,93)(H,73,87)/t45-,49-,50-,51-,52-,53-,54-,59-/m0/s1.

What are the key properties of (3S,9S,12S,18S,27S,30S,34S)-12-benzyl-27-[(2S)-butan-2-yl]-9-butyl-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)-12-benzyl-27-[(2S)-butan-2-yl]-9-butyl-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 1318.11 g/mol, XLogP of 3.90, 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)-12-benzyl-27-[(2S)-butan-2-yl]-9-butyl-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 156691890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).