(3S,9S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-9-butyl-12-[(3-chlorocyclohexyl)methyl]-18-[(4-chlorocyclohexyl)methyl]-1,6,6,7,16,19,22,25,31-nonamethyl-3,30-bis(2-methylpropyl)-34-(pyrrolidine-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

C67H114Cl2N12O12 — CID 176839019

About (3S,9S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-9-butyl-12-[(3-chlorocyclohexyl)methyl]-18-[(4-chlorocyclohexyl)methyl]-1,6,6,7,16,19,22,25,31-nonamethyl-3,30-bis(2-methylpropyl)-34-(pyrrolidine-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-[(3-chlorocyclohexyl)methyl]-18-[(4-chlorocyclohexyl)methyl]-1,6,6,7,16,19,22,25,31-nonamethyl-3,30-bis(2-methylpropyl)-34-(pyrrolidine-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 176839019) has the molecular formula C67H114Cl2N12O12 and a molecular weight of 1350.63 g/mol. Its IUPAC name is (3S,9S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-9-butyl-12-[(3-chlorocyclohexyl)methyl]-18-[(4-chlorocyclohexyl)methyl]-1,6,6,7,16,19,22,25,31-nonamethyl-3,30-bis(2-methylpropyl)-34-(pyrrolidine-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-[(3-chlorocyclohexyl)methyl]-18-[(4-chlorocyclohexyl)methyl]-1,6,6,7,16,19,22,25,31-nonamethyl-3,30-bis(2-methylpropyl)-34-(pyrrolidine-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: 176839019
• Molecular Formula: C67H114Cl2N12O12
• Molecular Weight: 1350.63 g/mol
• Exact Mass: 1348.81
• IUPAC Name: (3S,9S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-9-butyl-12-[(3-chlorocyclohexyl)methyl]-18-[(4-chlorocyclohexyl)methyl]-1,6,6,7,16,19,22,25,31-nonamethyl-3,30-bis(2-methylpropyl)-34-(pyrrolidine-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(Cl)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)N2CCCC2)N(C)C(=O)[C@H](CC(C)C)NC(=O)C(C)(C)N(C)C1=O
• InChI: InChI=1S/C67H114Cl2N12O12/c1-17-19-25-48-62(89)80(16)67(8,9)66(93)72-50(32-41(3)4)61(88)79(15)53(64(91)81-30-20-21-31-81)37-55(83)77(13)51(33-42(5)6)60(87)73-58(43(7)18-2)65(92)76(12)39-56(84)74(10)40-57(85)78(14)52(36-44-26-28-46(68)29-27-44)63(90)75(11)38-54(82)70-49(59(86)71-48)35-45-23-22-24-47(69)34-45/h41-53,58H,17-40H2,1-16H3,(H,70,82)(H,71,86)(H,72,93)(H,73,87)/t43-,44?,45?,46?,47?,48-,49-,50-,51-,52-,53-,58-/m0/s1
• InChIKey: ABZBIJGFNTYWFT-XQOUPVRFSA-N
• XLogP: 4.75
• 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	1350.63
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', '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-[(3-chlorocyclohexyl)methyl]-18-[(4-chlorocyclohexyl)methyl]-1,6,6,7,16,19,22,25,31-nonamethyl-3,30-bis(2-methylpropyl)-34-(pyrrolidine-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-[(3-chlorocyclohexyl)methyl]-18-[(4-chlorocyclohexyl)methyl]-1,6,6,7,16,19,22,25,31-nonamethyl-3,30-bis(2-methylpropyl)-34-(pyrrolidine-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 176839019) is (3S,9S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-9-butyl-12-[(3-chlorocyclohexyl)methyl]-18-[(4-chlorocyclohexyl)methyl]-1,6,6,7,16,19,22,25,31-nonamethyl-3,30-bis(2-methylpropyl)-34-(pyrrolidine-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-[(3-chlorocyclohexyl)methyl]-18-[(4-chlorocyclohexyl)methyl]-1,6,6,7,16,19,22,25,31-nonamethyl-3,30-bis(2-methylpropyl)-34-(pyrrolidine-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-[(3-chlorocyclohexyl)methyl]-18-[(4-chlorocyclohexyl)methyl]-1,6,6,7,16,19,22,25,31-nonamethyl-3,30-bis(2-methylpropyl)-34-(pyrrolidine-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(Cl)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)N2CCCC2)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-[(3-chlorocyclohexyl)methyl]-18-[(4-chlorocyclohexyl)methyl]-1,6,6,7,16,19,22,25,31-nonamethyl-3,30-bis(2-methylpropyl)-34-(pyrrolidine-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 ABZBIJGFNTYWFT-XQOUPVRFSA-N. The full InChI is InChI=1S/C67H114Cl2N12O12/c1-17-19-25-48-62(89)80(16)67(8,9)66(93)72-50(32-41(3)4)61(88)79(15)53(64(91)81-30-20-21-31-81)37-55(83)77(13)51(33-42(5)6)60(87)73-58(43(7)18-2)65(92)76(12)39-56(84)74(10)40-57(85)78(14)52(36-44-26-28-46(68)29-27-44)63(90)75(11)38-54(82)70-49(59(86)71-48)35-45-23-22-24-47(69)34-45/h41-53,58H,17-40H2,1-16H3,(H,70,82)(H,71,86)(H,72,93)(H,73,87)/t43-,44?,45?,46?,47?,48-,49-,50-,51-,52-,53-,58-/m0/s1.

What are the key properties of (3S,9S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-9-butyl-12-[(3-chlorocyclohexyl)methyl]-18-[(4-chlorocyclohexyl)methyl]-1,6,6,7,16,19,22,25,31-nonamethyl-3,30-bis(2-methylpropyl)-34-(pyrrolidine-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-[(3-chlorocyclohexyl)methyl]-18-[(4-chlorocyclohexyl)methyl]-1,6,6,7,16,19,22,25,31-nonamethyl-3,30-bis(2-methylpropyl)-34-(pyrrolidine-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 1350.63 g/mol, XLogP of 4.75, 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-[(3-chlorocyclohexyl)methyl]-18-[(4-chlorocyclohexyl)methyl]-1,6,6,7,16,19,22,25,31-nonamethyl-3,30-bis(2-methylpropyl)-34-(pyrrolidine-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 176839019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).