(3S,9S,12S,18S,27S,30S,34S)-12-[(5-bromothiolan-2-yl)methyl]-27-[(2S)-butan-2-yl]-9-butyl-18-[(4-chlorocyclohexyl)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

C66H112BrClN12O12S — CID 176839024

About (3S,9S,12S,18S,27S,30S,34S)-12-[(5-bromothiolan-2-yl)methyl]-27-[(2S)-butan-2-yl]-9-butyl-18-[(4-chlorocyclohexyl)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-[(5-bromothiolan-2-yl)methyl]-27-[(2S)-butan-2-yl]-9-butyl-18-[(4-chlorocyclohexyl)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 176839024) has the molecular formula C66H112BrClN12O12S and a molecular weight of 1413.12 g/mol. Its IUPAC name is (3S,9S,12S,18S,27S,30S,34S)-12-[(5-bromothiolan-2-yl)methyl]-27-[(2S)-butan-2-yl]-9-butyl-18-[(4-chlorocyclohexyl)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-[(5-bromothiolan-2-yl)methyl]-27-[(2S)-butan-2-yl]-9-butyl-18-[(4-chlorocyclohexyl)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: 176839024
• Molecular Formula: C66H112BrClN12O12S
• Molecular Weight: 1413.12 g/mol
• Exact Mass: 1410.71
• IUPAC Name: (3S,9S,12S,18S,27S,30S,34S)-12-[(5-bromothiolan-2-yl)methyl]-27-[(2S)-butan-2-yl]-9-butyl-18-[(4-chlorocyclohexyl)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](CC2CCC(Br)S2)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/C66H112BrClN12O12S/c1-17-19-23-46-61(88)79(16)66(8,9)65(92)71-48(32-40(3)4)60(87)78(15)51(63(90)80-30-21-20-22-31-80)36-54(82)76(13)49(33-41(5)6)59(86)72-57(42(7)18-2)64(91)75(12)38-55(83)73(10)39-56(84)77(14)50(34-43-24-26-44(68)27-25-43)62(89)74(11)37-53(81)69-47(58(85)70-46)35-45-28-29-52(67)93-45/h40-52,57H,17-39H2,1-16H3,(H,69,81)(H,70,85)(H,71,92)(H,72,86)/t42-,43?,44?,45?,46-,47-,48-,49-,50-,51-,52?,57-/m0/s1
• InChIKey: LMYODOGFUVBGNC-ORPGJXRBSA-N
• XLogP: 4.96
• TPSA: 278.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1413.12
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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)-12-[(5-bromothiolan-2-yl)methyl]-27-[(2S)-butan-2-yl]-9-butyl-18-[(4-chlorocyclohexyl)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-[(5-bromothiolan-2-yl)methyl]-27-[(2S)-butan-2-yl]-9-butyl-18-[(4-chlorocyclohexyl)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 176839024) is (3S,9S,12S,18S,27S,30S,34S)-12-[(5-bromothiolan-2-yl)methyl]-27-[(2S)-butan-2-yl]-9-butyl-18-[(4-chlorocyclohexyl)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-[(5-bromothiolan-2-yl)methyl]-27-[(2S)-butan-2-yl]-9-butyl-18-[(4-chlorocyclohexyl)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-[(5-bromothiolan-2-yl)methyl]-27-[(2S)-butan-2-yl]-9-butyl-18-[(4-chlorocyclohexyl)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](CC2CCC(Br)S2)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-[(5-bromothiolan-2-yl)methyl]-27-[(2S)-butan-2-yl]-9-butyl-18-[(4-chlorocyclohexyl)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 LMYODOGFUVBGNC-ORPGJXRBSA-N. The full InChI is InChI=1S/C66H112BrClN12O12S/c1-17-19-23-46-61(88)79(16)66(8,9)65(92)71-48(32-40(3)4)60(87)78(15)51(63(90)80-30-21-20-22-31-80)36-54(82)76(13)49(33-41(5)6)59(86)72-57(42(7)18-2)64(91)75(12)38-55(83)73(10)39-56(84)77(14)50(34-43-24-26-44(68)27-25-43)62(89)74(11)37-53(81)69-47(58(85)70-46)35-45-28-29-52(67)93-45/h40-52,57H,17-39H2,1-16H3,(H,69,81)(H,70,85)(H,71,92)(H,72,86)/t42-,43?,44?,45?,46-,47-,48-,49-,50-,51-,52?,57-/m0/s1.

What are the key properties of (3S,9S,12S,18S,27S,30S,34S)-12-[(5-bromothiolan-2-yl)methyl]-27-[(2S)-butan-2-yl]-9-butyl-18-[(4-chlorocyclohexyl)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-[(5-bromothiolan-2-yl)methyl]-27-[(2S)-butan-2-yl]-9-butyl-18-[(4-chlorocyclohexyl)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 1413.12 g/mol, XLogP of 4.96, 14 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,9S,12S,18S,27S,30S,34S)-12-[(5-bromothiolan-2-yl)methyl]-27-[(2S)-butan-2-yl]-9-butyl-18-[(4-chlorocyclohexyl)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 176839024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).