(3S,6S,9S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-9-butyl-18-[(4-chlorocyclohexyl)methyl]-12-[(3-iodocyclohexyl)methyl]-1,7,16,19,22,25,31-heptamethyl-3,30-bis(2-methylpropyl)-34-(piperidine-1-carbonyl)-6-[[2-(trifluoromethoxy)cyclohexyl]methyl]-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone

C74H123ClF3IN12O13 — CID 176839167

About (3S,6S,9S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-9-butyl-18-[(4-chlorocyclohexyl)methyl]-12-[(3-iodocyclohexyl)methyl]-1,7,16,19,22,25,31-heptamethyl-3,30-bis(2-methylpropyl)-34-(piperidine-1-carbonyl)-6-[[2-(trifluoromethoxy)cyclohexyl]methyl]-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,6S,9S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-9-butyl-18-[(4-chlorocyclohexyl)methyl]-12-[(3-iodocyclohexyl)methyl]-1,7,16,19,22,25,31-heptamethyl-3,30-bis(2-methylpropyl)-34-(piperidine-1-carbonyl)-6-[[2-(trifluoromethoxy)cyclohexyl]methyl]-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 176839167) has the molecular formula C74H123ClF3IN12O13 and a molecular weight of 1608.22 g/mol. Its IUPAC name is (3S,6S,9S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-9-butyl-18-[(4-chlorocyclohexyl)methyl]-12-[(3-iodocyclohexyl)methyl]-1,7,16,19,22,25,31-heptamethyl-3,30-bis(2-methylpropyl)-34-(piperidine-1-carbonyl)-6-[[2-(trifluoromethoxy)cyclohexyl]methyl]-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,6S,9S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-9-butyl-18-[(4-chlorocyclohexyl)methyl]-12-[(3-iodocyclohexyl)methyl]-1,7,16,19,22,25,31-heptamethyl-3,30-bis(2-methylpropyl)-34-(piperidine-1-carbonyl)-6-[[2-(trifluoromethoxy)cyclohexyl]methyl]-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: 176839167
• Molecular Formula: C74H123ClF3IN12O13
• Molecular Weight: 1608.22 g/mol
• Exact Mass: 1606.80
• IUPAC Name: (3S,6S,9S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-9-butyl-18-[(4-chlorocyclohexyl)methyl]-12-[(3-iodocyclohexyl)methyl]-1,7,16,19,22,25,31-heptamethyl-3,30-bis(2-methylpropyl)-34-(piperidine-1-carbonyl)-6-[[2-(trifluoromethoxy)cyclohexyl]methyl]-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(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@H](CC2CCCCC2OC(F)(F)F)N(C)C1=O
• InChI: InChI=1S/C74H123ClF3IN12O13/c1-15-17-27-53-69(99)89(13)57(40-50-25-19-20-28-60(50)104-74(76,77)78)67(97)82-55(35-45(3)4)70(100)90(14)59(72(102)91-33-21-18-22-34-91)41-62(93)87(11)56(36-46(5)6)68(98)83-65(47(7)16-2)73(103)86(10)43-63(94)84(8)44-64(95)88(12)58(39-48-29-31-51(75)32-30-48)71(101)85(9)42-61(92)80-54(66(96)81-53)38-49-24-23-26-52(79)37-49/h45-60,65H,15-44H2,1-14H3,(H,80,92)(H,81,96)(H,82,97)(H,83,98)/t47-,48?,49?,50?,51?,52?,53-,54-,55-,56-,57-,58-,59-,60?,65-/m0/s1
• InChIKey: ACWXFIFUMLGBQP-QHVYOGASSA-N
• XLogP: 7.41
• TPSA: 288.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1608.22
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-9-butyl-18-[(4-chlorocyclohexyl)methyl]-12-[(3-iodocyclohexyl)methyl]-1,7,16,19,22,25,31-heptamethyl-3,30-bis(2-methylpropyl)-34-(piperidine-1-carbonyl)-6-[[2-(trifluoromethoxy)cyclohexyl]methyl]-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,6S,9S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-9-butyl-18-[(4-chlorocyclohexyl)methyl]-12-[(3-iodocyclohexyl)methyl]-1,7,16,19,22,25,31-heptamethyl-3,30-bis(2-methylpropyl)-34-(piperidine-1-carbonyl)-6-[[2-(trifluoromethoxy)cyclohexyl]methyl]-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 176839167) is (3S,6S,9S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-9-butyl-18-[(4-chlorocyclohexyl)methyl]-12-[(3-iodocyclohexyl)methyl]-1,7,16,19,22,25,31-heptamethyl-3,30-bis(2-methylpropyl)-34-(piperidine-1-carbonyl)-6-[[2-(trifluoromethoxy)cyclohexyl]methyl]-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,6S,9S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-9-butyl-18-[(4-chlorocyclohexyl)methyl]-12-[(3-iodocyclohexyl)methyl]-1,7,16,19,22,25,31-heptamethyl-3,30-bis(2-methylpropyl)-34-(piperidine-1-carbonyl)-6-[[2-(trifluoromethoxy)cyclohexyl]methyl]-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,6S,9S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-9-butyl-18-[(4-chlorocyclohexyl)methyl]-12-[(3-iodocyclohexyl)methyl]-1,7,16,19,22,25,31-heptamethyl-3,30-bis(2-methylpropyl)-34-(piperidine-1-carbonyl)-6-[[2-(trifluoromethoxy)cyclohexyl]methyl]-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(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@H](CC2CCCCC2OC(F)(F)F)N(C)C1=O.

What is the InChIKey of (3S,6S,9S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-9-butyl-18-[(4-chlorocyclohexyl)methyl]-12-[(3-iodocyclohexyl)methyl]-1,7,16,19,22,25,31-heptamethyl-3,30-bis(2-methylpropyl)-34-(piperidine-1-carbonyl)-6-[[2-(trifluoromethoxy)cyclohexyl]methyl]-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 ACWXFIFUMLGBQP-QHVYOGASSA-N. The full InChI is InChI=1S/C74H123ClF3IN12O13/c1-15-17-27-53-69(99)89(13)57(40-50-25-19-20-28-60(50)104-74(76,77)78)67(97)82-55(35-45(3)4)70(100)90(14)59(72(102)91-33-21-18-22-34-91)41-62(93)87(11)56(36-46(5)6)68(98)83-65(47(7)16-2)73(103)86(10)43-63(94)84(8)44-64(95)88(12)58(39-48-29-31-51(75)32-30-48)71(101)85(9)42-61(92)80-54(66(96)81-53)38-49-24-23-26-52(79)37-49/h45-60,65H,15-44H2,1-14H3,(H,80,92)(H,81,96)(H,82,97)(H,83,98)/t47-,48?,49?,50?,51?,52?,53-,54-,55-,56-,57-,58-,59-,60?,65-/m0/s1.

What are the key properties of (3S,6S,9S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-9-butyl-18-[(4-chlorocyclohexyl)methyl]-12-[(3-iodocyclohexyl)methyl]-1,7,16,19,22,25,31-heptamethyl-3,30-bis(2-methylpropyl)-34-(piperidine-1-carbonyl)-6-[[2-(trifluoromethoxy)cyclohexyl]methyl]-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,6S,9S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-9-butyl-18-[(4-chlorocyclohexyl)methyl]-12-[(3-iodocyclohexyl)methyl]-1,7,16,19,22,25,31-heptamethyl-3,30-bis(2-methylpropyl)-34-(piperidine-1-carbonyl)-6-[[2-(trifluoromethoxy)cyclohexyl]methyl]-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 1608.22 g/mol, XLogP of 7.41, 17 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-9-butyl-18-[(4-chlorocyclohexyl)methyl]-12-[(3-iodocyclohexyl)methyl]-1,7,16,19,22,25,31-heptamethyl-3,30-bis(2-methylpropyl)-34-(piperidine-1-carbonyl)-6-[[2-(trifluoromethoxy)cyclohexyl]methyl]-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 176839167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).