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

C73H123Cl2IN12O12 — CID 176840342

About (3S,6S,9S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-9-butyl-6-[(2-chlorocyclohexyl)methyl]-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)-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-6-[(2-chlorocyclohexyl)methyl]-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)-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 176840342) has the molecular formula C73H123Cl2IN12O12 and a molecular weight of 1558.67 g/mol. Its IUPAC name is (3S,6S,9S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-9-butyl-6-[(2-chlorocyclohexyl)methyl]-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)-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-6-[(2-chlorocyclohexyl)methyl]-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)-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: 176840342
• Molecular Formula: C73H123Cl2IN12O12
• Molecular Weight: 1558.67 g/mol
• Exact Mass: 1556.78
• IUPAC Name: (3S,6S,9S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-9-butyl-6-[(2-chlorocyclohexyl)methyl]-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)-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](CC2CCCCC2Cl)N(C)C1=O
• InChI: InChI=1S/C73H123Cl2IN12O12/c1-15-17-28-54-69(96)86(13)58(40-50-25-19-20-27-53(50)75)67(94)79-56(35-45(3)4)70(97)87(14)60(72(99)88-33-21-18-22-34-88)41-62(90)84(11)57(36-46(5)6)68(95)80-65(47(7)16-2)73(100)83(10)43-63(91)81(8)44-64(92)85(12)59(39-48-29-31-51(74)32-30-48)71(98)82(9)42-61(89)77-55(66(93)78-54)38-49-24-23-26-52(76)37-49/h45-60,65H,15-44H2,1-14H3,(H,77,89)(H,78,93)(H,79,94)(H,80,95)/t47-,48?,49?,50?,51?,52?,53?,54-,55-,56-,57-,58-,59-,60-,65-/m0/s1
• InChIKey: LRAJTTFDHFEPAM-GKUVDMKGSA-N
• XLogP: 7.11
• TPSA: 278.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1558.67
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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-6-[(2-chlorocyclohexyl)methyl]-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)-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-6-[(2-chlorocyclohexyl)methyl]-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)-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 176840342) is (3S,6S,9S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-9-butyl-6-[(2-chlorocyclohexyl)methyl]-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)-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-6-[(2-chlorocyclohexyl)methyl]-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)-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-6-[(2-chlorocyclohexyl)methyl]-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)-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](CC2CCCCC2Cl)N(C)C1=O.

What is the InChIKey of (3S,6S,9S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-9-butyl-6-[(2-chlorocyclohexyl)methyl]-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)-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 LRAJTTFDHFEPAM-GKUVDMKGSA-N. The full InChI is InChI=1S/C73H123Cl2IN12O12/c1-15-17-28-54-69(96)86(13)58(40-50-25-19-20-27-53(50)75)67(94)79-56(35-45(3)4)70(97)87(14)60(72(99)88-33-21-18-22-34-88)41-62(90)84(11)57(36-46(5)6)68(95)80-65(47(7)16-2)73(100)83(10)43-63(91)81(8)44-64(92)85(12)59(39-48-29-31-51(74)32-30-48)71(98)82(9)42-61(89)77-55(66(93)78-54)38-49-24-23-26-52(76)37-49/h45-60,65H,15-44H2,1-14H3,(H,77,89)(H,78,93)(H,79,94)(H,80,95)/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-6-[(2-chlorocyclohexyl)methyl]-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)-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-6-[(2-chlorocyclohexyl)methyl]-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)-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 1558.67 g/mol, XLogP of 7.11, 16 rotatable bonds, 4 hydrogen bond donors, and 12 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-6-[(2-chlorocyclohexyl)methyl]-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)-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 176840342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).