(3S,9S,12S,18S,27S,30S)-27-[(2S)-butan-2-yl]-9-[(2-chlorophenyl)methyl]-12-[(3-iodophenyl)methyl]-1,6,6,7,16,19,22,25,31-nonamethyl-18-[(4-methylphenyl)methyl]-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

C72H104ClIN12O12 — CID 171917328

About (3S,9S,12S,18S,27S,30S)-27-[(2S)-butan-2-yl]-9-[(2-chlorophenyl)methyl]-12-[(3-iodophenyl)methyl]-1,6,6,7,16,19,22,25,31-nonamethyl-18-[(4-methylphenyl)methyl]-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)-27-[(2S)-butan-2-yl]-9-[(2-chlorophenyl)methyl]-12-[(3-iodophenyl)methyl]-1,6,6,7,16,19,22,25,31-nonamethyl-18-[(4-methylphenyl)methyl]-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 171917328) has the molecular formula C72H104ClIN12O12 and a molecular weight of 1492.05 g/mol. Its IUPAC name is (3S,9S,12S,18S,27S,30S)-27-[(2S)-butan-2-yl]-9-[(2-chlorophenyl)methyl]-12-[(3-iodophenyl)methyl]-1,6,6,7,16,19,22,25,31-nonamethyl-18-[(4-methylphenyl)methyl]-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)-27-[(2S)-butan-2-yl]-9-[(2-chlorophenyl)methyl]-12-[(3-iodophenyl)methyl]-1,6,6,7,16,19,22,25,31-nonamethyl-18-[(4-methylphenyl)methyl]-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: 171917328
• Molecular Formula: C72H104ClIN12O12
• Molecular Weight: 1492.05 g/mol
• Exact Mass: 1490.66
• IUPAC Name: (3S,9S,12S,18S,27S,30S)-27-[(2S)-butan-2-yl]-9-[(2-chlorophenyl)methyl]-12-[(3-iodophenyl)methyl]-1,6,6,7,16,19,22,25,31-nonamethyl-18-[(4-methylphenyl)methyl]-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: CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)CC(C(=O)N2CCCCC2)N(C)C(=O)[C@H](CC(C)C)NC(=O)C(C)(C)N(C)C(=O)[C@H](Cc2ccccc2Cl)NC(=O)[C@H](Cc2cccc(I)c2)NC(=O)CN(C)C(=O)[C@H](Cc2ccc(C)cc2)N(C)C(=O)CN(C)C(=O)CN(C)C1=O
• InChI: InChI=1S/C72H104ClIN12O12/c1-17-47(7)63-70(97)81(12)42-61(89)79(10)43-62(90)83(14)57(38-48-30-28-46(6)29-31-48)68(95)80(11)41-59(87)75-53(37-49-24-23-26-51(74)36-49)64(91)76-55(39-50-25-19-20-27-52(50)73)67(94)85(16)72(8,9)71(98)77-54(34-44(2)3)66(93)84(15)58(69(96)86-32-21-18-22-33-86)40-60(88)82(13)56(35-45(4)5)65(92)78-63/h19-20,23-31,36,44-45,47,53-58,63H,17-18,21-22,32-35,37-43H2,1-16H3,(H,75,87)(H,76,91)(H,77,98)(H,78,92)/t47-,53-,54-,55-,56-,57-,58?,63-/m0/s1
• InChIKey: NRGNMVAKDFTIOK-UCFGWQPOSA-N
• XLogP: 4.87
• TPSA: 278.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1492.05
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,9S,12S,18S,27S,30S)-27-[(2S)-butan-2-yl]-9-[(2-chlorophenyl)methyl]-12-[(3-iodophenyl)methyl]-1,6,6,7,16,19,22,25,31-nonamethyl-18-[(4-methylphenyl)methyl]-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)-27-[(2S)-butan-2-yl]-9-[(2-chlorophenyl)methyl]-12-[(3-iodophenyl)methyl]-1,6,6,7,16,19,22,25,31-nonamethyl-18-[(4-methylphenyl)methyl]-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 171917328) is (3S,9S,12S,18S,27S,30S)-27-[(2S)-butan-2-yl]-9-[(2-chlorophenyl)methyl]-12-[(3-iodophenyl)methyl]-1,6,6,7,16,19,22,25,31-nonamethyl-18-[(4-methylphenyl)methyl]-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)-27-[(2S)-butan-2-yl]-9-[(2-chlorophenyl)methyl]-12-[(3-iodophenyl)methyl]-1,6,6,7,16,19,22,25,31-nonamethyl-18-[(4-methylphenyl)methyl]-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)-27-[(2S)-butan-2-yl]-9-[(2-chlorophenyl)methyl]-12-[(3-iodophenyl)methyl]-1,6,6,7,16,19,22,25,31-nonamethyl-18-[(4-methylphenyl)methyl]-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 CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)CC(C(=O)N2CCCCC2)N(C)C(=O)[C@H](CC(C)C)NC(=O)C(C)(C)N(C)C(=O)[C@H](Cc2ccccc2Cl)NC(=O)[C@H](Cc2cccc(I)c2)NC(=O)CN(C)C(=O)[C@H](Cc2ccc(C)cc2)N(C)C(=O)CN(C)C(=O)CN(C)C1=O.

What is the InChIKey of (3S,9S,12S,18S,27S,30S)-27-[(2S)-butan-2-yl]-9-[(2-chlorophenyl)methyl]-12-[(3-iodophenyl)methyl]-1,6,6,7,16,19,22,25,31-nonamethyl-18-[(4-methylphenyl)methyl]-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 NRGNMVAKDFTIOK-UCFGWQPOSA-N. The full InChI is InChI=1S/C72H104ClIN12O12/c1-17-47(7)63-70(97)81(12)42-61(89)79(10)43-62(90)83(14)57(38-48-30-28-46(6)29-31-48)68(95)80(11)41-59(87)75-53(37-49-24-23-26-51(74)36-49)64(91)76-55(39-50-25-19-20-27-52(50)73)67(94)85(16)72(8,9)71(98)77-54(34-44(2)3)66(93)84(15)58(69(96)86-32-21-18-22-33-86)40-60(88)82(13)56(35-45(4)5)65(92)78-63/h19-20,23-31,36,44-45,47,53-58,63H,17-18,21-22,32-35,37-43H2,1-16H3,(H,75,87)(H,76,91)(H,77,98)(H,78,92)/t47-,53-,54-,55-,56-,57-,58?,63-/m0/s1.

What are the key properties of (3S,9S,12S,18S,27S,30S)-27-[(2S)-butan-2-yl]-9-[(2-chlorophenyl)methyl]-12-[(3-iodophenyl)methyl]-1,6,6,7,16,19,22,25,31-nonamethyl-18-[(4-methylphenyl)methyl]-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)-27-[(2S)-butan-2-yl]-9-[(2-chlorophenyl)methyl]-12-[(3-iodophenyl)methyl]-1,6,6,7,16,19,22,25,31-nonamethyl-18-[(4-methylphenyl)methyl]-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 1492.05 g/mol, XLogP of 4.87, 13 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)-27-[(2S)-butan-2-yl]-9-[(2-chlorophenyl)methyl]-12-[(3-iodophenyl)methyl]-1,6,6,7,16,19,22,25,31-nonamethyl-18-[(4-methylphenyl)methyl]-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 171917328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).