(3S,9S,12S,18S,27S,30S)-27-[(2S)-butan-2-yl]-12-[(3-iodophenyl)methyl]-1,6,6,7,16,19,22,25,31-nonamethyl-3,30-bis(2-methylpropyl)-34-(piperidine-1-carbonyl)-9-prop-2-ynyl-18-[[4-(trifluoromethoxy)phenyl]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

C68H98F3IN12O13 — CID 171917678

About (3S,9S,12S,18S,27S,30S)-27-[(2S)-butan-2-yl]-12-[(3-iodophenyl)methyl]-1,6,6,7,16,19,22,25,31-nonamethyl-3,30-bis(2-methylpropyl)-34-(piperidine-1-carbonyl)-9-prop-2-ynyl-18-[[4-(trifluoromethoxy)phenyl]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,9S,12S,18S,27S,30S)-27-[(2S)-butan-2-yl]-12-[(3-iodophenyl)methyl]-1,6,6,7,16,19,22,25,31-nonamethyl-3,30-bis(2-methylpropyl)-34-(piperidine-1-carbonyl)-9-prop-2-ynyl-18-[[4-(trifluoromethoxy)phenyl]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 171917678) has the molecular formula C68H98F3IN12O13 and a molecular weight of 1475.50 g/mol. Its IUPAC name is (3S,9S,12S,18S,27S,30S)-27-[(2S)-butan-2-yl]-12-[(3-iodophenyl)methyl]-1,6,6,7,16,19,22,25,31-nonamethyl-3,30-bis(2-methylpropyl)-34-(piperidine-1-carbonyl)-9-prop-2-ynyl-18-[[4-(trifluoromethoxy)phenyl]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,9S,12S,18S,27S,30S)-27-[(2S)-butan-2-yl]-12-[(3-iodophenyl)methyl]-1,6,6,7,16,19,22,25,31-nonamethyl-3,30-bis(2-methylpropyl)-34-(piperidine-1-carbonyl)-9-prop-2-ynyl-18-[[4-(trifluoromethoxy)phenyl]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: 171917678
• Molecular Formula: C68H98F3IN12O13
• Molecular Weight: 1475.50 g/mol
• Exact Mass: 1474.64
• IUPAC Name: (3S,9S,12S,18S,27S,30S)-27-[(2S)-butan-2-yl]-12-[(3-iodophenyl)methyl]-1,6,6,7,16,19,22,25,31-nonamethyl-3,30-bis(2-methylpropyl)-34-(piperidine-1-carbonyl)-9-prop-2-ynyl-18-[[4-(trifluoromethoxy)phenyl]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: C#CC[C@@H]1NC(=O)[C@H](Cc2cccc(I)c2)NC(=O)CN(C)C(=O)[C@H](Cc2ccc(OC(F)(F)F)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)CC(C(=O)N2CCCCC2)N(C)C(=O)[C@H](CC(C)C)NC(=O)C(C)(C)N(C)C1=O
• InChI: InChI=1S/C68H98F3IN12O13/c1-17-23-48-62(92)83(16)67(8,9)66(96)75-50(32-41(3)4)61(91)82(15)53(64(94)84-30-20-19-21-31-84)37-55(86)80(13)51(33-42(5)6)60(90)76-58(43(7)18-2)65(95)79(12)39-56(87)77(10)40-57(88)81(14)52(36-44-26-28-47(29-27-44)97-68(69,70)71)63(93)78(11)38-54(85)73-49(59(89)74-48)35-45-24-22-25-46(72)34-45/h1,22,24-29,34,41-43,48-53,58H,18-21,23,30-33,35-40H2,2-16H3,(H,73,85)(H,74,89)(H,75,96)(H,76,90)/t43-,48-,49-,50-,51-,52-,53?,58-/m0/s1
• InChIKey: XQQQQMYNYMLXFD-RKPIFMJPSA-N
• XLogP: 3.59
• TPSA: 288.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1475.50
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,9S,12S,18S,27S,30S)-27-[(2S)-butan-2-yl]-12-[(3-iodophenyl)methyl]-1,6,6,7,16,19,22,25,31-nonamethyl-3,30-bis(2-methylpropyl)-34-(piperidine-1-carbonyl)-9-prop-2-ynyl-18-[[4-(trifluoromethoxy)phenyl]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,9S,12S,18S,27S,30S)-27-[(2S)-butan-2-yl]-12-[(3-iodophenyl)methyl]-1,6,6,7,16,19,22,25,31-nonamethyl-3,30-bis(2-methylpropyl)-34-(piperidine-1-carbonyl)-9-prop-2-ynyl-18-[[4-(trifluoromethoxy)phenyl]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 171917678) is (3S,9S,12S,18S,27S,30S)-27-[(2S)-butan-2-yl]-12-[(3-iodophenyl)methyl]-1,6,6,7,16,19,22,25,31-nonamethyl-3,30-bis(2-methylpropyl)-34-(piperidine-1-carbonyl)-9-prop-2-ynyl-18-[[4-(trifluoromethoxy)phenyl]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,9S,12S,18S,27S,30S)-27-[(2S)-butan-2-yl]-12-[(3-iodophenyl)methyl]-1,6,6,7,16,19,22,25,31-nonamethyl-3,30-bis(2-methylpropyl)-34-(piperidine-1-carbonyl)-9-prop-2-ynyl-18-[[4-(trifluoromethoxy)phenyl]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,9S,12S,18S,27S,30S)-27-[(2S)-butan-2-yl]-12-[(3-iodophenyl)methyl]-1,6,6,7,16,19,22,25,31-nonamethyl-3,30-bis(2-methylpropyl)-34-(piperidine-1-carbonyl)-9-prop-2-ynyl-18-[[4-(trifluoromethoxy)phenyl]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 C#CC[C@@H]1NC(=O)[C@H](Cc2cccc(I)c2)NC(=O)CN(C)C(=O)[C@H](Cc2ccc(OC(F)(F)F)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)CC(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)-27-[(2S)-butan-2-yl]-12-[(3-iodophenyl)methyl]-1,6,6,7,16,19,22,25,31-nonamethyl-3,30-bis(2-methylpropyl)-34-(piperidine-1-carbonyl)-9-prop-2-ynyl-18-[[4-(trifluoromethoxy)phenyl]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 XQQQQMYNYMLXFD-RKPIFMJPSA-N. The full InChI is InChI=1S/C68H98F3IN12O13/c1-17-23-48-62(92)83(16)67(8,9)66(96)75-50(32-41(3)4)61(91)82(15)53(64(94)84-30-20-19-21-31-84)37-55(86)80(13)51(33-42(5)6)60(90)76-58(43(7)18-2)65(95)79(12)39-56(87)77(10)40-57(88)81(14)52(36-44-26-28-47(29-27-44)97-68(69,70)71)63(93)78(11)38-54(85)73-49(59(89)74-48)35-45-24-22-25-46(72)34-45/h1,22,24-29,34,41-43,48-53,58H,18-21,23,30-33,35-40H2,2-16H3,(H,73,85)(H,74,89)(H,75,96)(H,76,90)/t43-,48-,49-,50-,51-,52-,53?,58-/m0/s1.

What are the key properties of (3S,9S,12S,18S,27S,30S)-27-[(2S)-butan-2-yl]-12-[(3-iodophenyl)methyl]-1,6,6,7,16,19,22,25,31-nonamethyl-3,30-bis(2-methylpropyl)-34-(piperidine-1-carbonyl)-9-prop-2-ynyl-18-[[4-(trifluoromethoxy)phenyl]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,9S,12S,18S,27S,30S)-27-[(2S)-butan-2-yl]-12-[(3-iodophenyl)methyl]-1,6,6,7,16,19,22,25,31-nonamethyl-3,30-bis(2-methylpropyl)-34-(piperidine-1-carbonyl)-9-prop-2-ynyl-18-[[4-(trifluoromethoxy)phenyl]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 1475.50 g/mol, XLogP of 3.59, 13 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)-27-[(2S)-butan-2-yl]-12-[(3-iodophenyl)methyl]-1,6,6,7,16,19,22,25,31-nonamethyl-3,30-bis(2-methylpropyl)-34-(piperidine-1-carbonyl)-9-prop-2-ynyl-18-[[4-(trifluoromethoxy)phenyl]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 171917678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).