(3S,9S,12S,18S,27S,30S)-27-[(2S)-butan-2-yl]-9-butyl-18-[(4-chlorophenyl)methyl]-12-[(3-ethynylphenyl)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

C70H105ClN12O12 — CID 171918296

About (3S,9S,12S,18S,27S,30S)-27-[(2S)-butan-2-yl]-9-butyl-18-[(4-chlorophenyl)methyl]-12-[(3-ethynylphenyl)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)-27-[(2S)-butan-2-yl]-9-butyl-18-[(4-chlorophenyl)methyl]-12-[(3-ethynylphenyl)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 171918296) has the molecular formula C70H105ClN12O12 and a molecular weight of 1342.13 g/mol. Its IUPAC name is (3S,9S,12S,18S,27S,30S)-27-[(2S)-butan-2-yl]-9-butyl-18-[(4-chlorophenyl)methyl]-12-[(3-ethynylphenyl)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)-27-[(2S)-butan-2-yl]-9-butyl-18-[(4-chlorophenyl)methyl]-12-[(3-ethynylphenyl)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: 171918296
• Molecular Formula: C70H105ClN12O12
• Molecular Weight: 1342.13 g/mol
• Exact Mass: 1340.77
• IUPAC Name: (3S,9S,12S,18S,27S,30S)-27-[(2S)-butan-2-yl]-9-butyl-18-[(4-chlorophenyl)methyl]-12-[(3-ethynylphenyl)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: C#Cc1cccc(C[C@@H]2NC(=O)CN(C)C(=O)[C@H](Cc3ccc(Cl)cc3)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)N3CCCCC3)N(C)C(=O)[C@H](CC(C)C)NC(=O)C(C)(C)N(C)C(=O)[C@H](CCCC)NC2=O)c1
• InChI: InChI=1S/C70H105ClN12O12/c1-18-21-28-51-65(91)82(17)70(9,10)69(95)74-53(35-44(4)5)64(90)81(16)56(67(93)83-33-23-22-24-34-83)40-58(85)79(14)54(36-45(6)7)63(89)75-61(46(8)19-2)68(94)78(13)42-59(86)76(11)43-60(87)80(15)55(39-48-29-31-50(71)32-30-48)66(92)77(12)41-57(84)72-52(62(88)73-51)38-49-27-25-26-47(20-3)37-49/h3,25-27,29-32,37,44-46,51-56,61H,18-19,21-24,28,33-36,38-43H2,1-2,4-17H3,(H,72,84)(H,73,88)(H,74,95)(H,75,89)/t46-,51-,52-,53-,54-,55-,56?,61-/m0/s1
• InChIKey: XLQUQYPPLLEOGL-GMQNDVEVSA-N
• XLogP: 3.88
• TPSA: 278.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1342.13
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'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]-9-butyl-18-[(4-chlorophenyl)methyl]-12-[(3-ethynylphenyl)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)-27-[(2S)-butan-2-yl]-9-butyl-18-[(4-chlorophenyl)methyl]-12-[(3-ethynylphenyl)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 171918296) is (3S,9S,12S,18S,27S,30S)-27-[(2S)-butan-2-yl]-9-butyl-18-[(4-chlorophenyl)methyl]-12-[(3-ethynylphenyl)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)-27-[(2S)-butan-2-yl]-9-butyl-18-[(4-chlorophenyl)methyl]-12-[(3-ethynylphenyl)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)-27-[(2S)-butan-2-yl]-9-butyl-18-[(4-chlorophenyl)methyl]-12-[(3-ethynylphenyl)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 C#Cc1cccc(C[C@@H]2NC(=O)CN(C)C(=O)[C@H](Cc3ccc(Cl)cc3)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)N3CCCCC3)N(C)C(=O)[C@H](CC(C)C)NC(=O)C(C)(C)N(C)C(=O)[C@H](CCCC)NC2=O)c1.

What is the InChIKey of (3S,9S,12S,18S,27S,30S)-27-[(2S)-butan-2-yl]-9-butyl-18-[(4-chlorophenyl)methyl]-12-[(3-ethynylphenyl)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 XLQUQYPPLLEOGL-GMQNDVEVSA-N. The full InChI is InChI=1S/C70H105ClN12O12/c1-18-21-28-51-65(91)82(17)70(9,10)69(95)74-53(35-44(4)5)64(90)81(16)56(67(93)83-33-23-22-24-34-83)40-58(85)79(14)54(36-45(6)7)63(89)75-61(46(8)19-2)68(94)78(13)42-59(86)76(11)43-60(87)80(15)55(39-48-29-31-50(71)32-30-48)66(92)77(12)41-57(84)72-52(62(88)73-51)38-49-27-25-26-47(20-3)37-49/h3,25-27,29-32,37,44-46,51-56,61H,18-19,21-24,28,33-36,38-43H2,1-2,4-17H3,(H,72,84)(H,73,88)(H,74,95)(H,75,89)/t46-,51-,52-,53-,54-,55-,56?,61-/m0/s1.

What are the key properties of (3S,9S,12S,18S,27S,30S)-27-[(2S)-butan-2-yl]-9-butyl-18-[(4-chlorophenyl)methyl]-12-[(3-ethynylphenyl)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)-27-[(2S)-butan-2-yl]-9-butyl-18-[(4-chlorophenyl)methyl]-12-[(3-ethynylphenyl)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 1342.13 g/mol, XLogP of 3.88, 14 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-butyl-18-[(4-chlorophenyl)methyl]-12-[(3-ethynylphenyl)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 171918296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).