(3S,6S,9S,12S,18S,21S,24S,27S,34S)-27-benzyl-24-[(2S)-butan-2-yl]-18-[(1R)-1-hydroxyethyl]-6-[(3-hydroxy-3-methylbutoxy)methyl]-4,10,13,16,22,28,31-heptamethyl-3,9,21-tris(2-methylpropyl)-12-(2-phenylethyl)-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

C75H120N12O15 — CID 166795664

About (3S,6S,9S,12S,18S,21S,24S,27S,34S)-27-benzyl-24-[(2S)-butan-2-yl]-18-[(1R)-1-hydroxyethyl]-6-[(3-hydroxy-3-methylbutoxy)methyl]-4,10,13,16,22,28,31-heptamethyl-3,9,21-tris(2-methylpropyl)-12-(2-phenylethyl)-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,21S,24S,27S,34S)-27-benzyl-24-[(2S)-butan-2-yl]-18-[(1R)-1-hydroxyethyl]-6-[(3-hydroxy-3-methylbutoxy)methyl]-4,10,13,16,22,28,31-heptamethyl-3,9,21-tris(2-methylpropyl)-12-(2-phenylethyl)-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 166795664) has the molecular formula C75H120N12O15 and a molecular weight of 1429.85 g/mol. Its IUPAC name is (3S,6S,9S,12S,18S,21S,24S,27S,34S)-27-benzyl-24-[(2S)-butan-2-yl]-18-[(1R)-1-hydroxyethyl]-6-[(3-hydroxy-3-methylbutoxy)methyl]-4,10,13,16,22,28,31-heptamethyl-3,9,21-tris(2-methylpropyl)-12-(2-phenylethyl)-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,21S,24S,27S,34S)-27-benzyl-24-[(2S)-butan-2-yl]-18-[(1R)-1-hydroxyethyl]-6-[(3-hydroxy-3-methylbutoxy)methyl]-4,10,13,16,22,28,31-heptamethyl-3,9,21-tris(2-methylpropyl)-12-(2-phenylethyl)-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: 166795664
• Molecular Formula: C75H120N12O15
• Molecular Weight: 1429.85 g/mol
• Exact Mass: 1428.90
• IUPAC Name: (3S,6S,9S,12S,18S,21S,24S,27S,34S)-27-benzyl-24-[(2S)-butan-2-yl]-18-[(1R)-1-hydroxyethyl]-6-[(3-hydroxy-3-methylbutoxy)methyl]-4,10,13,16,22,28,31-heptamethyl-3,9,21-tris(2-methylpropyl)-12-(2-phenylethyl)-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](Cc2ccccc2)N(C)C(=O)CN(C)C(=O)C[C@@H](C(=O)N2CCCCC2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](COCCC(C)(C)O)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CCc2ccccc2)N(C)C(=O)CN(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)N(C)C1=O
• InChI: InChI=1S/C75H120N12O15/c1-19-50(8)64-74(100)86(18)59(41-49(6)7)68(94)79-65(51(9)88)73(99)81(13)45-63(91)82(14)56(34-33-52-29-23-20-24-30-52)72(98)85(17)58(40-48(4)5)67(93)77-55(46-102-38-35-75(10,11)101)70(96)84(16)57(39-47(2)3)66(92)76-54(71(97)87-36-27-22-28-37-87)43-61(89)80(12)44-62(90)83(15)60(69(95)78-64)42-53-31-25-21-26-32-53/h20-21,23-26,29-32,47-51,54-60,64-65,88,101H,19,22,27-28,33-46H2,1-18H3,(H,76,92)(H,77,93)(H,78,95)(H,79,94)/t50-,51+,54-,55-,56-,57-,58-,59-,60-,64-,65-/m0/s1
• InChIKey: DCGYBXKTPKMSLZ-VHIIBXJLSA-N
• XLogP: 3.01
• TPSA: 328.57 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1429.85
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12S,18S,21S,24S,27S,34S)-27-benzyl-24-[(2S)-butan-2-yl]-18-[(1R)-1-hydroxyethyl]-6-[(3-hydroxy-3-methylbutoxy)methyl]-4,10,13,16,22,28,31-heptamethyl-3,9,21-tris(2-methylpropyl)-12-(2-phenylethyl)-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,21S,24S,27S,34S)-27-benzyl-24-[(2S)-butan-2-yl]-18-[(1R)-1-hydroxyethyl]-6-[(3-hydroxy-3-methylbutoxy)methyl]-4,10,13,16,22,28,31-heptamethyl-3,9,21-tris(2-methylpropyl)-12-(2-phenylethyl)-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 166795664) is (3S,6S,9S,12S,18S,21S,24S,27S,34S)-27-benzyl-24-[(2S)-butan-2-yl]-18-[(1R)-1-hydroxyethyl]-6-[(3-hydroxy-3-methylbutoxy)methyl]-4,10,13,16,22,28,31-heptamethyl-3,9,21-tris(2-methylpropyl)-12-(2-phenylethyl)-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,21S,24S,27S,34S)-27-benzyl-24-[(2S)-butan-2-yl]-18-[(1R)-1-hydroxyethyl]-6-[(3-hydroxy-3-methylbutoxy)methyl]-4,10,13,16,22,28,31-heptamethyl-3,9,21-tris(2-methylpropyl)-12-(2-phenylethyl)-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,21S,24S,27S,34S)-27-benzyl-24-[(2S)-butan-2-yl]-18-[(1R)-1-hydroxyethyl]-6-[(3-hydroxy-3-methylbutoxy)methyl]-4,10,13,16,22,28,31-heptamethyl-3,9,21-tris(2-methylpropyl)-12-(2-phenylethyl)-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](Cc2ccccc2)N(C)C(=O)CN(C)C(=O)C[C@@H](C(=O)N2CCCCC2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](COCCC(C)(C)O)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CCc2ccccc2)N(C)C(=O)CN(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)N(C)C1=O.

What is the InChIKey of (3S,6S,9S,12S,18S,21S,24S,27S,34S)-27-benzyl-24-[(2S)-butan-2-yl]-18-[(1R)-1-hydroxyethyl]-6-[(3-hydroxy-3-methylbutoxy)methyl]-4,10,13,16,22,28,31-heptamethyl-3,9,21-tris(2-methylpropyl)-12-(2-phenylethyl)-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 DCGYBXKTPKMSLZ-VHIIBXJLSA-N. The full InChI is InChI=1S/C75H120N12O15/c1-19-50(8)64-74(100)86(18)59(41-49(6)7)68(94)79-65(51(9)88)73(99)81(13)45-63(91)82(14)56(34-33-52-29-23-20-24-30-52)72(98)85(17)58(40-48(4)5)67(93)77-55(46-102-38-35-75(10,11)101)70(96)84(16)57(39-47(2)3)66(92)76-54(71(97)87-36-27-22-28-37-87)43-61(89)80(12)44-62(90)83(15)60(69(95)78-64)42-53-31-25-21-26-32-53/h20-21,23-26,29-32,47-51,54-60,64-65,88,101H,19,22,27-28,33-46H2,1-18H3,(H,76,92)(H,77,93)(H,78,95)(H,79,94)/t50-,51+,54-,55-,56-,57-,58-,59-,60-,64-,65-/m0/s1.

What are the key properties of (3S,6S,9S,12S,18S,21S,24S,27S,34S)-27-benzyl-24-[(2S)-butan-2-yl]-18-[(1R)-1-hydroxyethyl]-6-[(3-hydroxy-3-methylbutoxy)methyl]-4,10,13,16,22,28,31-heptamethyl-3,9,21-tris(2-methylpropyl)-12-(2-phenylethyl)-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,21S,24S,27S,34S)-27-benzyl-24-[(2S)-butan-2-yl]-18-[(1R)-1-hydroxyethyl]-6-[(3-hydroxy-3-methylbutoxy)methyl]-4,10,13,16,22,28,31-heptamethyl-3,9,21-tris(2-methylpropyl)-12-(2-phenylethyl)-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 1429.85 g/mol, XLogP of 3.01, 20 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,12S,18S,21S,24S,27S,34S)-27-benzyl-24-[(2S)-butan-2-yl]-18-[(1R)-1-hydroxyethyl]-6-[(3-hydroxy-3-methylbutoxy)methyl]-4,10,13,16,22,28,31-heptamethyl-3,9,21-tris(2-methylpropyl)-12-(2-phenylethyl)-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 166795664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).