(3S,6S,9S,12S,18S,21S,24S,30R,34S)-6,27-dibenzyl-18-[(1R)-1-hydroxyethyl]-24-[[(2S)-2-hydroxypropoxy]methyl]-4,7,13,22,28-pentamethyl-9-(3-methylbutoxymethyl)-3,12,21-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-30-propan-2-yl-16-propyl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone

C78H126N12O16 — CID 166795608

About (3S,6S,9S,12S,18S,21S,24S,30R,34S)-6,27-dibenzyl-18-[(1R)-1-hydroxyethyl]-24-[[(2S)-2-hydroxypropoxy]methyl]-4,7,13,22,28-pentamethyl-9-(3-methylbutoxymethyl)-3,12,21-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-30-propan-2-yl-16-propyl-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,30R,34S)-6,27-dibenzyl-18-[(1R)-1-hydroxyethyl]-24-[[(2S)-2-hydroxypropoxy]methyl]-4,7,13,22,28-pentamethyl-9-(3-methylbutoxymethyl)-3,12,21-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-30-propan-2-yl-16-propyl-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 166795608) has the molecular formula C78H126N12O16 and a molecular weight of 1487.93 g/mol. Its IUPAC name is (3S,6S,9S,12S,18S,21S,24S,30R,34S)-6,27-dibenzyl-18-[(1R)-1-hydroxyethyl]-24-[[(2S)-2-hydroxypropoxy]methyl]-4,7,13,22,28-pentamethyl-9-(3-methylbutoxymethyl)-3,12,21-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-30-propan-2-yl-16-propyl-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,30R,34S)-6,27-dibenzyl-18-[(1R)-1-hydroxyethyl]-24-[[(2S)-2-hydroxypropoxy]methyl]-4,7,13,22,28-pentamethyl-9-(3-methylbutoxymethyl)-3,12,21-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-30-propan-2-yl-16-propyl-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: 166795608
• Molecular Formula: C78H126N12O16
• Molecular Weight: 1487.93 g/mol
• Exact Mass: 1486.94
• IUPAC Name: (3S,6S,9S,12S,18S,21S,24S,30R,34S)-6,27-dibenzyl-18-[(1R)-1-hydroxyethyl]-24-[[(2S)-2-hydroxypropoxy]methyl]-4,7,13,22,28-pentamethyl-9-(3-methylbutoxymethyl)-3,12,21-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-30-propan-2-yl-16-propyl-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: CCCN1CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](COCCC(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N2CCCCC2)CC(=O)N[C@H](C(C)C)C(=O)N(C)C(Cc2ccccc2)C(=O)N[C@@H](COC[C@H](C)O)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C1=O
• InChI: InChI=1S/C78H126N12O16/c1-19-34-90-44-66(94)84(14)60(38-49(4)5)69(95)80-58(46-105-37-33-48(2)3)74(100)88(18)64(42-56-31-25-21-26-32-56)76(102)86(16)61(39-50(6)7)70(96)79-57(75(101)89-35-27-22-28-36-89)43-65(93)82-67(52(10)11)77(103)87(17)63(41-55-29-23-20-24-30-55)71(97)81-59(47-106-45-53(12)91)73(99)85(15)62(40-51(8)9)72(98)83-68(54(13)92)78(90)104/h20-21,23-26,29-32,48-54,57-64,67-68,91-92H,19,22,27-28,33-47H2,1-18H3,(H,79,96)(H,80,95)(H,81,97)(H,82,93)(H,83,98)/t53-,54+,57-,58-,59-,60-,61-,62-,63?,64-,67+,68-/m0/s1
• InChIKey: WBAKYBJENFCOHG-HDSBUHNJSA-N
• XLogP: 3.32
• TPSA: 346.59 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 24
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1487.93
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

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,30R,34S)-6,27-dibenzyl-18-[(1R)-1-hydroxyethyl]-24-[[(2S)-2-hydroxypropoxy]methyl]-4,7,13,22,28-pentamethyl-9-(3-methylbutoxymethyl)-3,12,21-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-30-propan-2-yl-16-propyl-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,30R,34S)-6,27-dibenzyl-18-[(1R)-1-hydroxyethyl]-24-[[(2S)-2-hydroxypropoxy]methyl]-4,7,13,22,28-pentamethyl-9-(3-methylbutoxymethyl)-3,12,21-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-30-propan-2-yl-16-propyl-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 166795608) is (3S,6S,9S,12S,18S,21S,24S,30R,34S)-6,27-dibenzyl-18-[(1R)-1-hydroxyethyl]-24-[[(2S)-2-hydroxypropoxy]methyl]-4,7,13,22,28-pentamethyl-9-(3-methylbutoxymethyl)-3,12,21-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-30-propan-2-yl-16-propyl-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,30R,34S)-6,27-dibenzyl-18-[(1R)-1-hydroxyethyl]-24-[[(2S)-2-hydroxypropoxy]methyl]-4,7,13,22,28-pentamethyl-9-(3-methylbutoxymethyl)-3,12,21-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-30-propan-2-yl-16-propyl-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,30R,34S)-6,27-dibenzyl-18-[(1R)-1-hydroxyethyl]-24-[[(2S)-2-hydroxypropoxy]methyl]-4,7,13,22,28-pentamethyl-9-(3-methylbutoxymethyl)-3,12,21-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-30-propan-2-yl-16-propyl-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 CCCN1CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](COCCC(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N2CCCCC2)CC(=O)N[C@H](C(C)C)C(=O)N(C)C(Cc2ccccc2)C(=O)N[C@@H](COC[C@H](C)O)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C1=O.

What is the InChIKey of (3S,6S,9S,12S,18S,21S,24S,30R,34S)-6,27-dibenzyl-18-[(1R)-1-hydroxyethyl]-24-[[(2S)-2-hydroxypropoxy]methyl]-4,7,13,22,28-pentamethyl-9-(3-methylbutoxymethyl)-3,12,21-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-30-propan-2-yl-16-propyl-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 WBAKYBJENFCOHG-HDSBUHNJSA-N. The full InChI is InChI=1S/C78H126N12O16/c1-19-34-90-44-66(94)84(14)60(38-49(4)5)69(95)80-58(46-105-37-33-48(2)3)74(100)88(18)64(42-56-31-25-21-26-32-56)76(102)86(16)61(39-50(6)7)70(96)79-57(75(101)89-35-27-22-28-36-89)43-65(93)82-67(52(10)11)77(103)87(17)63(41-55-29-23-20-24-30-55)71(97)81-59(47-106-45-53(12)91)73(99)85(15)62(40-51(8)9)72(98)83-68(54(13)92)78(90)104/h20-21,23-26,29-32,48-54,57-64,67-68,91-92H,19,22,27-28,33-47H2,1-18H3,(H,79,96)(H,80,95)(H,81,97)(H,82,93)(H,83,98)/t53-,54+,57-,58-,59-,60-,61-,62-,63?,64-,67+,68-/m0/s1.

What are the key properties of (3S,6S,9S,12S,18S,21S,24S,30R,34S)-6,27-dibenzyl-18-[(1R)-1-hydroxyethyl]-24-[[(2S)-2-hydroxypropoxy]methyl]-4,7,13,22,28-pentamethyl-9-(3-methylbutoxymethyl)-3,12,21-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-30-propan-2-yl-16-propyl-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,30R,34S)-6,27-dibenzyl-18-[(1R)-1-hydroxyethyl]-24-[[(2S)-2-hydroxypropoxy]methyl]-4,7,13,22,28-pentamethyl-9-(3-methylbutoxymethyl)-3,12,21-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-30-propan-2-yl-16-propyl-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 1487.93 g/mol, XLogP of 3.32, 24 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,12S,18S,21S,24S,30R,34S)-6,27-dibenzyl-18-[(1R)-1-hydroxyethyl]-24-[[(2S)-2-hydroxypropoxy]methyl]-4,7,13,22,28-pentamethyl-9-(3-methylbutoxymethyl)-3,12,21-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-30-propan-2-yl-16-propyl-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 166795608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).