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

C79H128N12O15 — CID 166795802

About (3S,6S,9S,12S,18S,21S,27S,30R,34S)-6,27-dibenzyl-16-butyl-9-[(3-hydroxy-2,2-dimethylpropoxy)methyl]-18-[(1R)-1-hydroxyethyl]-4,7,13,22,28-pentamethyl-3,12,21,24-tetrakis(2-methylpropyl)-34-(piperidine-1-carbonyl)-30-propan-2-yl-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,27S,30R,34S)-6,27-dibenzyl-16-butyl-9-[(3-hydroxy-2,2-dimethylpropoxy)methyl]-18-[(1R)-1-hydroxyethyl]-4,7,13,22,28-pentamethyl-3,12,21,24-tetrakis(2-methylpropyl)-34-(piperidine-1-carbonyl)-30-propan-2-yl-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 166795802) has the molecular formula C79H128N12O15 and a molecular weight of 1485.96 g/mol. Its IUPAC name is (3S,6S,9S,12S,18S,21S,27S,30R,34S)-6,27-dibenzyl-16-butyl-9-[(3-hydroxy-2,2-dimethylpropoxy)methyl]-18-[(1R)-1-hydroxyethyl]-4,7,13,22,28-pentamethyl-3,12,21,24-tetrakis(2-methylpropyl)-34-(piperidine-1-carbonyl)-30-propan-2-yl-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,27S,30R,34S)-6,27-dibenzyl-16-butyl-9-[(3-hydroxy-2,2-dimethylpropoxy)methyl]-18-[(1R)-1-hydroxyethyl]-4,7,13,22,28-pentamethyl-3,12,21,24-tetrakis(2-methylpropyl)-34-(piperidine-1-carbonyl)-30-propan-2-yl-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: 166795802
• Molecular Formula: C79H128N12O15
• Molecular Weight: 1485.96 g/mol
• Exact Mass: 1484.96
• IUPAC Name: (3S,6S,9S,12S,18S,21S,27S,30R,34S)-6,27-dibenzyl-16-butyl-9-[(3-hydroxy-2,2-dimethylpropoxy)methyl]-18-[(1R)-1-hydroxyethyl]-4,7,13,22,28-pentamethyl-3,12,21,24-tetrakis(2-methylpropyl)-34-(piperidine-1-carbonyl)-30-propan-2-yl-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: CCCCN1CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](COCC(C)(C)CO)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@@H](Cc2ccccc2)C(=O)NC(CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C1=O
• InChI: InChI=1S/C79H128N12O15/c1-20-21-35-91-45-66(95)85(15)60(39-50(4)5)69(96)82-59(46-106-48-79(13,14)47-92)74(101)89(19)64(43-56-33-27-23-28-34-56)76(103)87(17)61(40-51(6)7)70(97)81-58(75(102)90-36-29-24-30-37-90)44-65(94)83-67(53(10)11)77(104)88(18)63(42-55-31-25-22-26-32-55)71(98)80-57(38-49(2)3)73(100)86(16)62(41-52(8)9)72(99)84-68(54(12)93)78(91)105/h22-23,25-28,31-34,49-54,57-64,67-68,92-93H,20-21,24,29-30,35-48H2,1-19H3,(H,80,98)(H,81,97)(H,82,96)(H,83,94)(H,84,99)/t54-,57?,58+,59+,60+,61+,62+,63+,64+,67-,68+/m1/s1
• InChIKey: BHANICJOGOAVGJ-HCQGNXTMSA-N
• XLogP: 4.33
• TPSA: 337.36 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 23
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1485.96
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12S,18S,21S,27S,30R,34S)-6,27-dibenzyl-16-butyl-9-[(3-hydroxy-2,2-dimethylpropoxy)methyl]-18-[(1R)-1-hydroxyethyl]-4,7,13,22,28-pentamethyl-3,12,21,24-tetrakis(2-methylpropyl)-34-(piperidine-1-carbonyl)-30-propan-2-yl-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,27S,30R,34S)-6,27-dibenzyl-16-butyl-9-[(3-hydroxy-2,2-dimethylpropoxy)methyl]-18-[(1R)-1-hydroxyethyl]-4,7,13,22,28-pentamethyl-3,12,21,24-tetrakis(2-methylpropyl)-34-(piperidine-1-carbonyl)-30-propan-2-yl-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 166795802) is (3S,6S,9S,12S,18S,21S,27S,30R,34S)-6,27-dibenzyl-16-butyl-9-[(3-hydroxy-2,2-dimethylpropoxy)methyl]-18-[(1R)-1-hydroxyethyl]-4,7,13,22,28-pentamethyl-3,12,21,24-tetrakis(2-methylpropyl)-34-(piperidine-1-carbonyl)-30-propan-2-yl-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,27S,30R,34S)-6,27-dibenzyl-16-butyl-9-[(3-hydroxy-2,2-dimethylpropoxy)methyl]-18-[(1R)-1-hydroxyethyl]-4,7,13,22,28-pentamethyl-3,12,21,24-tetrakis(2-methylpropyl)-34-(piperidine-1-carbonyl)-30-propan-2-yl-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,27S,30R,34S)-6,27-dibenzyl-16-butyl-9-[(3-hydroxy-2,2-dimethylpropoxy)methyl]-18-[(1R)-1-hydroxyethyl]-4,7,13,22,28-pentamethyl-3,12,21,24-tetrakis(2-methylpropyl)-34-(piperidine-1-carbonyl)-30-propan-2-yl-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 CCCCN1CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](COCC(C)(C)CO)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@@H](Cc2ccccc2)C(=O)NC(CC(C)C)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,27S,30R,34S)-6,27-dibenzyl-16-butyl-9-[(3-hydroxy-2,2-dimethylpropoxy)methyl]-18-[(1R)-1-hydroxyethyl]-4,7,13,22,28-pentamethyl-3,12,21,24-tetrakis(2-methylpropyl)-34-(piperidine-1-carbonyl)-30-propan-2-yl-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 BHANICJOGOAVGJ-HCQGNXTMSA-N. The full InChI is InChI=1S/C79H128N12O15/c1-20-21-35-91-45-66(95)85(15)60(39-50(4)5)69(96)82-59(46-106-48-79(13,14)47-92)74(101)89(19)64(43-56-33-27-23-28-34-56)76(103)87(17)61(40-51(6)7)70(97)81-58(75(102)90-36-29-24-30-37-90)44-65(94)83-67(53(10)11)77(104)88(18)63(42-55-31-25-22-26-32-55)71(98)80-57(38-49(2)3)73(100)86(16)62(41-52(8)9)72(99)84-68(54(12)93)78(91)105/h22-23,25-28,31-34,49-54,57-64,67-68,92-93H,20-21,24,29-30,35-48H2,1-19H3,(H,80,98)(H,81,97)(H,82,96)(H,83,94)(H,84,99)/t54-,57?,58+,59+,60+,61+,62+,63+,64+,67-,68+/m1/s1.

What are the key properties of (3S,6S,9S,12S,18S,21S,27S,30R,34S)-6,27-dibenzyl-16-butyl-9-[(3-hydroxy-2,2-dimethylpropoxy)methyl]-18-[(1R)-1-hydroxyethyl]-4,7,13,22,28-pentamethyl-3,12,21,24-tetrakis(2-methylpropyl)-34-(piperidine-1-carbonyl)-30-propan-2-yl-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,27S,30R,34S)-6,27-dibenzyl-16-butyl-9-[(3-hydroxy-2,2-dimethylpropoxy)methyl]-18-[(1R)-1-hydroxyethyl]-4,7,13,22,28-pentamethyl-3,12,21,24-tetrakis(2-methylpropyl)-34-(piperidine-1-carbonyl)-30-propan-2-yl-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 1485.96 g/mol, XLogP of 4.33, 23 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,12S,18S,21S,27S,30R,34S)-6,27-dibenzyl-16-butyl-9-[(3-hydroxy-2,2-dimethylpropoxy)methyl]-18-[(1R)-1-hydroxyethyl]-4,7,13,22,28-pentamethyl-3,12,21,24-tetrakis(2-methylpropyl)-34-(piperidine-1-carbonyl)-30-propan-2-yl-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 166795802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).