(3S,6S,9S,12S,18S,21S,24S,27S,34S)-12,27-dibenzyl-24-[(2S)-butan-2-yl]-31-butyl-6-[(4,4-dimethyl-2-oxopentoxy)methyl]-18-[(1R)-1-hydroxyethyl]-3,4,10,13,22,28-hexamethyl-9,21-bis(2-methylpropyl)-34-(piperidine-1-carbonyl)-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

C78H124N12O15 — CID 158706939

About (3S,6S,9S,12S,18S,21S,24S,27S,34S)-12,27-dibenzyl-24-[(2S)-butan-2-yl]-31-butyl-6-[(4,4-dimethyl-2-oxopentoxy)methyl]-18-[(1R)-1-hydroxyethyl]-3,4,10,13,22,28-hexamethyl-9,21-bis(2-methylpropyl)-34-(piperidine-1-carbonyl)-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,27S,34S)-12,27-dibenzyl-24-[(2S)-butan-2-yl]-31-butyl-6-[(4,4-dimethyl-2-oxopentoxy)methyl]-18-[(1R)-1-hydroxyethyl]-3,4,10,13,22,28-hexamethyl-9,21-bis(2-methylpropyl)-34-(piperidine-1-carbonyl)-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 158706939) has the molecular formula C78H124N12O15 and a molecular weight of 1469.92 g/mol. Its IUPAC name is (3S,6S,9S,12S,18S,21S,24S,27S,34S)-12,27-dibenzyl-24-[(2S)-butan-2-yl]-31-butyl-6-[(4,4-dimethyl-2-oxopentoxy)methyl]-18-[(1R)-1-hydroxyethyl]-3,4,10,13,22,28-hexamethyl-9,21-bis(2-methylpropyl)-34-(piperidine-1-carbonyl)-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,27S,34S)-12,27-dibenzyl-24-[(2S)-butan-2-yl]-31-butyl-6-[(4,4-dimethyl-2-oxopentoxy)methyl]-18-[(1R)-1-hydroxyethyl]-3,4,10,13,22,28-hexamethyl-9,21-bis(2-methylpropyl)-34-(piperidine-1-carbonyl)-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: 158706939
• Molecular Formula: C78H124N12O15
• Molecular Weight: 1469.92 g/mol
• Exact Mass: 1468.93
• IUPAC Name: (3S,6S,9S,12S,18S,21S,24S,27S,34S)-12,27-dibenzyl-24-[(2S)-butan-2-yl]-31-butyl-6-[(4,4-dimethyl-2-oxopentoxy)methyl]-18-[(1R)-1-hydroxyethyl]-3,4,10,13,22,28-hexamethyl-9,21-bis(2-methylpropyl)-34-(piperidine-1-carbonyl)-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: CCCCN1CC(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N(CCC)CC(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](COCC(=O)CC(C)(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](C(=O)N2CCCCC2)CC1=O
• InChI: InChI=1S/C78H124N12O15/c1-19-22-37-89-46-65(94)84(15)62(42-55-32-26-23-27-33-55)72(99)81-67(52(8)21-3)76(103)87(18)61(41-51(6)7)71(98)82-68(54(10)91)77(104)90(36-20-2)47-66(95)85(16)63(43-56-34-28-24-29-35-56)75(102)86(17)60(40-50(4)5)70(97)80-59(49-105-48-57(92)45-78(11,12)13)73(100)83(14)53(9)69(96)79-58(44-64(89)93)74(101)88-38-30-25-31-39-88/h23-24,26-29,32-35,50-54,58-63,67-68,91H,19-22,25,30-31,36-49H2,1-18H3,(H,79,96)(H,80,97)(H,81,99)(H,82,98)/t52-,53-,54+,58-,59-,60-,61-,62-,63-,67-,68-/m0/s1
• InChIKey: IIFNVSKYZMQSLB-XBMDFZRLSA-N
• XLogP: 4.39
• TPSA: 325.41 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 22
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1469.92
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12S,18S,21S,24S,27S,34S)-12,27-dibenzyl-24-[(2S)-butan-2-yl]-31-butyl-6-[(4,4-dimethyl-2-oxopentoxy)methyl]-18-[(1R)-1-hydroxyethyl]-3,4,10,13,22,28-hexamethyl-9,21-bis(2-methylpropyl)-34-(piperidine-1-carbonyl)-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,27S,34S)-12,27-dibenzyl-24-[(2S)-butan-2-yl]-31-butyl-6-[(4,4-dimethyl-2-oxopentoxy)methyl]-18-[(1R)-1-hydroxyethyl]-3,4,10,13,22,28-hexamethyl-9,21-bis(2-methylpropyl)-34-(piperidine-1-carbonyl)-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 158706939) is (3S,6S,9S,12S,18S,21S,24S,27S,34S)-12,27-dibenzyl-24-[(2S)-butan-2-yl]-31-butyl-6-[(4,4-dimethyl-2-oxopentoxy)methyl]-18-[(1R)-1-hydroxyethyl]-3,4,10,13,22,28-hexamethyl-9,21-bis(2-methylpropyl)-34-(piperidine-1-carbonyl)-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,27S,34S)-12,27-dibenzyl-24-[(2S)-butan-2-yl]-31-butyl-6-[(4,4-dimethyl-2-oxopentoxy)methyl]-18-[(1R)-1-hydroxyethyl]-3,4,10,13,22,28-hexamethyl-9,21-bis(2-methylpropyl)-34-(piperidine-1-carbonyl)-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,27S,34S)-12,27-dibenzyl-24-[(2S)-butan-2-yl]-31-butyl-6-[(4,4-dimethyl-2-oxopentoxy)methyl]-18-[(1R)-1-hydroxyethyl]-3,4,10,13,22,28-hexamethyl-9,21-bis(2-methylpropyl)-34-(piperidine-1-carbonyl)-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 CCCCN1CC(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N(CCC)CC(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](COCC(=O)CC(C)(C)C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](C(=O)N2CCCCC2)CC1=O.

What is the InChIKey of (3S,6S,9S,12S,18S,21S,24S,27S,34S)-12,27-dibenzyl-24-[(2S)-butan-2-yl]-31-butyl-6-[(4,4-dimethyl-2-oxopentoxy)methyl]-18-[(1R)-1-hydroxyethyl]-3,4,10,13,22,28-hexamethyl-9,21-bis(2-methylpropyl)-34-(piperidine-1-carbonyl)-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 IIFNVSKYZMQSLB-XBMDFZRLSA-N. The full InChI is InChI=1S/C78H124N12O15/c1-19-22-37-89-46-65(94)84(15)62(42-55-32-26-23-27-33-55)72(99)81-67(52(8)21-3)76(103)87(18)61(41-51(6)7)71(98)82-68(54(10)91)77(104)90(36-20-2)47-66(95)85(16)63(43-56-34-28-24-29-35-56)75(102)86(17)60(40-50(4)5)70(97)80-59(49-105-48-57(92)45-78(11,12)13)73(100)83(14)53(9)69(96)79-58(44-64(89)93)74(101)88-38-30-25-31-39-88/h23-24,26-29,32-35,50-54,58-63,67-68,91H,19-22,25,30-31,36-49H2,1-18H3,(H,79,96)(H,80,97)(H,81,99)(H,82,98)/t52-,53-,54+,58-,59-,60-,61-,62-,63-,67-,68-/m0/s1.

What are the key properties of (3S,6S,9S,12S,18S,21S,24S,27S,34S)-12,27-dibenzyl-24-[(2S)-butan-2-yl]-31-butyl-6-[(4,4-dimethyl-2-oxopentoxy)methyl]-18-[(1R)-1-hydroxyethyl]-3,4,10,13,22,28-hexamethyl-9,21-bis(2-methylpropyl)-34-(piperidine-1-carbonyl)-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,27S,34S)-12,27-dibenzyl-24-[(2S)-butan-2-yl]-31-butyl-6-[(4,4-dimethyl-2-oxopentoxy)methyl]-18-[(1R)-1-hydroxyethyl]-3,4,10,13,22,28-hexamethyl-9,21-bis(2-methylpropyl)-34-(piperidine-1-carbonyl)-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 1469.92 g/mol, XLogP of 4.39, 22 rotatable bonds, 5 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)-12,27-dibenzyl-24-[(2S)-butan-2-yl]-31-butyl-6-[(4,4-dimethyl-2-oxopentoxy)methyl]-18-[(1R)-1-hydroxyethyl]-3,4,10,13,22,28-hexamethyl-9,21-bis(2-methylpropyl)-34-(piperidine-1-carbonyl)-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 158706939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).