(3S,9S,12S,15S,18S,21S,24S,27S,30S,34S)-15,21-dibenzyl-12-[(2S)-butan-2-yl]-18-(5,5-difluoropentyl)-9-[(1R)-1-hydroxyethyl]-4,7,13,16,22,25,30,31-octamethyl-3,24,27-tris(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

C74H116F2N12O13 — CID 153487098

About (3S,9S,12S,15S,18S,21S,24S,27S,30S,34S)-15,21-dibenzyl-12-[(2S)-butan-2-yl]-18-(5,5-difluoropentyl)-9-[(1R)-1-hydroxyethyl]-4,7,13,16,22,25,30,31-octamethyl-3,24,27-tris(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,15S,18S,21S,24S,27S,30S,34S)-15,21-dibenzyl-12-[(2S)-butan-2-yl]-18-(5,5-difluoropentyl)-9-[(1R)-1-hydroxyethyl]-4,7,13,16,22,25,30,31-octamethyl-3,24,27-tris(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 153487098) has the molecular formula C74H116F2N12O13 and a molecular weight of 1419.81 g/mol. Its IUPAC name is (3S,9S,12S,15S,18S,21S,24S,27S,30S,34S)-15,21-dibenzyl-12-[(2S)-butan-2-yl]-18-(5,5-difluoropentyl)-9-[(1R)-1-hydroxyethyl]-4,7,13,16,22,25,30,31-octamethyl-3,24,27-tris(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,15S,18S,21S,24S,27S,30S,34S)-15,21-dibenzyl-12-[(2S)-butan-2-yl]-18-(5,5-difluoropentyl)-9-[(1R)-1-hydroxyethyl]-4,7,13,16,22,25,30,31-octamethyl-3,24,27-tris(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: 153487098
• Molecular Formula: C74H116F2N12O13
• Molecular Weight: 1419.81 g/mol
• Exact Mass: 1418.88
• IUPAC Name: (3S,9S,12S,15S,18S,21S,24S,27S,30S,34S)-15,21-dibenzyl-12-[(2S)-butan-2-yl]-18-(5,5-difluoropentyl)-9-[(1R)-1-hydroxyethyl]-4,7,13,16,22,25,30,31-octamethyl-3,24,27-tris(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: CC[C@H](C)[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N2CCCCC2)CC(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCCC(F)F)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N1C
• InChI: InChI=1S/C74H116F2N12O13/c1-18-48(8)64-68(95)80-63(50(10)89)74(101)81(11)44-62(91)83(13)56(39-46(4)5)66(93)79-55(71(98)88-36-28-21-29-37-88)43-61(90)82(12)49(9)65(92)78-54(38-45(2)3)70(97)85(15)58(40-47(6)7)72(99)84(14)57(41-51-30-22-19-23-31-51)67(94)77-53(34-26-27-35-60(75)76)69(96)86(16)59(73(100)87(64)17)42-52-32-24-20-25-33-52/h19-20,22-25,30-33,45-50,53-60,63-64,89H,18,21,26-29,34-44H2,1-17H3,(H,77,94)(H,78,92)(H,79,93)(H,80,95)/t48-,49-,50+,53-,54-,55-,56-,57-,58-,59-,63-,64-/m0/s1
• InChIKey: UFKDBWLTRHIQRS-NDDLWZERSA-N
• XLogP: 4.66
• TPSA: 299.11 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1419.81
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,9S,12S,15S,18S,21S,24S,27S,30S,34S)-15,21-dibenzyl-12-[(2S)-butan-2-yl]-18-(5,5-difluoropentyl)-9-[(1R)-1-hydroxyethyl]-4,7,13,16,22,25,30,31-octamethyl-3,24,27-tris(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,15S,18S,21S,24S,27S,30S,34S)-15,21-dibenzyl-12-[(2S)-butan-2-yl]-18-(5,5-difluoropentyl)-9-[(1R)-1-hydroxyethyl]-4,7,13,16,22,25,30,31-octamethyl-3,24,27-tris(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 153487098) is (3S,9S,12S,15S,18S,21S,24S,27S,30S,34S)-15,21-dibenzyl-12-[(2S)-butan-2-yl]-18-(5,5-difluoropentyl)-9-[(1R)-1-hydroxyethyl]-4,7,13,16,22,25,30,31-octamethyl-3,24,27-tris(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,15S,18S,21S,24S,27S,30S,34S)-15,21-dibenzyl-12-[(2S)-butan-2-yl]-18-(5,5-difluoropentyl)-9-[(1R)-1-hydroxyethyl]-4,7,13,16,22,25,30,31-octamethyl-3,24,27-tris(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,15S,18S,21S,24S,27S,30S,34S)-15,21-dibenzyl-12-[(2S)-butan-2-yl]-18-(5,5-difluoropentyl)-9-[(1R)-1-hydroxyethyl]-4,7,13,16,22,25,30,31-octamethyl-3,24,27-tris(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 CC[C@H](C)[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N2CCCCC2)CC(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCCC(F)F)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N1C.

What is the InChIKey of (3S,9S,12S,15S,18S,21S,24S,27S,30S,34S)-15,21-dibenzyl-12-[(2S)-butan-2-yl]-18-(5,5-difluoropentyl)-9-[(1R)-1-hydroxyethyl]-4,7,13,16,22,25,30,31-octamethyl-3,24,27-tris(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 UFKDBWLTRHIQRS-NDDLWZERSA-N. The full InChI is InChI=1S/C74H116F2N12O13/c1-18-48(8)64-68(95)80-63(50(10)89)74(101)81(11)44-62(91)83(13)56(39-46(4)5)66(93)79-55(71(98)88-36-28-21-29-37-88)43-61(90)82(12)49(9)65(92)78-54(38-45(2)3)70(97)85(15)58(40-47(6)7)72(99)84(14)57(41-51-30-22-19-23-31-51)67(94)77-53(34-26-27-35-60(75)76)69(96)86(16)59(73(100)87(64)17)42-52-32-24-20-25-33-52/h19-20,22-25,30-33,45-50,53-60,63-64,89H,18,21,26-29,34-44H2,1-17H3,(H,77,94)(H,78,92)(H,79,93)(H,80,95)/t48-,49-,50+,53-,54-,55-,56-,57-,58-,59-,63-,64-/m0/s1.

What are the key properties of (3S,9S,12S,15S,18S,21S,24S,27S,30S,34S)-15,21-dibenzyl-12-[(2S)-butan-2-yl]-18-(5,5-difluoropentyl)-9-[(1R)-1-hydroxyethyl]-4,7,13,16,22,25,30,31-octamethyl-3,24,27-tris(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,15S,18S,21S,24S,27S,30S,34S)-15,21-dibenzyl-12-[(2S)-butan-2-yl]-18-(5,5-difluoropentyl)-9-[(1R)-1-hydroxyethyl]-4,7,13,16,22,25,30,31-octamethyl-3,24,27-tris(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 1419.81 g/mol, XLogP of 4.66, 19 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,9S,12S,15S,18S,21S,24S,27S,30S,34S)-15,21-dibenzyl-12-[(2S)-butan-2-yl]-18-(5,5-difluoropentyl)-9-[(1R)-1-hydroxyethyl]-4,7,13,16,22,25,30,31-octamethyl-3,24,27-tris(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 153487098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).