(3S,9S,12S,15S,18S,21S,24S,27S,30S,34S)-15,21-dibenzyl-12-[(2S)-butan-2-yl]-4,7,13,16,22,25,30,31-octamethyl-3,18,24-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-9-propan-2-yl-27-[(3,3,3-trifluoro-2-hydroxypropoxy)methyl]-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone

C74H115F3N12O14 — CID 166795476

About (3S,9S,12S,15S,18S,21S,24S,27S,30S,34S)-15,21-dibenzyl-12-[(2S)-butan-2-yl]-4,7,13,16,22,25,30,31-octamethyl-3,18,24-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-9-propan-2-yl-27-[(3,3,3-trifluoro-2-hydroxypropoxy)methyl]-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]-4,7,13,16,22,25,30,31-octamethyl-3,18,24-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-9-propan-2-yl-27-[(3,3,3-trifluoro-2-hydroxypropoxy)methyl]-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 166795476) has the molecular formula C74H115F3N12O14 and a molecular weight of 1453.80 g/mol. Its IUPAC name is (3S,9S,12S,15S,18S,21S,24S,27S,30S,34S)-15,21-dibenzyl-12-[(2S)-butan-2-yl]-4,7,13,16,22,25,30,31-octamethyl-3,18,24-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-9-propan-2-yl-27-[(3,3,3-trifluoro-2-hydroxypropoxy)methyl]-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]-4,7,13,16,22,25,30,31-octamethyl-3,18,24-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-9-propan-2-yl-27-[(3,3,3-trifluoro-2-hydroxypropoxy)methyl]-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: 166795476
• Molecular Formula: C74H115F3N12O14
• Molecular Weight: 1453.80 g/mol
• Exact Mass: 1452.86
• IUPAC Name: (3S,9S,12S,15S,18S,21S,24S,27S,30S,34S)-15,21-dibenzyl-12-[(2S)-butan-2-yl]-4,7,13,16,22,25,30,31-octamethyl-3,18,24-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-9-propan-2-yl-27-[(3,3,3-trifluoro-2-hydroxypropoxy)methyl]-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(C)C)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](COCC(O)C(F)(F)F)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N1C
• InChI: InChI=1S/C74H115F3N12O14/c1-19-48(10)63-67(96)81-62(47(8)9)73(102)82(12)41-61(92)84(14)55(36-45(4)5)65(94)79-53(70(99)89-33-27-22-28-34-89)40-60(91)83(13)49(11)64(93)80-54(42-103-43-59(90)74(75,76)77)69(98)86(16)57(37-46(6)7)71(100)85(15)56(38-50-29-23-20-24-30-50)66(95)78-52(35-44(2)3)68(97)87(17)58(72(101)88(63)18)39-51-31-25-21-26-32-51/h20-21,23-26,29-32,44-49,52-59,62-63,90H,19,22,27-28,33-43H2,1-18H3,(H,78,95)(H,79,94)(H,80,93)(H,81,96)/t48-,49-,52-,53-,54-,55-,56-,57-,58-,59?,62-,63-/m0/s1
• InChIKey: UPCOCMRNNHURMI-YVICEOHNSA-N
• XLogP: 4.05
• TPSA: 308.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1453.80
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

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]-4,7,13,16,22,25,30,31-octamethyl-3,18,24-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-9-propan-2-yl-27-[(3,3,3-trifluoro-2-hydroxypropoxy)methyl]-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]-4,7,13,16,22,25,30,31-octamethyl-3,18,24-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-9-propan-2-yl-27-[(3,3,3-trifluoro-2-hydroxypropoxy)methyl]-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 166795476) is (3S,9S,12S,15S,18S,21S,24S,27S,30S,34S)-15,21-dibenzyl-12-[(2S)-butan-2-yl]-4,7,13,16,22,25,30,31-octamethyl-3,18,24-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-9-propan-2-yl-27-[(3,3,3-trifluoro-2-hydroxypropoxy)methyl]-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]-4,7,13,16,22,25,30,31-octamethyl-3,18,24-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-9-propan-2-yl-27-[(3,3,3-trifluoro-2-hydroxypropoxy)methyl]-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]-4,7,13,16,22,25,30,31-octamethyl-3,18,24-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-9-propan-2-yl-27-[(3,3,3-trifluoro-2-hydroxypropoxy)methyl]-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(C)C)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](COCC(O)C(F)(F)F)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)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]-4,7,13,16,22,25,30,31-octamethyl-3,18,24-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-9-propan-2-yl-27-[(3,3,3-trifluoro-2-hydroxypropoxy)methyl]-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 UPCOCMRNNHURMI-YVICEOHNSA-N. The full InChI is InChI=1S/C74H115F3N12O14/c1-19-48(10)63-67(96)81-62(47(8)9)73(102)82(12)41-61(92)84(14)55(36-45(4)5)65(94)79-53(70(99)89-33-27-22-28-34-89)40-60(91)83(13)49(11)64(93)80-54(42-103-43-59(90)74(75,76)77)69(98)86(16)57(37-46(6)7)71(100)85(15)56(38-50-29-23-20-24-30-50)66(95)78-52(35-44(2)3)68(97)87(17)58(72(101)88(63)18)39-51-31-25-21-26-32-51/h20-21,23-26,29-32,44-49,52-59,62-63,90H,19,22,27-28,33-43H2,1-18H3,(H,78,95)(H,79,94)(H,80,93)(H,81,96)/t48-,49-,52-,53-,54-,55-,56-,57-,58-,59?,62-,63-/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]-4,7,13,16,22,25,30,31-octamethyl-3,18,24-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-9-propan-2-yl-27-[(3,3,3-trifluoro-2-hydroxypropoxy)methyl]-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]-4,7,13,16,22,25,30,31-octamethyl-3,18,24-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-9-propan-2-yl-27-[(3,3,3-trifluoro-2-hydroxypropoxy)methyl]-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 1453.80 g/mol, XLogP of 4.05, 18 rotatable bonds, 5 hydrogen bond donors, and 14 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]-4,7,13,16,22,25,30,31-octamethyl-3,18,24-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-9-propan-2-yl-27-[(3,3,3-trifluoro-2-hydroxypropoxy)methyl]-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 166795476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).