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

C77H121F3N12O14 — CID 166795643

About (3S,9S,15S,18S,21S,24S,27S,30S,34S)-15,21-dibenzyl-12-[(2S)-butan-2-yl]-7-butyl-9-[(1R)-1-hydroxyethyl]-4,13,16,22,25,30,31-heptamethyl-3,18,24-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-27-(5,5,5-trifluoro-4-hydroxypentyl)-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,15S,18S,21S,24S,27S,30S,34S)-15,21-dibenzyl-12-[(2S)-butan-2-yl]-7-butyl-9-[(1R)-1-hydroxyethyl]-4,13,16,22,25,30,31-heptamethyl-3,18,24-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-27-(5,5,5-trifluoro-4-hydroxypentyl)-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 166795643) has the molecular formula C77H121F3N12O14 and a molecular weight of 1495.88 g/mol. Its IUPAC name is (3S,9S,15S,18S,21S,24S,27S,30S,34S)-15,21-dibenzyl-12-[(2S)-butan-2-yl]-7-butyl-9-[(1R)-1-hydroxyethyl]-4,13,16,22,25,30,31-heptamethyl-3,18,24-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-27-(5,5,5-trifluoro-4-hydroxypentyl)-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,15S,18S,21S,24S,27S,30S,34S)-15,21-dibenzyl-12-[(2S)-butan-2-yl]-7-butyl-9-[(1R)-1-hydroxyethyl]-4,13,16,22,25,30,31-heptamethyl-3,18,24-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-27-(5,5,5-trifluoro-4-hydroxypentyl)-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: 166795643
• Molecular Formula: C77H121F3N12O14
• Molecular Weight: 1495.88 g/mol
• Exact Mass: 1494.91
• IUPAC Name: (3S,9S,15S,18S,21S,24S,27S,30S,34S)-15,21-dibenzyl-12-[(2S)-butan-2-yl]-7-butyl-9-[(1R)-1-hydroxyethyl]-4,13,16,22,25,30,31-heptamethyl-3,18,24-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-27-(5,5,5-trifluoro-4-hydroxypentyl)-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](C(=O)N2CCCCC2)CC(=O)N(C)[C@@H](C)C(=O)N[C@@H](CCCC(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)N(C)C([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)O)C1=O
• InChI: InChI=1S/C77H121F3N12O14/c1-18-20-37-92-46-64(96)86(13)58(41-48(5)6)68(98)83-57(73(103)91-38-28-23-29-39-91)45-63(95)85(12)51(10)67(97)81-55(35-30-36-62(94)77(78,79)80)71(101)88(15)60(42-49(7)8)74(104)87(14)59(43-53-31-24-21-25-32-53)69(99)82-56(40-47(3)4)72(102)89(16)61(44-54-33-26-22-27-34-54)75(105)90(17)66(50(9)19-2)70(100)84-65(52(11)93)76(92)106/h21-22,24-27,31-34,47-52,55-62,65-66,93-94H,18-20,23,28-30,35-46H2,1-17H3,(H,81,97)(H,82,99)(H,83,98)(H,84,100)/t50-,51-,52+,55-,56-,57-,58-,59-,60-,61-,62?,65-,66?/m0/s1
• InChIKey: GTUICXZLMZLHFK-IWVSJWBKSA-N
• XLogP: 5.10
• TPSA: 319.34 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1495.88
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (3S,9S,15S,18S,21S,24S,27S,30S,34S)-15,21-dibenzyl-12-[(2S)-butan-2-yl]-7-butyl-9-[(1R)-1-hydroxyethyl]-4,13,16,22,25,30,31-heptamethyl-3,18,24-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-27-(5,5,5-trifluoro-4-hydroxypentyl)-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,15S,18S,21S,24S,27S,30S,34S)-15,21-dibenzyl-12-[(2S)-butan-2-yl]-7-butyl-9-[(1R)-1-hydroxyethyl]-4,13,16,22,25,30,31-heptamethyl-3,18,24-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-27-(5,5,5-trifluoro-4-hydroxypentyl)-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 166795643) is (3S,9S,15S,18S,21S,24S,27S,30S,34S)-15,21-dibenzyl-12-[(2S)-butan-2-yl]-7-butyl-9-[(1R)-1-hydroxyethyl]-4,13,16,22,25,30,31-heptamethyl-3,18,24-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-27-(5,5,5-trifluoro-4-hydroxypentyl)-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,15S,18S,21S,24S,27S,30S,34S)-15,21-dibenzyl-12-[(2S)-butan-2-yl]-7-butyl-9-[(1R)-1-hydroxyethyl]-4,13,16,22,25,30,31-heptamethyl-3,18,24-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-27-(5,5,5-trifluoro-4-hydroxypentyl)-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,15S,18S,21S,24S,27S,30S,34S)-15,21-dibenzyl-12-[(2S)-butan-2-yl]-7-butyl-9-[(1R)-1-hydroxyethyl]-4,13,16,22,25,30,31-heptamethyl-3,18,24-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-27-(5,5,5-trifluoro-4-hydroxypentyl)-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](C(=O)N2CCCCC2)CC(=O)N(C)[C@@H](C)C(=O)N[C@@H](CCCC(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)N(C)C([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)O)C1=O.

What is the InChIKey of (3S,9S,15S,18S,21S,24S,27S,30S,34S)-15,21-dibenzyl-12-[(2S)-butan-2-yl]-7-butyl-9-[(1R)-1-hydroxyethyl]-4,13,16,22,25,30,31-heptamethyl-3,18,24-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-27-(5,5,5-trifluoro-4-hydroxypentyl)-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 GTUICXZLMZLHFK-IWVSJWBKSA-N. The full InChI is InChI=1S/C77H121F3N12O14/c1-18-20-37-92-46-64(96)86(13)58(41-48(5)6)68(98)83-57(73(103)91-38-28-23-29-39-91)45-63(95)85(12)51(10)67(97)81-55(35-30-36-62(94)77(78,79)80)71(101)88(15)60(42-49(7)8)74(104)87(14)59(43-53-31-24-21-25-32-53)69(99)82-56(40-47(3)4)72(102)89(16)61(44-54-33-26-22-27-34-54)75(105)90(17)66(50(9)19-2)70(100)84-65(52(11)93)76(92)106/h21-22,24-27,31-34,47-52,55-62,65-66,93-94H,18-20,23,28-30,35-46H2,1-17H3,(H,81,97)(H,82,99)(H,83,98)(H,84,100)/t50-,51-,52+,55-,56-,57-,58-,59-,60-,61-,62?,65-,66?/m0/s1.

What are the key properties of (3S,9S,15S,18S,21S,24S,27S,30S,34S)-15,21-dibenzyl-12-[(2S)-butan-2-yl]-7-butyl-9-[(1R)-1-hydroxyethyl]-4,13,16,22,25,30,31-heptamethyl-3,18,24-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-27-(5,5,5-trifluoro-4-hydroxypentyl)-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,15S,18S,21S,24S,27S,30S,34S)-15,21-dibenzyl-12-[(2S)-butan-2-yl]-7-butyl-9-[(1R)-1-hydroxyethyl]-4,13,16,22,25,30,31-heptamethyl-3,18,24-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-27-(5,5,5-trifluoro-4-hydroxypentyl)-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 1495.88 g/mol, XLogP of 5.10, 21 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,9S,15S,18S,21S,24S,27S,30S,34S)-15,21-dibenzyl-12-[(2S)-butan-2-yl]-7-butyl-9-[(1R)-1-hydroxyethyl]-4,13,16,22,25,30,31-heptamethyl-3,18,24-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-27-(5,5,5-trifluoro-4-hydroxypentyl)-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 166795643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).