(3S,6S,9S,12S,18S,21S,24S,27S,34S)-27-benzyl-18-[(1R)-1-hydroxyethyl]-4,10,13,16,22,28,31-heptamethyl-6-[(2-methylpropan-2-yl)oxymethyl]-9,12,21-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-3-propan-2-yl-24-[[4-(trifluoromethyl)phenyl]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

C73H113F3N12O14 — CID 153486950

About (3S,6S,9S,12S,18S,21S,24S,27S,34S)-27-benzyl-18-[(1R)-1-hydroxyethyl]-4,10,13,16,22,28,31-heptamethyl-6-[(2-methylpropan-2-yl)oxymethyl]-9,12,21-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-3-propan-2-yl-24-[[4-(trifluoromethyl)phenyl]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,6S,9S,12S,18S,21S,24S,27S,34S)-27-benzyl-18-[(1R)-1-hydroxyethyl]-4,10,13,16,22,28,31-heptamethyl-6-[(2-methylpropan-2-yl)oxymethyl]-9,12,21-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-3-propan-2-yl-24-[[4-(trifluoromethyl)phenyl]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 153486950) has the molecular formula C73H113F3N12O14 and a molecular weight of 1439.77 g/mol. Its IUPAC name is (3S,6S,9S,12S,18S,21S,24S,27S,34S)-27-benzyl-18-[(1R)-1-hydroxyethyl]-4,10,13,16,22,28,31-heptamethyl-6-[(2-methylpropan-2-yl)oxymethyl]-9,12,21-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-3-propan-2-yl-24-[[4-(trifluoromethyl)phenyl]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,6S,9S,12S,18S,21S,24S,27S,34S)-27-benzyl-18-[(1R)-1-hydroxyethyl]-4,10,13,16,22,28,31-heptamethyl-6-[(2-methylpropan-2-yl)oxymethyl]-9,12,21-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-3-propan-2-yl-24-[[4-(trifluoromethyl)phenyl]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: 153486950
• Molecular Formula: C73H113F3N12O14
• Molecular Weight: 1439.77 g/mol
• Exact Mass: 1438.85
• IUPAC Name: (3S,6S,9S,12S,18S,21S,24S,27S,34S)-27-benzyl-18-[(1R)-1-hydroxyethyl]-4,10,13,16,22,28,31-heptamethyl-6-[(2-methylpropan-2-yl)oxymethyl]-9,12,21-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-3-propan-2-yl-24-[[4-(trifluoromethyl)phenyl]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)C[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](COC(C)(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@H](C(=O)N2CCCCC2)CC(=O)N(C)CC(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(C(F)(F)F)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)CC(=O)N1C
• InChI: InChI=1S/C73H113F3N12O14/c1-43(2)34-54-63(93)79-53(42-102-72(10,11)12)68(98)87(19)62(46(7)8)66(96)78-52(69(99)88-32-24-21-25-33-88)39-58(90)81(13)40-59(91)83(15)56(38-48-26-22-20-23-27-48)64(94)77-51(37-49-28-30-50(31-29-49)73(74,75)76)67(97)85(17)55(35-44(3)4)65(95)80-61(47(9)89)71(101)82(14)41-60(92)84(16)57(36-45(5)6)70(100)86(54)18/h20,22-23,26-31,43-47,51-57,61-62,89H,21,24-25,32-42H2,1-19H3,(H,77,94)(H,78,96)(H,79,93)(H,80,95)/t47-,51+,52+,53+,54+,55+,56+,57+,61+,62+/m1/s1
• InChIKey: MSPZYMPXXVFCRK-YGQFKJGGSA-N
• XLogP: 3.89
• TPSA: 308.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1439.77
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12S,18S,21S,24S,27S,34S)-27-benzyl-18-[(1R)-1-hydroxyethyl]-4,10,13,16,22,28,31-heptamethyl-6-[(2-methylpropan-2-yl)oxymethyl]-9,12,21-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-3-propan-2-yl-24-[[4-(trifluoromethyl)phenyl]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,6S,9S,12S,18S,21S,24S,27S,34S)-27-benzyl-18-[(1R)-1-hydroxyethyl]-4,10,13,16,22,28,31-heptamethyl-6-[(2-methylpropan-2-yl)oxymethyl]-9,12,21-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-3-propan-2-yl-24-[[4-(trifluoromethyl)phenyl]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 153486950) is (3S,6S,9S,12S,18S,21S,24S,27S,34S)-27-benzyl-18-[(1R)-1-hydroxyethyl]-4,10,13,16,22,28,31-heptamethyl-6-[(2-methylpropan-2-yl)oxymethyl]-9,12,21-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-3-propan-2-yl-24-[[4-(trifluoromethyl)phenyl]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,6S,9S,12S,18S,21S,24S,27S,34S)-27-benzyl-18-[(1R)-1-hydroxyethyl]-4,10,13,16,22,28,31-heptamethyl-6-[(2-methylpropan-2-yl)oxymethyl]-9,12,21-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-3-propan-2-yl-24-[[4-(trifluoromethyl)phenyl]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,6S,9S,12S,18S,21S,24S,27S,34S)-27-benzyl-18-[(1R)-1-hydroxyethyl]-4,10,13,16,22,28,31-heptamethyl-6-[(2-methylpropan-2-yl)oxymethyl]-9,12,21-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-3-propan-2-yl-24-[[4-(trifluoromethyl)phenyl]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)C[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](COC(C)(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@H](C(=O)N2CCCCC2)CC(=O)N(C)CC(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(C(F)(F)F)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)CC(=O)N1C.

What is the InChIKey of (3S,6S,9S,12S,18S,21S,24S,27S,34S)-27-benzyl-18-[(1R)-1-hydroxyethyl]-4,10,13,16,22,28,31-heptamethyl-6-[(2-methylpropan-2-yl)oxymethyl]-9,12,21-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-3-propan-2-yl-24-[[4-(trifluoromethyl)phenyl]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 MSPZYMPXXVFCRK-YGQFKJGGSA-N. The full InChI is InChI=1S/C73H113F3N12O14/c1-43(2)34-54-63(93)79-53(42-102-72(10,11)12)68(98)87(19)62(46(7)8)66(96)78-52(69(99)88-32-24-21-25-33-88)39-58(90)81(13)40-59(91)83(15)56(38-48-26-22-20-23-27-48)64(94)77-51(37-49-28-30-50(31-29-49)73(74,75)76)67(97)85(17)55(35-44(3)4)65(95)80-61(47(9)89)71(101)82(14)41-60(92)84(16)57(36-45(5)6)70(100)86(54)18/h20,22-23,26-31,43-47,51-57,61-62,89H,21,24-25,32-42H2,1-19H3,(H,77,94)(H,78,96)(H,79,93)(H,80,95)/t47-,51+,52+,53+,54+,55+,56+,57+,61+,62+/m1/s1.

What are the key properties of (3S,6S,9S,12S,18S,21S,24S,27S,34S)-27-benzyl-18-[(1R)-1-hydroxyethyl]-4,10,13,16,22,28,31-heptamethyl-6-[(2-methylpropan-2-yl)oxymethyl]-9,12,21-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-3-propan-2-yl-24-[[4-(trifluoromethyl)phenyl]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,6S,9S,12S,18S,21S,24S,27S,34S)-27-benzyl-18-[(1R)-1-hydroxyethyl]-4,10,13,16,22,28,31-heptamethyl-6-[(2-methylpropan-2-yl)oxymethyl]-9,12,21-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-3-propan-2-yl-24-[[4-(trifluoromethyl)phenyl]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 1439.77 g/mol, XLogP of 3.89, 15 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,12S,18S,21S,24S,27S,34S)-27-benzyl-18-[(1R)-1-hydroxyethyl]-4,10,13,16,22,28,31-heptamethyl-6-[(2-methylpropan-2-yl)oxymethyl]-9,12,21-tris(2-methylpropyl)-34-(piperidine-1-carbonyl)-3-propan-2-yl-24-[[4-(trifluoromethyl)phenyl]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 153486950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).