N-[(3S,6S,9S,11R,15S,18S,22S,25S,26S,27S)-11,26-dihydroxy-3,15-bis(1-hydroxyethyl)-6-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-27-methyl-2,5,8,14,17,21,24-heptaoxo-22-[[(2,2,2-trifluoroacetyl)amino]methyl]-1,4,7,13,16,20,23-heptazatricyclo[23.3.0.09,13]octacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide

C61H74F3N9O16 — CID 91528671

About N-[(3S,6S,9S,11R,15S,18S,22S,25S,26S,27S)-11,26-dihydroxy-3,15-bis(1-hydroxyethyl)-6-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-27-methyl-2,5,8,14,17,21,24-heptaoxo-22-[[(2,2,2-trifluoroacetyl)amino]methyl]-1,4,7,13,16,20,23-heptazatricyclo[23.3.0.09,13]octacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide

N-[(3S,6S,9S,11R,15S,18S,22S,25S,26S,27S)-11,26-dihydroxy-3,15-bis(1-hydroxyethyl)-6-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-27-methyl-2,5,8,14,17,21,24-heptaoxo-22-[[(2,2,2-trifluoroacetyl)amino]methyl]-1,4,7,13,16,20,23-heptazatricyclo[23.3.0.09,13]octacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide (PubChem CID 91528671) has the molecular formula C61H74F3N9O16 and a molecular weight of 1246.30 g/mol. Its IUPAC name is N-[(3S,6S,9S,11R,15S,18S,22S,25S,26S,27S)-11,26-dihydroxy-3,15-bis(1-hydroxyethyl)-6-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-27-methyl-2,5,8,14,17,21,24-heptaoxo-22-[[(2,2,2-trifluoroacetyl)amino]methyl]-1,4,7,13,16,20,23-heptazatricyclo[23.3.0.09,13]octacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide.

Molecular Properties

• Compound Name: N-[(3S,6S,9S,11R,15S,18S,22S,25S,26S,27S)-11,26-dihydroxy-3,15-bis(1-hydroxyethyl)-6-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-27-methyl-2,5,8,14,17,21,24-heptaoxo-22-[[(2,2,2-trifluoroacetyl)amino]methyl]-1,4,7,13,16,20,23-heptazatricyclo[23.3.0.09,13]octacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide
• PubChem CID: 91528671
• Molecular Formula: C61H74F3N9O16
• Molecular Weight: 1246.30 g/mol
• Exact Mass: 1245.52
• IUPAC Name: N-[(3S,6S,9S,11R,15S,18S,22S,25S,26S,27S)-11,26-dihydroxy-3,15-bis(1-hydroxyethyl)-6-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-27-methyl-2,5,8,14,17,21,24-heptaoxo-22-[[(2,2,2-trifluoroacetyl)amino]methyl]-1,4,7,13,16,20,23-heptazatricyclo[23.3.0.09,13]octacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide
• SMILES: CCCCCOc1ccc(-c2ccc(-c3ccc(C(=O)N[C@H]4CNC(=O)[C@H](CNC(=O)C(F)(F)F)NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H](C(C)O)NC(=O)[C@H]([C@H](O)Cc5ccc(O)cc5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H](C(C)O)NC4=O)cc3)cc2)cc1
• InChI: InChI=1S/C61H74F3N9O16/c1-5-6-7-24-89-42-22-18-38(19-23-42)36-12-10-35(11-13-36)37-14-16-39(17-15-37)52(80)67-44-27-65-53(81)43(28-66-60(88)61(62,63)64)68-57(85)50-51(79)31(2)29-73(50)59(87)48(33(4)75)70-56(84)49(46(78)25-34-8-20-40(76)21-9-34)71-55(83)45-26-41(77)30-72(45)58(86)47(32(3)74)69-54(44)82/h8-23,31-33,41,43-51,74-79H,5-7,24-30H2,1-4H3,(H,65,81)(H,66,88)(H,67,80)(H,68,85)(H,69,82)(H,70,84)(H,71,83)/t31-,32?,33?,41+,43-,44-,45-,46+,47-,48-,49-,50-,51-/m0/s1
• InChIKey: MKMOFLRBNVRVJL-HPQDVRKASA-N
• XLogP: -0.32
• TPSA: 374.93 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1246.30
LogP ≤ 5	-0.32
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3S,6S,9S,11R,15S,18S,22S,25S,26S,27S)-11,26-dihydroxy-3,15-bis(1-hydroxyethyl)-6-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-27-methyl-2,5,8,14,17,21,24-heptaoxo-22-[[(2,2,2-trifluoroacetyl)amino]methyl]-1,4,7,13,16,20,23-heptazatricyclo[23.3.0.09,13]octacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide?

The IUPAC name of N-[(3S,6S,9S,11R,15S,18S,22S,25S,26S,27S)-11,26-dihydroxy-3,15-bis(1-hydroxyethyl)-6-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-27-methyl-2,5,8,14,17,21,24-heptaoxo-22-[[(2,2,2-trifluoroacetyl)amino]methyl]-1,4,7,13,16,20,23-heptazatricyclo[23.3.0.09,13]octacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide (CID 91528671) is N-[(3S,6S,9S,11R,15S,18S,22S,25S,26S,27S)-11,26-dihydroxy-3,15-bis(1-hydroxyethyl)-6-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-27-methyl-2,5,8,14,17,21,24-heptaoxo-22-[[(2,2,2-trifluoroacetyl)amino]methyl]-1,4,7,13,16,20,23-heptazatricyclo[23.3.0.09,13]octacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide.

What is the SMILES notation for N-[(3S,6S,9S,11R,15S,18S,22S,25S,26S,27S)-11,26-dihydroxy-3,15-bis(1-hydroxyethyl)-6-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-27-methyl-2,5,8,14,17,21,24-heptaoxo-22-[[(2,2,2-trifluoroacetyl)amino]methyl]-1,4,7,13,16,20,23-heptazatricyclo[23.3.0.09,13]octacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide?

The canonical SMILES for N-[(3S,6S,9S,11R,15S,18S,22S,25S,26S,27S)-11,26-dihydroxy-3,15-bis(1-hydroxyethyl)-6-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-27-methyl-2,5,8,14,17,21,24-heptaoxo-22-[[(2,2,2-trifluoroacetyl)amino]methyl]-1,4,7,13,16,20,23-heptazatricyclo[23.3.0.09,13]octacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide is CCCCCOc1ccc(-c2ccc(-c3ccc(C(=O)N[C@H]4CNC(=O)[C@H](CNC(=O)C(F)(F)F)NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H](C(C)O)NC(=O)[C@H]([C@H](O)Cc5ccc(O)cc5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H](C(C)O)NC4=O)cc3)cc2)cc1.

What is the InChIKey of N-[(3S,6S,9S,11R,15S,18S,22S,25S,26S,27S)-11,26-dihydroxy-3,15-bis(1-hydroxyethyl)-6-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-27-methyl-2,5,8,14,17,21,24-heptaoxo-22-[[(2,2,2-trifluoroacetyl)amino]methyl]-1,4,7,13,16,20,23-heptazatricyclo[23.3.0.09,13]octacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide?

The InChIKey is MKMOFLRBNVRVJL-HPQDVRKASA-N. The full InChI is InChI=1S/C61H74F3N9O16/c1-5-6-7-24-89-42-22-18-38(19-23-42)36-12-10-35(11-13-36)37-14-16-39(17-15-37)52(80)67-44-27-65-53(81)43(28-66-60(88)61(62,63)64)68-57(85)50-51(79)31(2)29-73(50)59(87)48(33(4)75)70-56(84)49(46(78)25-34-8-20-40(76)21-9-34)71-55(83)45-26-41(77)30-72(45)58(86)47(32(3)74)69-54(44)82/h8-23,31-33,41,43-51,74-79H,5-7,24-30H2,1-4H3,(H,65,81)(H,66,88)(H,67,80)(H,68,85)(H,69,82)(H,70,84)(H,71,83)/t31-,32?,33?,41+,43-,44-,45-,46+,47-,48-,49-,50-,51-/m0/s1.

What are the key properties of N-[(3S,6S,9S,11R,15S,18S,22S,25S,26S,27S)-11,26-dihydroxy-3,15-bis(1-hydroxyethyl)-6-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-27-methyl-2,5,8,14,17,21,24-heptaoxo-22-[[(2,2,2-trifluoroacetyl)amino]methyl]-1,4,7,13,16,20,23-heptazatricyclo[23.3.0.09,13]octacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide?

N-[(3S,6S,9S,11R,15S,18S,22S,25S,26S,27S)-11,26-dihydroxy-3,15-bis(1-hydroxyethyl)-6-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-27-methyl-2,5,8,14,17,21,24-heptaoxo-22-[[(2,2,2-trifluoroacetyl)amino]methyl]-1,4,7,13,16,20,23-heptazatricyclo[23.3.0.09,13]octacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide has a molecular weight of 1246.30 g/mol, XLogP of -0.32, 16 rotatable bonds, 13 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,6S,9S,11R,15S,18S,22S,25S,26S,27S)-11,26-dihydroxy-3,15-bis(1-hydroxyethyl)-6-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-27-methyl-2,5,8,14,17,21,24-heptaoxo-22-[[(2,2,2-trifluoroacetyl)amino]methyl]-1,4,7,13,16,20,23-heptazatricyclo[23.3.0.09,13]octacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide is sourced from PubChem (CID 91528671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).