N-[(3S,6S,9S,11R,15S,18S,22R,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]-1,7,13,16,20,23-hexazatricyclo[23.3.0.09,13]octacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide

C62H75F3N8O16 — CID 59111866

About N-[(3S,6S,9S,11R,15S,18S,22R,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]-1,7,13,16,20,23-hexazatricyclo[23.3.0.09,13]octacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide

N-[(3S,6S,9S,11R,15S,18S,22R,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]-1,7,13,16,20,23-hexazatricyclo[23.3.0.09,13]octacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide (PubChem CID 59111866) has the molecular formula C62H75F3N8O16 and a molecular weight of 1245.32 g/mol. Its IUPAC name is N-[(3S,6S,9S,11R,15S,18S,22R,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]-1,7,13,16,20,23-hexazatricyclo[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,22R,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]-1,7,13,16,20,23-hexazatricyclo[23.3.0.09,13]octacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide
• PubChem CID: 59111866
• Molecular Formula: C62H75F3N8O16
• Molecular Weight: 1245.32 g/mol
• Exact Mass: 1244.53
• IUPAC Name: N-[(3S,6S,9S,11R,15S,18S,22R,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]-1,7,13,16,20,23-hexazatricyclo[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)CC(=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/C62H75F3N8O16/c1-5-6-7-24-89-43-22-18-39(19-23-43)37-12-10-36(11-13-37)38-14-16-40(17-15-38)54(81)68-46-28-66-55(82)45(29-67-61(88)62(63,64)65)69-58(85)52-53(80)32(2)30-73(52)59(86)44(33(3)74)27-49(79)51(48(78)25-35-8-20-41(76)21-9-35)71-57(84)47-26-42(77)31-72(47)60(87)50(34(4)75)70-56(46)83/h8-23,32-34,42,44-48,50-53,74-78,80H,5-7,24-31H2,1-4H3,(H,66,82)(H,67,88)(H,68,81)(H,69,85)(H,70,83)(H,71,84)/t32-,33?,34?,42+,44-,45+,46-,47-,48+,50-,51-,52-,53-/m0/s1
• InChIKey: LXHVRLOGWDNBPZ-LIOMZLPVSA-N
• XLogP: 0.77
• TPSA: 362.90 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1245.32
LogP ≤ 5	0.77
H-Bond Donors ≤ 5	12
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,22R,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]-1,7,13,16,20,23-hexazatricyclo[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,22R,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]-1,7,13,16,20,23-hexazatricyclo[23.3.0.09,13]octacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide (CID 59111866) is N-[(3S,6S,9S,11R,15S,18S,22R,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]-1,7,13,16,20,23-hexazatricyclo[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,22R,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]-1,7,13,16,20,23-hexazatricyclo[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,22R,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]-1,7,13,16,20,23-hexazatricyclo[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)CC(=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,22R,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]-1,7,13,16,20,23-hexazatricyclo[23.3.0.09,13]octacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide?

The InChIKey is LXHVRLOGWDNBPZ-LIOMZLPVSA-N. The full InChI is InChI=1S/C62H75F3N8O16/c1-5-6-7-24-89-43-22-18-39(19-23-43)37-12-10-36(11-13-37)38-14-16-40(17-15-38)54(81)68-46-28-66-55(82)45(29-67-61(88)62(63,64)65)69-58(85)52-53(80)32(2)30-73(52)59(86)44(33(3)74)27-49(79)51(48(78)25-35-8-20-41(76)21-9-35)71-57(84)47-26-42(77)31-72(47)60(87)50(34(4)75)70-56(46)83/h8-23,32-34,42,44-48,50-53,74-78,80H,5-7,24-31H2,1-4H3,(H,66,82)(H,67,88)(H,68,81)(H,69,85)(H,70,83)(H,71,84)/t32-,33?,34?,42+,44-,45+,46-,47-,48+,50-,51-,52-,53-/m0/s1.

What are the key properties of N-[(3S,6S,9S,11R,15S,18S,22R,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]-1,7,13,16,20,23-hexazatricyclo[23.3.0.09,13]octacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide?

N-[(3S,6S,9S,11R,15S,18S,22R,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]-1,7,13,16,20,23-hexazatricyclo[23.3.0.09,13]octacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide has a molecular weight of 1245.32 g/mol, XLogP of 0.77, 16 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,6S,9S,11R,15S,18S,22R,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]-1,7,13,16,20,23-hexazatricyclo[23.3.0.09,13]octacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide is sourced from PubChem (CID 59111866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).