N-[(3S,6S,9S,11R,15S,18S,24S,26R)-11,26-dihydroxy-3,15-bis[(1R)-1-hydroxyethyl]-6-[2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide

C57H71N7O13 — CID 56597490

IUPACN-[(3S,6S,9S,11R,15S,18S,24S,26R)-11,26-dihydroxy-3,15-bis[(1R)-1-hydroxyethyl]-6-[2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide
SMILESCCCCCOc1ccc(-c2ccc(-c3ccc(C(=O)N[C@H]4CCCNC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCc5ccc(O)cc5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)cc2)cc1
InChIInChI=1S/C57H71N7O13/c1-4-5-6-28-77-44-24-20-39(21-25-44)37-14-12-36(13-15-37)38-16-18-40(19-17-38)51(70)59-45-8-7-27-58-54(73)47-29-42(68)31-63(47)56(75)49(33(2)65)62-53(72)46(26-11-35-9-22-41(67)23-10-35)60-55(74)48-30-43(69)32-64(48)57(76)50(34(3)66)61-52(45)71/h9-10,12-25,33-34,42-43,45-50,65-69H,4-8,11,26-32H2,1-3H3,(H,58,73)(H,59,70)(H,60,74)(H,61,71)(H,62,72)/t33-,34-,42-,43-,45+,46+,47+,48+,49+,50+/m1/s1
InChIKeyRCPNDLIABKWEIL-PYFMHDCASA-N
MW1062.23 g/mol
LogP2.08
Rot. Bonds14

About N-[(3S,6S,9S,11R,15S,18S,24S,26R)-11,26-dihydroxy-3,15-bis[(1R)-1-hydroxyethyl]-6-[2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide

N-[(3S,6S,9S,11R,15S,18S,24S,26R)-11,26-dihydroxy-3,15-bis[(1R)-1-hydroxyethyl]-6-[2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide (PubChem CID 56597490) has the molecular formula C57H71N7O13 and a molecular weight of 1062.23 g/mol. Its IUPAC name is N-[(3S,6S,9S,11R,15S,18S,24S,26R)-11,26-dihydroxy-3,15-bis[(1R)-1-hydroxyethyl]-6-[2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide.

Molecular Properties

Compound NameN-[(3S,6S,9S,11R,15S,18S,24S,26R)-11,26-dihydroxy-3,15-bis[(1R)-1-hydroxyethyl]-6-[2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide
PubChem CID56597490
Molecular FormulaC57H71N7O13
Molecular Weight1062.23 g/mol
Exact Mass1061.51
IUPAC NameN-[(3S,6S,9S,11R,15S,18S,24S,26R)-11,26-dihydroxy-3,15-bis[(1R)-1-hydroxyethyl]-6-[2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide
SMILESCCCCCOc1ccc(-c2ccc(-c3ccc(C(=O)N[C@H]4CCCNC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCc5ccc(O)cc5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)cc2)cc1
InChIInChI=1S/C57H71N7O13/c1-4-5-6-28-77-44-24-20-39(21-25-44)37-14-12-36(13-15-37)38-16-18-40(19-17-38)51(70)59-45-8-7-27-58-54(73)47-29-42(68)31-63(47)56(75)49(33(2)65)62-53(72)46(26-11-35-9-22-41(67)23-10-35)60-55(74)48-30-43(69)32-64(48)57(76)50(34(3)66)61-52(45)71/h9-10,12-25,33-34,42-43,45-50,65-69H,4-8,11,26-32H2,1-3H3,(H,58,73)(H,59,70)(H,60,74)(H,61,71)(H,62,72)/t33-,34-,42-,43-,45+,46+,47+,48+,49+,50+/m1/s1
InChIKeyRCPNDLIABKWEIL-PYFMHDCASA-N
XLogP2.08
TPSA296.50 Ų
H-Bond Donors10
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001062.23
LogP ≤ 52.08
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze N-[(3S,6S,9S,11R,15S,18S,24S,26R)-11,26-dihydroxy-3,15-bis[(1R)-1-hydroxyethyl]-6-[2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,6S,9S,11R,15S,18S,24S,26R)-11,26-dihydroxy-3,15-bis[(1R)-1-hydroxyethyl]-6-[2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide?
The IUPAC name of N-[(3S,6S,9S,11R,15S,18S,24S,26R)-11,26-dihydroxy-3,15-bis[(1R)-1-hydroxyethyl]-6-[2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide (CID 56597490) is N-[(3S,6S,9S,11R,15S,18S,24S,26R)-11,26-dihydroxy-3,15-bis[(1R)-1-hydroxyethyl]-6-[2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide.
What is the SMILES notation for N-[(3S,6S,9S,11R,15S,18S,24S,26R)-11,26-dihydroxy-3,15-bis[(1R)-1-hydroxyethyl]-6-[2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide?
The canonical SMILES for N-[(3S,6S,9S,11R,15S,18S,24S,26R)-11,26-dihydroxy-3,15-bis[(1R)-1-hydroxyethyl]-6-[2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide is CCCCCOc1ccc(-c2ccc(-c3ccc(C(=O)N[C@H]4CCCNC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCc5ccc(O)cc5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)cc2)cc1.
What is the InChIKey of N-[(3S,6S,9S,11R,15S,18S,24S,26R)-11,26-dihydroxy-3,15-bis[(1R)-1-hydroxyethyl]-6-[2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide?
The InChIKey is RCPNDLIABKWEIL-PYFMHDCASA-N. The full InChI is InChI=1S/C57H71N7O13/c1-4-5-6-28-77-44-24-20-39(21-25-44)37-14-12-36(13-15-37)38-16-18-40(19-17-38)51(70)59-45-8-7-27-58-54(73)47-29-42(68)31-63(47)56(75)49(33(2)65)62-53(72)46(26-11-35-9-22-41(67)23-10-35)60-55(74)48-30-43(69)32-64(48)57(76)50(34(3)66)61-52(45)71/h9-10,12-25,33-34,42-43,45-50,65-69H,4-8,11,26-32H2,1-3H3,(H,58,73)(H,59,70)(H,60,74)(H,61,71)(H,62,72)/t33-,34-,42-,43-,45+,46+,47+,48+,49+,50+/m1/s1.
What are the key properties of N-[(3S,6S,9S,11R,15S,18S,24S,26R)-11,26-dihydroxy-3,15-bis[(1R)-1-hydroxyethyl]-6-[2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide?
N-[(3S,6S,9S,11R,15S,18S,24S,26R)-11,26-dihydroxy-3,15-bis[(1R)-1-hydroxyethyl]-6-[2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide has a molecular weight of 1062.23 g/mol, XLogP of 2.08, 14 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,6S,9S,11R,15S,18S,24S,26R)-11,26-dihydroxy-3,15-bis[(1R)-1-hydroxyethyl]-6-[2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide is sourced from PubChem (CID 56597490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).