Question 1

What is the IUPAC name of N-[(3S,6S,9S,11R,15S,18R,24S,25S,26S)-11,25-dihydroxy-3,15-bis(1-hydroxyethyl)-6-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-26-methyl-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?

Accepted Answer

The IUPAC name of N-[(3S,6S,9S,11R,15S,18R,24S,25S,26S)-11,25-dihydroxy-3,15-bis(1-hydroxyethyl)-6-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-26-methyl-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 11216995) is N-[(3S,6S,9S,11R,15S,18R,24S,25S,26S)-11,25-dihydroxy-3,15-bis(1-hydroxyethyl)-6-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-26-methyl-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.

Question 2

What is the SMILES notation for N-[(3S,6S,9S,11R,15S,18R,24S,25S,26S)-11,25-dihydroxy-3,15-bis(1-hydroxyethyl)-6-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-26-methyl-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?

Accepted Answer

The canonical SMILES for N-[(3S,6S,9S,11R,15S,18R,24S,25S,26S)-11,25-dihydroxy-3,15-bis(1-hydroxyethyl)-6-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-26-methyl-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]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.

Question 3

What is the InChIKey of N-[(3S,6S,9S,11R,15S,18R,24S,25S,26S)-11,25-dihydroxy-3,15-bis(1-hydroxyethyl)-6-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-26-methyl-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?

Accepted Answer

The InChIKey is ZRZTYZCIAMKEOW-GDHYKILFSA-N. The full InChI is InChI=1S/C58H73N7O14/c1-5-6-7-27-79-43-24-20-39(21-25-43)37-14-12-36(13-15-37)38-16-18-40(19-17-38)52(72)60-44-9-8-26-59-56(76)50-51(71)32(2)30-65(50)58(78)48(34(4)67)62-55(75)49(46(70)28-35-10-22-41(68)23-11-35)63-54(74)45-29-42(69)31-64(45)57(77)47(33(3)66)61-53(44)73/h10-25,32-34,42,44-51,66-71H,5-9,26-31H2,1-4H3,(H,59,76)(H,60,72)(H,61,73)(H,62,75)(H,63,74)/t32-,33?,34?,42+,44+,45-,46+,47-,48-,49-,50-,51-/m0/s1.

Question 4

What are the key properties of N-[(3S,6S,9S,11R,15S,18R,24S,25S,26S)-11,25-dihydroxy-3,15-bis(1-hydroxyethyl)-6-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-26-methyl-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?

Accepted Answer

N-[(3S,6S,9S,11R,15S,18R,24S,25S,26S)-11,25-dihydroxy-3,15-bis(1-hydroxyethyl)-6-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-26-methyl-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 1092.26 g/mol, XLogP of 1.29, 14 rotatable bonds, 11 hydrogen bond donors, and 14 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for N-[(3S,6S,9S,11R,15S,18R,24S,25S,26S)-11,25-dihydroxy-3,15-bis(1-hydroxyethyl)-6-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-26-methyl-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 11216995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Rule	Value
MW ≤ 500	1092.26
LogP ≤ 5	1.29
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	14

N-[(3S,6S,9S,11R,15S,18R,24S,25S,26S)-11,25-dihydroxy-3,15-bis(1-hydroxyethyl)-6-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-26-methyl-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

About N-[(3S,6S,9S,11R,15S,18R,24S,25S,26S)-11,25-dihydroxy-3,15-bis(1-hydroxyethyl)-6-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-26-methyl-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

Lipinski Rule of Five

Computed Properties (RDKit)

Analyze N-[(3S,6S,9S,11R,15S,18R,24S,25S,26S)-11,25-dihydroxy-3,15-bis(1-hydroxyethyl)-6-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-26-methyl-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

Related Compounds

Frequently Asked Questions

Compound Name	N-[(3S,6S,9S,11R,15S,18R,24S,25S,26S)-11,25-dihydroxy-3,15-bis(1-hydroxyethyl)-6-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-26-methyl-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	11216995
Molecular Formula	C58H73N7O14
Molecular Weight	1092.26 g/mol
Exact Mass	1091.52
IUPAC Name	N-[(3S,6S,9S,11R,15S,18R,24S,25S,26S)-11,25-dihydroxy-3,15-bis(1-hydroxyethyl)-6-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-26-methyl-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
SMILES	CCCCCOc1ccc(-c2ccc(-c3ccc(C(=O)N[C@@H]4CCCNC(=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/C58H73N7O14/c1-5-6-7-27-79-43-24-20-39(21-25-43)37-14-12-36(13-15-37)38-16-18-40(19-17-38)52(72)60-44-9-8-26-59-56(76)50-51(71)32(2)30-65(50)58(78)48(34(4)67)62-55(75)49(46(70)28-35-10-22-41(68)23-11-35)63-54(74)45-29-42(69)31-64(45)57(77)47(33(3)66)61-53(44)73/h10-25,32-34,42,44-51,66-71H,5-9,26-31H2,1-4H3,(H,59,76)(H,60,72)(H,61,73)(H,62,75)(H,63,74)/t32-,33?,34?,42+,44+,45-,46+,47-,48-,49-,50-,51-/m0/s1
InChIKey	ZRZTYZCIAMKEOW-GDHYKILFSA-N
XLogP	1.29
TPSA	316.73 Å²
H-Bond Donors	11
H-Bond Acceptors	14
Rotatable Bonds	14
Heavy Atoms	79
Complexity	—