N-[(3S,6S,9S,11R,15S,18S,20R,21S,24S,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis[(1R)-1-hydroxyethyl]-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-(2-pentoxyethoxy)benzamide

C48H69N7O18 — CID 15965948

IUPACN-[(3S,6S,9S,11R,15S,18S,20R,21S,24S,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis[(1R)-1-hydroxyethyl]-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-(2-pentoxyethoxy)benzamide
SMILESCCCCCOCCOc1ccc(C(=O)N[C@H]2C[C@@H](O)[C@H](O)NC(=O)[C@@H]3[C@@H](O)[C@@H](C)CN3C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@H](O)[C@@H](O)c3ccc(O)cc3)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H]([C@@H](C)O)NC2=O)cc1
InChIInChI=1S/C48H69N7O18/c1-5-6-7-16-72-17-18-73-30-14-10-27(11-15-30)41(64)49-31-20-33(60)44(67)53-46(69)37-38(61)23(2)21-55(37)48(71)35(25(4)57)51-45(68)36(40(63)39(62)26-8-12-28(58)13-9-26)52-43(66)32-19-29(59)22-54(32)47(70)34(24(3)56)50-42(31)65/h8-15,23-25,29,31-40,44,56-63,67H,5-7,16-22H2,1-4H3,(H,49,64)(H,50,65)(H,51,68)(H,52,66)(H,53,69)/t23-,24+,25+,29+,31-,32-,33+,34-,35-,36-,37-,38-,39-,40-,44-/m0/s1
InChIKeyAHUNGEQEJNCJKP-PHHGJHBQSA-N
MW1032.11 g/mol
LogP-4.24
Rot. Bonds15

About N-[(3S,6S,9S,11R,15S,18S,20R,21S,24S,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis[(1R)-1-hydroxyethyl]-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-(2-pentoxyethoxy)benzamide

N-[(3S,6S,9S,11R,15S,18S,20R,21S,24S,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis[(1R)-1-hydroxyethyl]-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-(2-pentoxyethoxy)benzamide (PubChem CID 15965948) has the molecular formula C48H69N7O18 and a molecular weight of 1032.11 g/mol. Its IUPAC name is N-[(3S,6S,9S,11R,15S,18S,20R,21S,24S,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis[(1R)-1-hydroxyethyl]-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-(2-pentoxyethoxy)benzamide.

Molecular Properties

Compound NameN-[(3S,6S,9S,11R,15S,18S,20R,21S,24S,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis[(1R)-1-hydroxyethyl]-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-(2-pentoxyethoxy)benzamide
PubChem CID15965948
Molecular FormulaC48H69N7O18
Molecular Weight1032.11 g/mol
Exact Mass1031.47
IUPAC NameN-[(3S,6S,9S,11R,15S,18S,20R,21S,24S,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis[(1R)-1-hydroxyethyl]-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-(2-pentoxyethoxy)benzamide
SMILESCCCCCOCCOc1ccc(C(=O)N[C@H]2C[C@@H](O)[C@H](O)NC(=O)[C@@H]3[C@@H](O)[C@@H](C)CN3C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@H](O)[C@@H](O)c3ccc(O)cc3)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H]([C@@H](C)O)NC2=O)cc1
InChIInChI=1S/C48H69N7O18/c1-5-6-7-16-72-17-18-73-30-14-10-27(11-15-30)41(64)49-31-20-33(60)44(67)53-46(69)37-38(61)23(2)21-55(37)48(71)35(25(4)57)51-45(68)36(40(63)39(62)26-8-12-28(58)13-9-26)52-43(66)32-19-29(59)22-54(32)47(70)34(24(3)56)50-42(31)65/h8-15,23-25,29,31-40,44,56-63,67H,5-7,16-22H2,1-4H3,(H,49,64)(H,50,65)(H,51,68)(H,52,66)(H,53,69)/t23-,24+,25+,29+,31-,32-,33+,34-,35-,36-,37-,38-,39-,40-,44-/m0/s1
InChIKeyAHUNGEQEJNCJKP-PHHGJHBQSA-N
XLogP-4.24
TPSA386.65 Ų
H-Bond Donors14
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001032.11
LogP ≤ 5-4.24
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze N-[(3S,6S,9S,11R,15S,18S,20R,21S,24S,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis[(1R)-1-hydroxyethyl]-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-(2-pentoxyethoxy)benzamide with MolForge

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Related Compounds

N-[(3S,6S,9S,11R,15S,18R,20R,21R,24S,25S,26S)-6-[(1R,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis[(1S)-1-hydroxyethyl]-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 154701576
4-(4-butoxyphenyl)-N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]benzamide
CID 10328724
N-[(3S,6S,9S,11R,15S,18S,20R,21S,24S,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis[(1R)-1-hydroxyethyl]-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-[2-(4-propoxyphenyl)ethynyl]phenyl]benzamide
CID 15966964
[4-[(1S,2S)-1,2-dihydroxy-2-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-11,20,21,25-tetrahydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-18-[[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]amino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]ethyl]phenyl] dihydrogen phosphate
CID 10011615
[4-[(1S,2S)-1,2-dihydroxy-2-[(3S,6S,9S,11R,15S,18R,20R,21R,24S,25S,26S)-11,20,21,25-tetrahydroxy-15-[(1S)-1-hydroxyethyl]-3-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-18-[[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]amino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]ethyl]phenyl] 4-[4-(4-pentoxyphenyl)phenyl]benzoate
CID 169445465
[4-[1,2-dihydroxy-2-[11,20,21,25-tetrahydroxy-3,15-bis(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-18-[[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]amino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]ethyl]phenyl]phosphonic acid
CID 59116513
N-[(11R,20R,21R,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis[(1R)-1-hydroxyethyl]-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-hexylphenyl)phenyl]benzamide
CID 87277186
2-[[(11R,18S,20R,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-18-[[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]amino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-21-yl]oxy]ethyl-trimethylazanium
CID 130241534
sodium [4-[(1S,2S)-1,2-dihydroxy-2-[(3S,6S,9S,11R,15S,18R,20R,21R,24S,25S,26R)-11,20,21,25-tetrahydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-18-[[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]amino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]ethyl]phenyl] hydrogen phosphate
CID 23690237
N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis(1-hydroxyethyl)-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-prop-1-ynoxybenzamide
CID 91571103
N-[(3S,6S,9S,11R,15S,18R,20R,21R,24S,25S,26S)-6-[(1S,2S)-2-[4-bis(phenylmethoxy)phosphorylphenyl]-1,2-dihydroxyethyl]-11,20,21,25-tetrahydroxy-3,15-bis[(1R)-1-hydroxyethyl]-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 102121213
2-[[(11R,20R,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-18-[[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]amino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-21-yl]amino]ethyl-trimethylazanium
CID 154980218

Frequently Asked Questions

What is the IUPAC name of N-[(3S,6S,9S,11R,15S,18S,20R,21S,24S,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis[(1R)-1-hydroxyethyl]-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-(2-pentoxyethoxy)benzamide?
The IUPAC name of N-[(3S,6S,9S,11R,15S,18S,20R,21S,24S,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis[(1R)-1-hydroxyethyl]-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-(2-pentoxyethoxy)benzamide (CID 15965948) is N-[(3S,6S,9S,11R,15S,18S,20R,21S,24S,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis[(1R)-1-hydroxyethyl]-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-(2-pentoxyethoxy)benzamide.
What is the SMILES notation for N-[(3S,6S,9S,11R,15S,18S,20R,21S,24S,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis[(1R)-1-hydroxyethyl]-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-(2-pentoxyethoxy)benzamide?
The canonical SMILES for N-[(3S,6S,9S,11R,15S,18S,20R,21S,24S,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis[(1R)-1-hydroxyethyl]-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-(2-pentoxyethoxy)benzamide is CCCCCOCCOc1ccc(C(=O)N[C@H]2C[C@@H](O)[C@H](O)NC(=O)[C@@H]3[C@@H](O)[C@@H](C)CN3C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@H](O)[C@@H](O)c3ccc(O)cc3)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H]([C@@H](C)O)NC2=O)cc1.
What is the InChIKey of N-[(3S,6S,9S,11R,15S,18S,20R,21S,24S,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis[(1R)-1-hydroxyethyl]-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-(2-pentoxyethoxy)benzamide?
The InChIKey is AHUNGEQEJNCJKP-PHHGJHBQSA-N. The full InChI is InChI=1S/C48H69N7O18/c1-5-6-7-16-72-17-18-73-30-14-10-27(11-15-30)41(64)49-31-20-33(60)44(67)53-46(69)37-38(61)23(2)21-55(37)48(71)35(25(4)57)51-45(68)36(40(63)39(62)26-8-12-28(58)13-9-26)52-43(66)32-19-29(59)22-54(32)47(70)34(24(3)56)50-42(31)65/h8-15,23-25,29,31-40,44,56-63,67H,5-7,16-22H2,1-4H3,(H,49,64)(H,50,65)(H,51,68)(H,52,66)(H,53,69)/t23-,24+,25+,29+,31-,32-,33+,34-,35-,36-,37-,38-,39-,40-,44-/m0/s1.
What are the key properties of N-[(3S,6S,9S,11R,15S,18S,20R,21S,24S,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis[(1R)-1-hydroxyethyl]-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-(2-pentoxyethoxy)benzamide?
N-[(3S,6S,9S,11R,15S,18S,20R,21S,24S,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis[(1R)-1-hydroxyethyl]-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-(2-pentoxyethoxy)benzamide has a molecular weight of 1032.11 g/mol, XLogP of -4.24, 15 rotatable bonds, 14 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,6S,9S,11R,15S,18S,20R,21S,24S,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis[(1R)-1-hydroxyethyl]-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-(2-pentoxyethoxy)benzamide is sourced from PubChem (CID 15965948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).