(3S,6S,9S,11R,15S,18R,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-18-[(4-phenylphenyl)methylamino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone

C47H61N7O15 — CID 10724600

IUPAC(3S,6S,9S,11R,15S,18R,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-18-[(4-phenylphenyl)methylamino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone
SMILESC[C@@H](O)[C@@H]1NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](NCc2ccc(-c3ccccc3)cc2)C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C1=O
InChIInChI=1S/C47H61N7O15/c1-22-20-54-37(38(22)60)45(67)52-43(65)33(59)18-31(48-19-25-9-11-27(12-10-25)26-7-5-4-6-8-26)41(63)49-34(23(2)55)46(68)53-21-30(58)17-32(53)42(64)51-36(44(66)50-35(24(3)56)47(54)69)40(62)39(61)28-13-15-29(57)16-14-28/h4-16,22-24,30-40,43,48,55-62,65H,17-21H2,1-3H3,(H,49,63)(H,50,66)(H,51,64)(H,52,67)/t22-,23+,24+,30+,31+,32-,33+,34-,35-,36-,37-,38-,39-,40-,43+/m0/s1
InChIKeyJIDJFFQZKUYUKD-WMGFPRSESA-N
MW964.04 g/mol
LogP-3.80
Rot. Bonds9

About (3S,6S,9S,11R,15S,18R,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-18-[(4-phenylphenyl)methylamino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone

(3S,6S,9S,11R,15S,18R,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-18-[(4-phenylphenyl)methylamino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone (PubChem CID 10724600) has the molecular formula C47H61N7O15 and a molecular weight of 964.04 g/mol. Its IUPAC name is (3S,6S,9S,11R,15S,18R,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-18-[(4-phenylphenyl)methylamino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone.

Molecular Properties

Compound Name(3S,6S,9S,11R,15S,18R,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-18-[(4-phenylphenyl)methylamino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone
PubChem CID10724600
Molecular FormulaC47H61N7O15
Molecular Weight964.04 g/mol
Exact Mass963.42
IUPAC Name(3S,6S,9S,11R,15S,18R,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-18-[(4-phenylphenyl)methylamino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone
SMILESC[C@@H](O)[C@@H]1NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](NCc2ccc(-c3ccccc3)cc2)C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C1=O
InChIInChI=1S/C47H61N7O15/c1-22-20-54-37(38(22)60)45(67)52-43(65)33(59)18-31(48-19-25-9-11-27(12-10-25)26-7-5-4-6-8-26)41(63)49-34(23(2)55)46(68)53-21-30(58)17-32(53)42(64)51-36(44(66)50-35(24(3)56)47(54)69)40(62)39(61)28-13-15-29(57)16-14-28/h4-16,22-24,30-40,43,48,55-62,65H,17-21H2,1-3H3,(H,49,63)(H,50,66)(H,51,64)(H,52,67)/t22-,23+,24+,30+,31+,32-,33+,34-,35-,36-,37-,38-,39-,40-,43+/m0/s1
InChIKeyJIDJFFQZKUYUKD-WMGFPRSESA-N
XLogP-3.80
TPSA351.12 Ų
H-Bond Donors14
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500964.04
LogP ≤ 5-3.80
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1016

Analyze (3S,6S,9S,11R,15S,18R,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-18-[(4-phenylphenyl)methylamino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone with MolForge

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Related Compounds

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]-4-[4-(2-phenylethynyl)phenyl]benzamide
CID 10102654
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]-2-(4-phenylphenoxy)tetradecanamide
CID 10464016
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
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
(3S,9S,11R,18S,20R,21R,24S,25S,26S)-18-amino-6-[1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis(1-hydroxyethyl)-26-methyl-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone;hydrochloride
CID 134693051
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
(9Z,12Z)-N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-6-[(1R,2R)-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]hexadeca-9,12-dienamide
CID 71465858
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
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
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
11,25-dihydroxy-3,15-bis(1-hydroxyethyl)-6-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]-18,26-dimethyl-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone;6-[1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis(1-hydroxyethyl)-18,26-dimethyl-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone;11,20,21,25-tetrahydroxy-3,15-bis(1-hydroxyethyl)-6-[1-hydroxy-2-(4-hydroxyphenyl)ethyl]-18,26-dimethyl-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone
CID 161084263
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

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,11R,15S,18R,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-18-[(4-phenylphenyl)methylamino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone?
The IUPAC name of (3S,6S,9S,11R,15S,18R,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-18-[(4-phenylphenyl)methylamino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone (CID 10724600) is (3S,6S,9S,11R,15S,18R,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-18-[(4-phenylphenyl)methylamino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone.
What is the SMILES notation for (3S,6S,9S,11R,15S,18R,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-18-[(4-phenylphenyl)methylamino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone?
The canonical SMILES for (3S,6S,9S,11R,15S,18R,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-18-[(4-phenylphenyl)methylamino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone is C[C@@H](O)[C@@H]1NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](NCc2ccc(-c3ccccc3)cc2)C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C1=O.
What is the InChIKey of (3S,6S,9S,11R,15S,18R,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-18-[(4-phenylphenyl)methylamino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone?
The InChIKey is JIDJFFQZKUYUKD-WMGFPRSESA-N. The full InChI is InChI=1S/C47H61N7O15/c1-22-20-54-37(38(22)60)45(67)52-43(65)33(59)18-31(48-19-25-9-11-27(12-10-25)26-7-5-4-6-8-26)41(63)49-34(23(2)55)46(68)53-21-30(58)17-32(53)42(64)51-36(44(66)50-35(24(3)56)47(54)69)40(62)39(61)28-13-15-29(57)16-14-28/h4-16,22-24,30-40,43,48,55-62,65H,17-21H2,1-3H3,(H,49,63)(H,50,66)(H,51,64)(H,52,67)/t22-,23+,24+,30+,31+,32-,33+,34-,35-,36-,37-,38-,39-,40-,43+/m0/s1.
What are the key properties of (3S,6S,9S,11R,15S,18R,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-18-[(4-phenylphenyl)methylamino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone?
(3S,6S,9S,11R,15S,18R,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-18-[(4-phenylphenyl)methylamino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone has a molecular weight of 964.04 g/mol, XLogP of -3.80, 9 rotatable bonds, 14 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9S,11R,15S,18R,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-18-[(4-phenylphenyl)methylamino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone is sourced from PubChem (CID 10724600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).