2-[3-[5-[4-[[4,6-bis[4-[3-[3-(carboxymethyl)phenyl]-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]butoxy]-1,3,5-triazin-2-yl]oxy]butyl]-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenyl]acetic acid

C75H87N3O27 — CID 10582363

IUPAC2-[3-[5-[4-[[4,6-bis[4-[3-[3-(carboxymethyl)phenyl]-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]butoxy]-1,3,5-triazin-2-yl]oxy]butyl]-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenyl]acetic acid
SMILESO=C(O)Cc1cccc(-c2cc(CCCCOc3nc(OCCCCc4ccc(O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)c(-c5cccc(CC(=O)O)c5)c4)nc(OCCCCc4ccc(O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)c(-c5cccc(CC(=O)O)c5)c4)n3)ccc2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c1
InChIInChI=1S/C75H87N3O27/c79-37-55-61(88)64(91)67(94)70(103-55)100-52-22-19-40(31-49(52)46-16-7-13-43(28-46)34-58(82)83)10-1-4-25-97-73-76-74(98-26-5-2-11-41-20-23-53(101-71-68(95)65(92)62(89)56(38-80)104-71)50(32-41)47-17-8-14-44(29-47)35-59(84)85)78-75(77-73)99-27-6-3-12-42-21-24-54(102-72-69(96)66(93)63(90)57(39-81)105-72)51(33-42)48-18-9-15-45(30-48)36-60(86)87/h7-9,13-24,28-33,55-57,61-72,79-81,88-96H,1-6,10-12,25-27,34-39H2,(H,82,83)(H,84,85)(H,86,87)/t55-,56-,57-,61-,62-,63-,64+,65+,66+,67+,68+,69+,70+,71+,72+/m1/s1
InChIKeyJZDIYCBIQYVXKY-VQDZMOJTSA-N
MW1462.52 g/mol
LogP2.50
Rot. Bonds36

About 2-[3-[5-[4-[[4,6-bis[4-[3-[3-(carboxymethyl)phenyl]-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]butoxy]-1,3,5-triazin-2-yl]oxy]butyl]-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenyl]acetic acid

2-[3-[5-[4-[[4,6-bis[4-[3-[3-(carboxymethyl)phenyl]-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]butoxy]-1,3,5-triazin-2-yl]oxy]butyl]-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenyl]acetic acid (PubChem CID 10582363) has the molecular formula C75H87N3O27 and a molecular weight of 1462.52 g/mol. Its IUPAC name is 2-[3-[5-[4-[[4,6-bis[4-[3-[3-(carboxymethyl)phenyl]-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]butoxy]-1,3,5-triazin-2-yl]oxy]butyl]-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[5-[4-[[4,6-bis[4-[3-[3-(carboxymethyl)phenyl]-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]butoxy]-1,3,5-triazin-2-yl]oxy]butyl]-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenyl]acetic acid
PubChem CID10582363
Molecular FormulaC75H87N3O27
Molecular Weight1462.52 g/mol
Exact Mass1461.55
IUPAC Name2-[3-[5-[4-[[4,6-bis[4-[3-[3-(carboxymethyl)phenyl]-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]butoxy]-1,3,5-triazin-2-yl]oxy]butyl]-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenyl]acetic acid
SMILESO=C(O)Cc1cccc(-c2cc(CCCCOc3nc(OCCCCc4ccc(O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)c(-c5cccc(CC(=O)O)c5)c4)nc(OCCCCc4ccc(O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)c(-c5cccc(CC(=O)O)c5)c4)n3)ccc2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c1
InChIInChI=1S/C75H87N3O27/c79-37-55-61(88)64(91)67(94)70(103-55)100-52-22-19-40(31-49(52)46-16-7-13-43(28-46)34-58(82)83)10-1-4-25-97-73-76-74(98-26-5-2-11-41-20-23-53(101-71-68(95)65(92)62(89)56(38-80)104-71)50(32-41)47-17-8-14-44(29-47)35-59(84)85)78-75(77-73)99-27-6-3-12-42-21-24-54(102-72-69(96)66(93)63(90)57(39-81)105-72)51(33-42)48-18-9-15-45(30-48)36-60(86)87/h7-9,13-24,28-33,55-57,61-72,79-81,88-96H,1-6,10-12,25-27,34-39H2,(H,82,83)(H,84,85)(H,86,87)/t55-,56-,57-,61-,62-,63-,64+,65+,66+,67+,68+,69+,70+,71+,72+/m1/s1
InChIKeyJZDIYCBIQYVXKY-VQDZMOJTSA-N
XLogP2.50
TPSA476.40 Ų
H-Bond Donors15
H-Bond Acceptors27
Rotatable Bonds36
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001462.52
LogP ≤ 52.50
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze 2-[3-[5-[4-[[4,6-bis[4-[3-[3-(carboxymethyl)phenyl]-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]butoxy]-1,3,5-triazin-2-yl]oxy]butyl]-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenyl]acetic acid with MolForge

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Related Compounds

2-[3-[5-[4-[3-[3-(carboxymethyl)phenyl]-4-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]butyl]-2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenyl]acetic acid
CID 71720272
2-[3-[5-[5-[3-[3-(carboxymethyl)phenyl]-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]pentyl]-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenyl]acetic acid
CID 10306340
2-[3-[5-[6-[3-[3-(carboxymethyl)phenyl]-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]hexyl]-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenyl]acetic acid
CID 56603670
2-[3-[5-butyl-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenyl]acetic acid
CID 159715908
2-[3-[5-[[4-[4-[[3-[3-(carboxymethyl)phenyl]-4-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]phenoxy]phenyl]methyl]-2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenyl]acetic acid
CID 71720274
(2R,3S,4S,5S,6R)-2-[2-[3-(2-hydroxyethyl)phenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 54271958
2-[3-hydroxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetic acid
CID 101411350
2-[[3-[5-methyl-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenyl]methoxy]acetic acid
CID 56638228
2-[[3-[2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenyl]methoxy]acetic acid
CID 10574134
2-[3-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenoxy]acetic acid
CID 19389574
2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetic acid
CID 10979933
2-[5-butoxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetic acid
CID 163026122

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-[4-[[4,6-bis[4-[3-[3-(carboxymethyl)phenyl]-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]butoxy]-1,3,5-triazin-2-yl]oxy]butyl]-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenyl]acetic acid?
The IUPAC name of 2-[3-[5-[4-[[4,6-bis[4-[3-[3-(carboxymethyl)phenyl]-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]butoxy]-1,3,5-triazin-2-yl]oxy]butyl]-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenyl]acetic acid (CID 10582363) is 2-[3-[5-[4-[[4,6-bis[4-[3-[3-(carboxymethyl)phenyl]-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]butoxy]-1,3,5-triazin-2-yl]oxy]butyl]-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[5-[4-[[4,6-bis[4-[3-[3-(carboxymethyl)phenyl]-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]butoxy]-1,3,5-triazin-2-yl]oxy]butyl]-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[5-[4-[[4,6-bis[4-[3-[3-(carboxymethyl)phenyl]-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]butoxy]-1,3,5-triazin-2-yl]oxy]butyl]-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenyl]acetic acid is O=C(O)Cc1cccc(-c2cc(CCCCOc3nc(OCCCCc4ccc(O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)c(-c5cccc(CC(=O)O)c5)c4)nc(OCCCCc4ccc(O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)c(-c5cccc(CC(=O)O)c5)c4)n3)ccc2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c1.
What is the InChIKey of 2-[3-[5-[4-[[4,6-bis[4-[3-[3-(carboxymethyl)phenyl]-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]butoxy]-1,3,5-triazin-2-yl]oxy]butyl]-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenyl]acetic acid?
The InChIKey is JZDIYCBIQYVXKY-VQDZMOJTSA-N. The full InChI is InChI=1S/C75H87N3O27/c79-37-55-61(88)64(91)67(94)70(103-55)100-52-22-19-40(31-49(52)46-16-7-13-43(28-46)34-58(82)83)10-1-4-25-97-73-76-74(98-26-5-2-11-41-20-23-53(101-71-68(95)65(92)62(89)56(38-80)104-71)50(32-41)47-17-8-14-44(29-47)35-59(84)85)78-75(77-73)99-27-6-3-12-42-21-24-54(102-72-69(96)66(93)63(90)57(39-81)105-72)51(33-42)48-18-9-15-45(30-48)36-60(86)87/h7-9,13-24,28-33,55-57,61-72,79-81,88-96H,1-6,10-12,25-27,34-39H2,(H,82,83)(H,84,85)(H,86,87)/t55-,56-,57-,61-,62-,63-,64+,65+,66+,67+,68+,69+,70+,71+,72+/m1/s1.
What are the key properties of 2-[3-[5-[4-[[4,6-bis[4-[3-[3-(carboxymethyl)phenyl]-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]butoxy]-1,3,5-triazin-2-yl]oxy]butyl]-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenyl]acetic acid?
2-[3-[5-[4-[[4,6-bis[4-[3-[3-(carboxymethyl)phenyl]-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]butoxy]-1,3,5-triazin-2-yl]oxy]butyl]-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenyl]acetic acid has a molecular weight of 1462.52 g/mol, XLogP of 2.50, 36 rotatable bonds, 15 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-[4-[[4,6-bis[4-[3-[3-(carboxymethyl)phenyl]-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]butoxy]-1,3,5-triazin-2-yl]oxy]butyl]-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenyl]acetic acid is sourced from PubChem (CID 10582363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).