2-[3-[5-[[3,5-bis[[3-[3-(carboxymethyl)phenyl]-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyphenyl]methyl]phenyl]methyl]-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyphenyl]phenyl]acetic acid

C69H72O24 — CID 57074943

IUPAC2-[3-[5-[[3,5-bis[[3-[3-(carboxymethyl)phenyl]-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyphenyl]methyl]phenyl]methyl]-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyphenyl]phenyl]acetic acid
SMILESO=C(O)Cc1cccc(-c2cc(Cc3cc(Cc4ccc(O[C@]5(O)CO[C@H](CO)[C@@H](O)[C@@H]5O)c(-c5cccc(CC(=O)O)c5)c4)cc(Cc4ccc(O[C@]5(O)CO[C@H](CO)[C@@H](O)[C@@H]5O)c(-c5cccc(CC(=O)O)c5)c4)c3)ccc2O[C@]2(O)CO[C@H](CO)[C@@H](O)[C@@H]2O)c1
InChIInChI=1S/C69H72O24/c70-31-55-61(79)64(82)67(85,34-88-55)91-52-13-10-40(25-49(52)46-7-1-4-37(22-46)28-58(73)74)16-43-19-44(17-41-11-14-53(92-68(86)35-89-56(32-71)62(80)65(68)83)50(26-41)47-8-2-5-38(23-47)29-59(75)76)21-45(20-43)18-42-12-15-54(93-69(87)36-90-57(33-72)63(81)66(69)84)51(27-42)48-9-3-6-39(24-48)30-60(77)78/h1-15,19-27,55-57,61-66,70-72,79-87H,16-18,28-36H2,(H,73,74)(H,75,76)(H,77,78)/t55-,56-,57-,61-,62-,63-,64+,65+,66+,67-,68-,69-/m1/s1
InChIKeySCQGJFUBUKXXQA-OXMQKAEQSA-N
MW1285.31 g/mol
LogP1.88
Rot. Bonds24

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

2-[3-[5-[[3,5-bis[[3-[3-(carboxymethyl)phenyl]-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyphenyl]methyl]phenyl]methyl]-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyphenyl]phenyl]acetic acid (PubChem CID 57074943) has the molecular formula C69H72O24 and a molecular weight of 1285.31 g/mol. Its IUPAC name is 2-[3-[5-[[3,5-bis[[3-[3-(carboxymethyl)phenyl]-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyphenyl]methyl]phenyl]methyl]-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyphenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[5-[[3,5-bis[[3-[3-(carboxymethyl)phenyl]-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyphenyl]methyl]phenyl]methyl]-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyphenyl]phenyl]acetic acid
PubChem CID57074943
Molecular FormulaC69H72O24
Molecular Weight1285.31 g/mol
Exact Mass1284.44
IUPAC Name2-[3-[5-[[3,5-bis[[3-[3-(carboxymethyl)phenyl]-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyphenyl]methyl]phenyl]methyl]-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyphenyl]phenyl]acetic acid
SMILESO=C(O)Cc1cccc(-c2cc(Cc3cc(Cc4ccc(O[C@]5(O)CO[C@H](CO)[C@@H](O)[C@@H]5O)c(-c5cccc(CC(=O)O)c5)c4)cc(Cc4ccc(O[C@]5(O)CO[C@H](CO)[C@@H](O)[C@@H]5O)c(-c5cccc(CC(=O)O)c5)c4)c3)ccc2O[C@]2(O)CO[C@H](CO)[C@@H](O)[C@@H]2O)c1
InChIInChI=1S/C69H72O24/c70-31-55-61(79)64(82)67(85,34-88-55)91-52-13-10-40(25-49(52)46-7-1-4-37(22-46)28-58(73)74)16-43-19-44(17-41-11-14-53(92-68(86)35-89-56(32-71)62(80)65(68)83)50(26-41)47-8-2-5-38(23-47)29-59(75)76)21-45(20-43)18-42-12-15-54(93-69(87)36-90-57(33-72)63(81)66(69)84)51(27-42)48-9-3-6-39(24-48)30-60(77)78/h1-15,19-27,55-57,61-66,70-72,79-87H,16-18,28-36H2,(H,73,74)(H,75,76)(H,77,78)/t55-,56-,57-,61-,62-,63-,64+,65+,66+,67-,68-,69-/m1/s1
InChIKeySCQGJFUBUKXXQA-OXMQKAEQSA-N
XLogP1.88
TPSA410.04 Ų
H-Bond Donors15
H-Bond Acceptors21
Rotatable Bonds24
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001285.31
LogP ≤ 51.88
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-[[3,5-bis[[3-[3-(carboxymethyl)phenyl]-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyphenyl]methyl]phenyl]methyl]-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyphenyl]phenyl]acetic acid?
The IUPAC name of 2-[3-[5-[[3,5-bis[[3-[3-(carboxymethyl)phenyl]-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyphenyl]methyl]phenyl]methyl]-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyphenyl]phenyl]acetic acid (CID 57074943) is 2-[3-[5-[[3,5-bis[[3-[3-(carboxymethyl)phenyl]-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyphenyl]methyl]phenyl]methyl]-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyphenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[5-[[3,5-bis[[3-[3-(carboxymethyl)phenyl]-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyphenyl]methyl]phenyl]methyl]-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyphenyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[5-[[3,5-bis[[3-[3-(carboxymethyl)phenyl]-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyphenyl]methyl]phenyl]methyl]-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyphenyl]phenyl]acetic acid is O=C(O)Cc1cccc(-c2cc(Cc3cc(Cc4ccc(O[C@]5(O)CO[C@H](CO)[C@@H](O)[C@@H]5O)c(-c5cccc(CC(=O)O)c5)c4)cc(Cc4ccc(O[C@]5(O)CO[C@H](CO)[C@@H](O)[C@@H]5O)c(-c5cccc(CC(=O)O)c5)c4)c3)ccc2O[C@]2(O)CO[C@H](CO)[C@@H](O)[C@@H]2O)c1.
What is the InChIKey of 2-[3-[5-[[3,5-bis[[3-[3-(carboxymethyl)phenyl]-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyphenyl]methyl]phenyl]methyl]-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyphenyl]phenyl]acetic acid?
The InChIKey is SCQGJFUBUKXXQA-OXMQKAEQSA-N. The full InChI is InChI=1S/C69H72O24/c70-31-55-61(79)64(82)67(85,34-88-55)91-52-13-10-40(25-49(52)46-7-1-4-37(22-46)28-58(73)74)16-43-19-44(17-41-11-14-53(92-68(86)35-89-56(32-71)62(80)65(68)83)50(26-41)47-8-2-5-38(23-47)29-59(75)76)21-45(20-43)18-42-12-15-54(93-69(87)36-90-57(33-72)63(81)66(69)84)51(27-42)48-9-3-6-39(24-48)30-60(77)78/h1-15,19-27,55-57,61-66,70-72,79-87H,16-18,28-36H2,(H,73,74)(H,75,76)(H,77,78)/t55-,56-,57-,61-,62-,63-,64+,65+,66+,67-,68-,69-/m1/s1.
What are the key properties of 2-[3-[5-[[3,5-bis[[3-[3-(carboxymethyl)phenyl]-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyphenyl]methyl]phenyl]methyl]-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyphenyl]phenyl]acetic acid?
2-[3-[5-[[3,5-bis[[3-[3-(carboxymethyl)phenyl]-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyphenyl]methyl]phenyl]methyl]-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyphenyl]phenyl]acetic acid has a molecular weight of 1285.31 g/mol, XLogP of 1.88, 24 rotatable bonds, 15 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-[[3,5-bis[[3-[3-(carboxymethyl)phenyl]-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyphenyl]methyl]phenyl]methyl]-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyphenyl]phenyl]acetic acid is sourced from PubChem (CID 57074943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).