(3S,6R)-6-[(3S,6R)-2-carboxy-6-[1-carboxy-3,5-dihydroxy-1-(1-propan-2-yloxyethoxy)pentan-2-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3-[(2R,5S)-6-carboxy-3,4-dihydroxy-5-propan-2-yloxyoxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid

C32H52O25 — CID 174009070

IUPAC(3S,6R)-6-[(3S,6R)-2-carboxy-6-[1-carboxy-3,5-dihydroxy-1-(1-propan-2-yloxyethoxy)pentan-2-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3-[(2R,5S)-6-carboxy-3,4-dihydroxy-5-propan-2-yloxyoxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
SMILESCC(C)OC(C)OC(C(=O)O)C(O[C@@H]1OC(C(=O)O)[C@@H](O[C@@H]2OC(C(=O)O)[C@@H](O[C@@H]3OC(C(=O)O)[C@@H](OC(C)C)C(O)C3O)C(O)C2O)C(O)C1O)C(O)CCO
InChIInChI=1S/C32H52O25/c1-8(2)49-10(5)51-22(26(41)42)18(11(34)6-7-33)52-30-16(39)13(36)20(24(56-30)28(45)46)54-32-17(40)14(37)21(25(57-32)29(47)48)53-31-15(38)12(35)19(50-9(3)4)23(55-31)27(43)44/h8-25,30-40H,6-7H2,1-5H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)/t10?,11?,12?,13?,14?,15?,16?,17?,18?,19-,20-,21-,22?,23?,24?,25?,30+,31+,32+/m0/s1
InChIKeyWGBQSZULGSUIPP-KIGDEJLLSA-N
MW836.74 g/mol
LogP-5.49
Rot. Bonds20

About (3S,6R)-6-[(3S,6R)-2-carboxy-6-[1-carboxy-3,5-dihydroxy-1-(1-propan-2-yloxyethoxy)pentan-2-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3-[(2R,5S)-6-carboxy-3,4-dihydroxy-5-propan-2-yloxyoxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid

(3S,6R)-6-[(3S,6R)-2-carboxy-6-[1-carboxy-3,5-dihydroxy-1-(1-propan-2-yloxyethoxy)pentan-2-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3-[(2R,5S)-6-carboxy-3,4-dihydroxy-5-propan-2-yloxyoxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid (PubChem CID 174009070) has the molecular formula C32H52O25 and a molecular weight of 836.74 g/mol. Its IUPAC name is (3S,6R)-6-[(3S,6R)-2-carboxy-6-[1-carboxy-3,5-dihydroxy-1-(1-propan-2-yloxyethoxy)pentan-2-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3-[(2R,5S)-6-carboxy-3,4-dihydroxy-5-propan-2-yloxyoxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(3S,6R)-6-[(3S,6R)-2-carboxy-6-[1-carboxy-3,5-dihydroxy-1-(1-propan-2-yloxyethoxy)pentan-2-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3-[(2R,5S)-6-carboxy-3,4-dihydroxy-5-propan-2-yloxyoxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
PubChem CID174009070
Molecular FormulaC32H52O25
Molecular Weight836.74 g/mol
Exact Mass836.28
IUPAC Name(3S,6R)-6-[(3S,6R)-2-carboxy-6-[1-carboxy-3,5-dihydroxy-1-(1-propan-2-yloxyethoxy)pentan-2-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3-[(2R,5S)-6-carboxy-3,4-dihydroxy-5-propan-2-yloxyoxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
SMILESCC(C)OC(C)OC(C(=O)O)C(O[C@@H]1OC(C(=O)O)[C@@H](O[C@@H]2OC(C(=O)O)[C@@H](O[C@@H]3OC(C(=O)O)[C@@H](OC(C)C)C(O)C3O)C(O)C2O)C(O)C1O)C(O)CCO
InChIInChI=1S/C32H52O25/c1-8(2)49-10(5)51-22(26(41)42)18(11(34)6-7-33)52-30-16(39)13(36)20(24(56-30)28(45)46)54-32-17(40)14(37)21(25(57-32)29(47)48)53-31-15(38)12(35)19(50-9(3)4)23(55-31)27(43)44/h8-25,30-40H,6-7H2,1-5H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)/t10?,11?,12?,13?,14?,15?,16?,17?,18?,19-,20-,21-,22?,23?,24?,25?,30+,31+,32+/m0/s1
InChIKeyWGBQSZULGSUIPP-KIGDEJLLSA-N
XLogP-5.49
TPSA394.11 Ų
H-Bond Donors12
H-Bond Acceptors21
Rotatable Bonds20
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500836.74
LogP ≤ 5-5.49
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze (3S,6R)-6-[(3S,6R)-2-carboxy-6-[1-carboxy-3,5-dihydroxy-1-(1-propan-2-yloxyethoxy)pentan-2-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3-[(2R,5S)-6-carboxy-3,4-dihydroxy-5-propan-2-yloxyoxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S,3S,4R,5S)-4,5-dihydroxy-3,6-di(propan-2-yloxy)oxane-2-carboxylic acid;4,5-dihydroxy-3,6-di(propan-2-yloxy)oxane-2-carboxylic acid
CID 158242237
(3S)-3-[(2R,4R,5S)-6-carboxy-5-[(2R,5S,6R)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-2,4,5-trihydroxyhexanedioic acid
CID 71153812
actinium;[4-[5-[3-azanidyl-4-(6-carboxy-3,4-dihydroxy-5-propan-2-yloxyoxan-2-yl)oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carboxy-3,4-dihydroxyoxan-2-yl]oxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]azanide
CID 20734066
4,5-dihydroxy-3-[(2-methylpropan-2-yl)oxy]-6-propan-2-yloxyoxane-2-carboxylic acid
CID 155235961
(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2S)-2-hydroxy-3-oxopropoxy]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
CID 91861468
(2S,3S,4R,5R,6S)-4,5,6-trihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
CID 91851077
6-[3-acetamido-2-[6-[3-acetamido-2-[6-[3-acetamido-2-[6-[3-acetamido-2-[6-[3-acetamido-2-[6-(2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl)oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 171042483
(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3S,4S,5R)-2,4,5,6-tetrahydroxy-1-oxohexan-3-yl]oxyoxane-2-carboxylic acid
CID 165357004
methyl (3R,4R,6S)-4,5-dihydroxy-3,6-di(propan-2-yloxy)oxane-2-carboxylate
CID 159449043
(3S,6R)-6-[(2S,5S)-3-acetamido-2-[(3S,6R)-6-[(4R)-2-acetamido-1,4,5,6-tetrahydroxyhexan-3-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 130198099
(2R,3S,4S,5S,6R)-6-[(2S,3S,4R,5S,6R)-2-carboxy-6-[(2S,3S,4R,5S)-2-carboxy-4,5,6-trihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 91852879
(2S,3R,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-2-carboxy-6-[(2S,3R,4R,5R,6S)-2-carboxy-6-[(2S,3R,4R,5R,6S)-2-carboxy-4,5,6-trihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 5459352

Frequently Asked Questions

What is the IUPAC name of (3S,6R)-6-[(3S,6R)-2-carboxy-6-[1-carboxy-3,5-dihydroxy-1-(1-propan-2-yloxyethoxy)pentan-2-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3-[(2R,5S)-6-carboxy-3,4-dihydroxy-5-propan-2-yloxyoxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid?
The IUPAC name of (3S,6R)-6-[(3S,6R)-2-carboxy-6-[1-carboxy-3,5-dihydroxy-1-(1-propan-2-yloxyethoxy)pentan-2-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3-[(2R,5S)-6-carboxy-3,4-dihydroxy-5-propan-2-yloxyoxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid (CID 174009070) is (3S,6R)-6-[(3S,6R)-2-carboxy-6-[1-carboxy-3,5-dihydroxy-1-(1-propan-2-yloxyethoxy)pentan-2-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3-[(2R,5S)-6-carboxy-3,4-dihydroxy-5-propan-2-yloxyoxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (3S,6R)-6-[(3S,6R)-2-carboxy-6-[1-carboxy-3,5-dihydroxy-1-(1-propan-2-yloxyethoxy)pentan-2-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3-[(2R,5S)-6-carboxy-3,4-dihydroxy-5-propan-2-yloxyoxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (3S,6R)-6-[(3S,6R)-2-carboxy-6-[1-carboxy-3,5-dihydroxy-1-(1-propan-2-yloxyethoxy)pentan-2-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3-[(2R,5S)-6-carboxy-3,4-dihydroxy-5-propan-2-yloxyoxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid is CC(C)OC(C)OC(C(=O)O)C(O[C@@H]1OC(C(=O)O)[C@@H](O[C@@H]2OC(C(=O)O)[C@@H](O[C@@H]3OC(C(=O)O)[C@@H](OC(C)C)C(O)C3O)C(O)C2O)C(O)C1O)C(O)CCO.
What is the InChIKey of (3S,6R)-6-[(3S,6R)-2-carboxy-6-[1-carboxy-3,5-dihydroxy-1-(1-propan-2-yloxyethoxy)pentan-2-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3-[(2R,5S)-6-carboxy-3,4-dihydroxy-5-propan-2-yloxyoxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid?
The InChIKey is WGBQSZULGSUIPP-KIGDEJLLSA-N. The full InChI is InChI=1S/C32H52O25/c1-8(2)49-10(5)51-22(26(41)42)18(11(34)6-7-33)52-30-16(39)13(36)20(24(56-30)28(45)46)54-32-17(40)14(37)21(25(57-32)29(47)48)53-31-15(38)12(35)19(50-9(3)4)23(55-31)27(43)44/h8-25,30-40H,6-7H2,1-5H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)/t10?,11?,12?,13?,14?,15?,16?,17?,18?,19-,20-,21-,22?,23?,24?,25?,30+,31+,32+/m0/s1.
What are the key properties of (3S,6R)-6-[(3S,6R)-2-carboxy-6-[1-carboxy-3,5-dihydroxy-1-(1-propan-2-yloxyethoxy)pentan-2-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3-[(2R,5S)-6-carboxy-3,4-dihydroxy-5-propan-2-yloxyoxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid?
(3S,6R)-6-[(3S,6R)-2-carboxy-6-[1-carboxy-3,5-dihydroxy-1-(1-propan-2-yloxyethoxy)pentan-2-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3-[(2R,5S)-6-carboxy-3,4-dihydroxy-5-propan-2-yloxyoxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid has a molecular weight of 836.74 g/mol, XLogP of -5.49, 20 rotatable bonds, 12 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-6-[(3S,6R)-2-carboxy-6-[1-carboxy-3,5-dihydroxy-1-(1-propan-2-yloxyethoxy)pentan-2-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3-[(2R,5S)-6-carboxy-3,4-dihydroxy-5-propan-2-yloxyoxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 174009070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).