(2S,3S,4S,5R)-6-[4-[3-(6-carboxyhexyl)-4-oxo-2-pentylcyclopentyl]oxy-4-oxobutanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

C27H42O13 — CID 58882428

IUPAC(2S,3S,4S,5R)-6-[4-[3-(6-carboxyhexyl)-4-oxo-2-pentylcyclopentyl]oxy-4-oxobutanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCCCCCC1C(OC(=O)CCC(=O)OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC(=O)C1CCCCCCC(=O)O
InChIInChI=1S/C27H42O13/c1-2-3-6-10-16-15(9-7-4-5-8-11-19(29)30)17(28)14-18(16)38-20(31)12-13-21(32)39-27-24(35)22(33)23(34)25(40-27)26(36)37/h15-16,18,22-25,27,33-35H,2-14H2,1H3,(H,29,30)(H,36,37)/t15?,16?,18?,22-,23-,24+,25-,27?/m0/s1
InChIKeyPJYGPFSGMGSFJF-UKNGPZEOSA-N
MW574.62 g/mol
LogP1.32
Rot. Bonds17

About (2S,3S,4S,5R)-6-[4-[3-(6-carboxyhexyl)-4-oxo-2-pentylcyclopentyl]oxy-4-oxobutanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R)-6-[4-[3-(6-carboxyhexyl)-4-oxo-2-pentylcyclopentyl]oxy-4-oxobutanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 58882428) has the molecular formula C27H42O13 and a molecular weight of 574.62 g/mol. Its IUPAC name is (2S,3S,4S,5R)-6-[4-[3-(6-carboxyhexyl)-4-oxo-2-pentylcyclopentyl]oxy-4-oxobutanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R)-6-[4-[3-(6-carboxyhexyl)-4-oxo-2-pentylcyclopentyl]oxy-4-oxobutanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID58882428
Molecular FormulaC27H42O13
Molecular Weight574.62 g/mol
Exact Mass574.26
IUPAC Name(2S,3S,4S,5R)-6-[4-[3-(6-carboxyhexyl)-4-oxo-2-pentylcyclopentyl]oxy-4-oxobutanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCCCCCC1C(OC(=O)CCC(=O)OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC(=O)C1CCCCCCC(=O)O
InChIInChI=1S/C27H42O13/c1-2-3-6-10-16-15(9-7-4-5-8-11-19(29)30)17(28)14-18(16)38-20(31)12-13-21(32)39-27-24(35)22(33)23(34)25(40-27)26(36)37/h15-16,18,22-25,27,33-35H,2-14H2,1H3,(H,29,30)(H,36,37)/t15?,16?,18?,22-,23-,24+,25-,27?/m0/s1
InChIKeyPJYGPFSGMGSFJF-UKNGPZEOSA-N
XLogP1.32
TPSA214.19 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.62
LogP ≤ 51.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2S,3S,4S,5R)-6-[4-[3-(6-carboxyhexyl)-4-oxo-2-pentylcyclopentyl]oxy-4-oxobutanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-6-[4-[3-(6-carboxyhexyl)-4-oxo-2-pentylcyclopentyl]oxy-4-oxobutanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R)-6-[4-[3-(6-carboxyhexyl)-4-oxo-2-pentylcyclopentyl]oxy-4-oxobutanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 58882428) is (2S,3S,4S,5R)-6-[4-[3-(6-carboxyhexyl)-4-oxo-2-pentylcyclopentyl]oxy-4-oxobutanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R)-6-[4-[3-(6-carboxyhexyl)-4-oxo-2-pentylcyclopentyl]oxy-4-oxobutanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R)-6-[4-[3-(6-carboxyhexyl)-4-oxo-2-pentylcyclopentyl]oxy-4-oxobutanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is CCCCCC1C(OC(=O)CCC(=O)OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC(=O)C1CCCCCCC(=O)O.
What is the InChIKey of (2S,3S,4S,5R)-6-[4-[3-(6-carboxyhexyl)-4-oxo-2-pentylcyclopentyl]oxy-4-oxobutanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is PJYGPFSGMGSFJF-UKNGPZEOSA-N. The full InChI is InChI=1S/C27H42O13/c1-2-3-6-10-16-15(9-7-4-5-8-11-19(29)30)17(28)14-18(16)38-20(31)12-13-21(32)39-27-24(35)22(33)23(34)25(40-27)26(36)37/h15-16,18,22-25,27,33-35H,2-14H2,1H3,(H,29,30)(H,36,37)/t15?,16?,18?,22-,23-,24+,25-,27?/m0/s1.
What are the key properties of (2S,3S,4S,5R)-6-[4-[3-(6-carboxyhexyl)-4-oxo-2-pentylcyclopentyl]oxy-4-oxobutanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2S,3S,4S,5R)-6-[4-[3-(6-carboxyhexyl)-4-oxo-2-pentylcyclopentyl]oxy-4-oxobutanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 574.62 g/mol, XLogP of 1.32, 17 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R)-6-[4-[3-(6-carboxyhexyl)-4-oxo-2-pentylcyclopentyl]oxy-4-oxobutanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 58882428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).