ethane;(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-[7-(3-hydroxy-5-oxo-2-pentylcyclopentyl)heptanoyloxy]ethoxy]oxane-2-carboxylic acid

C29H54O11 — CID 90988631

IUPACethane;(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-[7-(3-hydroxy-5-oxo-2-pentylcyclopentyl)heptanoyloxy]ethoxy]oxane-2-carboxylic acid
SMILESCC.CC.CCCCCC1C(O)CC(=O)C1CCCCCCC(=O)OCCOC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C25H42O11.2C2H6/c1-2-3-6-9-15-16(18(27)14-17(15)26)10-7-4-5-8-11-19(28)34-12-13-35-25-22(31)20(29)21(30)23(36-25)24(32)33;2*1-2/h15-17,20-23,25-26,29-31H,2-14H2,1H3,(H,32,33);2*1-2H3/t15?,16?,17?,20-,21-,22+,23-,25?;;/m0../s1
InChIKeyWZIULBHLCWJSNF-VPKBOEODSA-N
MW578.74 g/mol
LogP2.98
Rot. Bonds16

About ethane;(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-[7-(3-hydroxy-5-oxo-2-pentylcyclopentyl)heptanoyloxy]ethoxy]oxane-2-carboxylic acid

ethane;(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-[7-(3-hydroxy-5-oxo-2-pentylcyclopentyl)heptanoyloxy]ethoxy]oxane-2-carboxylic acid (PubChem CID 90988631) has the molecular formula C29H54O11 and a molecular weight of 578.74 g/mol. Its IUPAC name is ethane;(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-[7-(3-hydroxy-5-oxo-2-pentylcyclopentyl)heptanoyloxy]ethoxy]oxane-2-carboxylic acid.

Molecular Properties

Compound Nameethane;(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-[7-(3-hydroxy-5-oxo-2-pentylcyclopentyl)heptanoyloxy]ethoxy]oxane-2-carboxylic acid
PubChem CID90988631
Molecular FormulaC29H54O11
Molecular Weight578.74 g/mol
Exact Mass578.37
IUPAC Nameethane;(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-[7-(3-hydroxy-5-oxo-2-pentylcyclopentyl)heptanoyloxy]ethoxy]oxane-2-carboxylic acid
SMILESCC.CC.CCCCCC1C(O)CC(=O)C1CCCCCCC(=O)OCCOC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C25H42O11.2C2H6/c1-2-3-6-9-15-16(18(27)14-17(15)26)10-7-4-5-8-11-19(28)34-12-13-35-25-22(31)20(29)21(30)23(36-25)24(32)33;2*1-2/h15-17,20-23,25-26,29-31H,2-14H2,1H3,(H,32,33);2*1-2H3/t15?,16?,17?,20-,21-,22+,23-,25?;;/m0../s1
InChIKeyWZIULBHLCWJSNF-VPKBOEODSA-N
XLogP2.98
TPSA180.05 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.74
LogP ≤ 52.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethane;(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-[7-(3-hydroxy-5-oxo-2-pentylcyclopentyl)heptanoyloxy]ethoxy]oxane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-[7-(3-hydroxy-5-oxo-2-pentylcyclopentyl)heptanoyloxy]ethoxy]oxane-2-carboxylic acid?
The IUPAC name of ethane;(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-[7-(3-hydroxy-5-oxo-2-pentylcyclopentyl)heptanoyloxy]ethoxy]oxane-2-carboxylic acid (CID 90988631) is ethane;(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-[7-(3-hydroxy-5-oxo-2-pentylcyclopentyl)heptanoyloxy]ethoxy]oxane-2-carboxylic acid.
What is the SMILES notation for ethane;(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-[7-(3-hydroxy-5-oxo-2-pentylcyclopentyl)heptanoyloxy]ethoxy]oxane-2-carboxylic acid?
The canonical SMILES for ethane;(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-[7-(3-hydroxy-5-oxo-2-pentylcyclopentyl)heptanoyloxy]ethoxy]oxane-2-carboxylic acid is CC.CC.CCCCCC1C(O)CC(=O)C1CCCCCCC(=O)OCCOC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of ethane;(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-[7-(3-hydroxy-5-oxo-2-pentylcyclopentyl)heptanoyloxy]ethoxy]oxane-2-carboxylic acid?
The InChIKey is WZIULBHLCWJSNF-VPKBOEODSA-N. The full InChI is InChI=1S/C25H42O11.2C2H6/c1-2-3-6-9-15-16(18(27)14-17(15)26)10-7-4-5-8-11-19(28)34-12-13-35-25-22(31)20(29)21(30)23(36-25)24(32)33;2*1-2/h15-17,20-23,25-26,29-31H,2-14H2,1H3,(H,32,33);2*1-2H3/t15?,16?,17?,20-,21-,22+,23-,25?;;/m0../s1.
What are the key properties of ethane;(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-[7-(3-hydroxy-5-oxo-2-pentylcyclopentyl)heptanoyloxy]ethoxy]oxane-2-carboxylic acid?
ethane;(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-[7-(3-hydroxy-5-oxo-2-pentylcyclopentyl)heptanoyloxy]ethoxy]oxane-2-carboxylic acid has a molecular weight of 578.74 g/mol, XLogP of 2.98, 16 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-[7-(3-hydroxy-5-oxo-2-pentylcyclopentyl)heptanoyloxy]ethoxy]oxane-2-carboxylic acid is sourced from PubChem (CID 90988631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).