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

C27H50O10 — CID 91075645

IUPACethane;(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[7-(3-hydroxy-5-oxo-2-pentylcyclopentyl)heptanoyloxy]oxane-2-carboxylic acid
SMILESCC.CC.CCCCCC1C(O)CC(=O)C1CCCCCCC(=O)OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C23H38O10.2C2H6/c1-2-3-6-9-13-14(16(25)12-15(13)24)10-7-4-5-8-11-17(26)32-23-20(29)18(27)19(28)21(33-23)22(30)31;2*1-2/h13-15,18-21,23-24,27-29H,2-12H2,1H3,(H,30,31);2*1-2H3/t13?,14?,15?,18-,19-,20+,21-,23?;;/m0../s1
InChIKeySJITYEMYRGGCPL-FFBJHWTRSA-N
MW534.69 g/mol
LogP2.96
Rot. Bonds13

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

ethane;(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[7-(3-hydroxy-5-oxo-2-pentylcyclopentyl)heptanoyloxy]oxane-2-carboxylic acid (PubChem CID 91075645) has the molecular formula C27H50O10 and a molecular weight of 534.69 g/mol. Its IUPAC name is ethane;(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[7-(3-hydroxy-5-oxo-2-pentylcyclopentyl)heptanoyloxy]oxane-2-carboxylic acid.

Molecular Properties

Compound Nameethane;(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[7-(3-hydroxy-5-oxo-2-pentylcyclopentyl)heptanoyloxy]oxane-2-carboxylic acid
PubChem CID91075645
Molecular FormulaC27H50O10
Molecular Weight534.69 g/mol
Exact Mass534.34
IUPAC Nameethane;(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[7-(3-hydroxy-5-oxo-2-pentylcyclopentyl)heptanoyloxy]oxane-2-carboxylic acid
SMILESCC.CC.CCCCCC1C(O)CC(=O)C1CCCCCCC(=O)OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C23H38O10.2C2H6/c1-2-3-6-9-13-14(16(25)12-15(13)24)10-7-4-5-8-11-17(26)32-23-20(29)18(27)19(28)21(33-23)22(30)31;2*1-2/h13-15,18-21,23-24,27-29H,2-12H2,1H3,(H,30,31);2*1-2H3/t13?,14?,15?,18-,19-,20+,21-,23?;;/m0../s1
InChIKeySJITYEMYRGGCPL-FFBJHWTRSA-N
XLogP2.96
TPSA170.82 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.69
LogP ≤ 52.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethane;(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[7-(3-hydroxy-5-oxo-2-pentylcyclopentyl)heptanoyloxy]oxane-2-carboxylic acid?
The IUPAC name of ethane;(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[7-(3-hydroxy-5-oxo-2-pentylcyclopentyl)heptanoyloxy]oxane-2-carboxylic acid (CID 91075645) is ethane;(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[7-(3-hydroxy-5-oxo-2-pentylcyclopentyl)heptanoyloxy]oxane-2-carboxylic acid.
What is the SMILES notation for ethane;(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[7-(3-hydroxy-5-oxo-2-pentylcyclopentyl)heptanoyloxy]oxane-2-carboxylic acid?
The canonical SMILES for ethane;(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[7-(3-hydroxy-5-oxo-2-pentylcyclopentyl)heptanoyloxy]oxane-2-carboxylic acid is CC.CC.CCCCCC1C(O)CC(=O)C1CCCCCCC(=O)OC1O[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-[7-(3-hydroxy-5-oxo-2-pentylcyclopentyl)heptanoyloxy]oxane-2-carboxylic acid?
The InChIKey is SJITYEMYRGGCPL-FFBJHWTRSA-N. The full InChI is InChI=1S/C23H38O10.2C2H6/c1-2-3-6-9-13-14(16(25)12-15(13)24)10-7-4-5-8-11-17(26)32-23-20(29)18(27)19(28)21(33-23)22(30)31;2*1-2/h13-15,18-21,23-24,27-29H,2-12H2,1H3,(H,30,31);2*1-2H3/t13?,14?,15?,18-,19-,20+,21-,23?;;/m0../s1.
What are the key properties of ethane;(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[7-(3-hydroxy-5-oxo-2-pentylcyclopentyl)heptanoyloxy]oxane-2-carboxylic acid?
ethane;(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[7-(3-hydroxy-5-oxo-2-pentylcyclopentyl)heptanoyloxy]oxane-2-carboxylic acid has a molecular weight of 534.69 g/mol, XLogP of 2.96, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[7-(3-hydroxy-5-oxo-2-pentylcyclopentyl)heptanoyloxy]oxane-2-carboxylic acid is sourced from PubChem (CID 91075645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).