2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1R,2R)-2-hydroxy-1-[[(1S,3S)-3-propylcyclopentanecarbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 2,5-dihydroxybenzoate

C26H39NO10S — CID 160740125

IUPAC2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1R,2R)-2-hydroxy-1-[[(1S,3S)-3-propylcyclopentanecarbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 2,5-dihydroxybenzoate
SMILESCCC[C@H]1CC[C@H](C(=O)N[C@@H]([C@H]2O[C@H](SCCOC(=O)c3cc(O)ccc3O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](C)O)C1
InChIInChI=1S/C26H39NO10S/c1-3-4-14-5-6-15(11-14)24(34)27-19(13(2)28)23-21(32)20(31)22(33)26(37-23)38-10-9-36-25(35)17-12-16(29)7-8-18(17)30/h7-8,12-15,19-23,26,28-33H,3-6,9-11H2,1-2H3,(H,27,34)/t13-,14+,15+,19-,20+,21-,22-,23-,26-/m1/s1
InChIKeySXBCAGJBASAKKQ-NYJKHYOWSA-N
MW557.66 g/mol
LogP0.88
Rot. Bonds11

About 2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1R,2R)-2-hydroxy-1-[[(1S,3S)-3-propylcyclopentanecarbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 2,5-dihydroxybenzoate

2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1R,2R)-2-hydroxy-1-[[(1S,3S)-3-propylcyclopentanecarbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 2,5-dihydroxybenzoate (PubChem CID 160740125) has the molecular formula C26H39NO10S and a molecular weight of 557.66 g/mol. Its IUPAC name is 2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1R,2R)-2-hydroxy-1-[[(1S,3S)-3-propylcyclopentanecarbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 2,5-dihydroxybenzoate.

Molecular Properties

Compound Name2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1R,2R)-2-hydroxy-1-[[(1S,3S)-3-propylcyclopentanecarbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 2,5-dihydroxybenzoate
PubChem CID160740125
Molecular FormulaC26H39NO10S
Molecular Weight557.66 g/mol
Exact Mass557.23
IUPAC Name2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1R,2R)-2-hydroxy-1-[[(1S,3S)-3-propylcyclopentanecarbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 2,5-dihydroxybenzoate
SMILESCCC[C@H]1CC[C@H](C(=O)N[C@@H]([C@H]2O[C@H](SCCOC(=O)c3cc(O)ccc3O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](C)O)C1
InChIInChI=1S/C26H39NO10S/c1-3-4-14-5-6-15(11-14)24(34)27-19(13(2)28)23-21(32)20(31)22(33)26(37-23)38-10-9-36-25(35)17-12-16(29)7-8-18(17)30/h7-8,12-15,19-23,26,28-33H,3-6,9-11H2,1-2H3,(H,27,34)/t13-,14+,15+,19-,20+,21-,22-,23-,26-/m1/s1
InChIKeySXBCAGJBASAKKQ-NYJKHYOWSA-N
XLogP0.88
TPSA186.01 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500557.66
LogP ≤ 50.88
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1R,2R)-2-hydroxy-1-[[(1S,3S)-3-propylcyclopentanecarbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 2,5-dihydroxybenzoate 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 2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1R,2R)-2-hydroxy-1-[[(1S,3S)-3-propylcyclopentanecarbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 2,5-dihydroxybenzoate?
The IUPAC name of 2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1R,2R)-2-hydroxy-1-[[(1S,3S)-3-propylcyclopentanecarbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 2,5-dihydroxybenzoate (CID 160740125) is 2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1R,2R)-2-hydroxy-1-[[(1S,3S)-3-propylcyclopentanecarbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 2,5-dihydroxybenzoate.
What is the SMILES notation for 2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1R,2R)-2-hydroxy-1-[[(1S,3S)-3-propylcyclopentanecarbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 2,5-dihydroxybenzoate?
The canonical SMILES for 2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1R,2R)-2-hydroxy-1-[[(1S,3S)-3-propylcyclopentanecarbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 2,5-dihydroxybenzoate is CCC[C@H]1CC[C@H](C(=O)N[C@@H]([C@H]2O[C@H](SCCOC(=O)c3cc(O)ccc3O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](C)O)C1.
What is the InChIKey of 2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1R,2R)-2-hydroxy-1-[[(1S,3S)-3-propylcyclopentanecarbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 2,5-dihydroxybenzoate?
The InChIKey is SXBCAGJBASAKKQ-NYJKHYOWSA-N. The full InChI is InChI=1S/C26H39NO10S/c1-3-4-14-5-6-15(11-14)24(34)27-19(13(2)28)23-21(32)20(31)22(33)26(37-23)38-10-9-36-25(35)17-12-16(29)7-8-18(17)30/h7-8,12-15,19-23,26,28-33H,3-6,9-11H2,1-2H3,(H,27,34)/t13-,14+,15+,19-,20+,21-,22-,23-,26-/m1/s1.
What are the key properties of 2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1R,2R)-2-hydroxy-1-[[(1S,3S)-3-propylcyclopentanecarbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 2,5-dihydroxybenzoate?
2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1R,2R)-2-hydroxy-1-[[(1S,3S)-3-propylcyclopentanecarbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 2,5-dihydroxybenzoate has a molecular weight of 557.66 g/mol, XLogP of 0.88, 11 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1R,2R)-2-hydroxy-1-[[(1S,3S)-3-propylcyclopentanecarbonyl]amino]propyl]oxan-2-yl]sulfanylethyl 2,5-dihydroxybenzoate is sourced from PubChem (CID 160740125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).