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-iodobenzoate

C26H38INO8S — CID 160789975

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-iodobenzoate
SMILESCCC[C@H]1CC[C@H](C(=O)N[C@@H]([C@H]2O[C@H](SCCOC(=O)c3ccccc3I)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](C)O)C1
InChIInChI=1S/C26H38INO8S/c1-3-6-15-9-10-16(13-15)24(33)28-19(14(2)29)23-21(31)20(30)22(32)26(36-23)37-12-11-35-25(34)17-7-4-5-8-18(17)27/h4-5,7-8,14-16,19-23,26,29-32H,3,6,9-13H2,1-2H3,(H,28,33)/t14-,15+,16+,19-,20+,21-,22-,23-,26-/m1/s1
InChIKeyIIEQYESKYOXVDH-MLCWCQJGSA-N
MW651.56 g/mol
LogP2.07
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-iodobenzoate

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-iodobenzoate (PubChem CID 160789975) has the molecular formula C26H38INO8S and a molecular weight of 651.56 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-iodobenzoate.

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-iodobenzoate
PubChem CID160789975
Molecular FormulaC26H38INO8S
Molecular Weight651.56 g/mol
Exact Mass651.14
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-iodobenzoate
SMILESCCC[C@H]1CC[C@H](C(=O)N[C@@H]([C@H]2O[C@H](SCCOC(=O)c3ccccc3I)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](C)O)C1
InChIInChI=1S/C26H38INO8S/c1-3-6-15-9-10-16(13-15)24(33)28-19(14(2)29)23-21(31)20(30)22(32)26(36-23)37-12-11-35-25(34)17-7-4-5-8-18(17)27/h4-5,7-8,14-16,19-23,26,29-32H,3,6,9-13H2,1-2H3,(H,28,33)/t14-,15+,16+,19-,20+,21-,22-,23-,26-/m1/s1
InChIKeyIIEQYESKYOXVDH-MLCWCQJGSA-N
XLogP2.07
TPSA145.55 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500651.56
LogP ≤ 52.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-iodobenzoate with MolForge

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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-iodobenzoate?
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-iodobenzoate (CID 160789975) 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-iodobenzoate.
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-iodobenzoate?
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-iodobenzoate is CCC[C@H]1CC[C@H](C(=O)N[C@@H]([C@H]2O[C@H](SCCOC(=O)c3ccccc3I)[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-iodobenzoate?
The InChIKey is IIEQYESKYOXVDH-MLCWCQJGSA-N. The full InChI is InChI=1S/C26H38INO8S/c1-3-6-15-9-10-16(13-15)24(33)28-19(14(2)29)23-21(31)20(30)22(32)26(36-23)37-12-11-35-25(34)17-7-4-5-8-18(17)27/h4-5,7-8,14-16,19-23,26,29-32H,3,6,9-13H2,1-2H3,(H,28,33)/t14-,15+,16+,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-iodobenzoate?
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-iodobenzoate has a molecular weight of 651.56 g/mol, XLogP of 2.07, 11 rotatable bonds, 5 hydrogen bond donors, and 9 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-iodobenzoate is sourced from PubChem (CID 160789975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).