(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[3-[2-[2-[2-[6-[(2-iodoacetyl)amino]hexanoylamino]ethoxy]ethoxy]ethoxy]propyl]-2-(propanoyloxymethyl)phenoxy]oxane-2-carboxylic acid

C33H51IN2O14 — CID 146600006

IUPAC(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[3-[2-[2-[2-[6-[(2-iodoacetyl)amino]hexanoylamino]ethoxy]ethoxy]ethoxy]propyl]-2-(propanoyloxymethyl)phenoxy]oxane-2-carboxylic acid
SMILESCCC(=O)OCc1cc(CCCOCCOCCOCCNC(=O)CCCCCNC(=O)CI)ccc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C33H51IN2O14/c1-2-27(39)48-21-23-19-22(9-10-24(23)49-33-30(42)28(40)29(41)31(50-33)32(43)44)7-6-13-45-15-17-47-18-16-46-14-12-36-25(37)8-4-3-5-11-35-26(38)20-34/h9-10,19,28-31,33,40-42H,2-8,11-18,20-21H2,1H3,(H,35,38)(H,36,37)(H,43,44)/t28-,29-,30+,31-,33+/m0/s1
InChIKeyLSQYOEFYHYMBIL-XMOLDCRASA-N
MW826.67 g/mol
LogP0.62
Rot. Bonds26

About (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[3-[2-[2-[2-[6-[(2-iodoacetyl)amino]hexanoylamino]ethoxy]ethoxy]ethoxy]propyl]-2-(propanoyloxymethyl)phenoxy]oxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[3-[2-[2-[2-[6-[(2-iodoacetyl)amino]hexanoylamino]ethoxy]ethoxy]ethoxy]propyl]-2-(propanoyloxymethyl)phenoxy]oxane-2-carboxylic acid (PubChem CID 146600006) has the molecular formula C33H51IN2O14 and a molecular weight of 826.67 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[3-[2-[2-[2-[6-[(2-iodoacetyl)amino]hexanoylamino]ethoxy]ethoxy]ethoxy]propyl]-2-(propanoyloxymethyl)phenoxy]oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[3-[2-[2-[2-[6-[(2-iodoacetyl)amino]hexanoylamino]ethoxy]ethoxy]ethoxy]propyl]-2-(propanoyloxymethyl)phenoxy]oxane-2-carboxylic acid
PubChem CID146600006
Molecular FormulaC33H51IN2O14
Molecular Weight826.67 g/mol
Exact Mass826.24
IUPAC Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[3-[2-[2-[2-[6-[(2-iodoacetyl)amino]hexanoylamino]ethoxy]ethoxy]ethoxy]propyl]-2-(propanoyloxymethyl)phenoxy]oxane-2-carboxylic acid
SMILESCCC(=O)OCc1cc(CCCOCCOCCOCCNC(=O)CCCCCNC(=O)CI)ccc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C33H51IN2O14/c1-2-27(39)48-21-23-19-22(9-10-24(23)49-33-30(42)28(40)29(41)31(50-33)32(43)44)7-6-13-45-15-17-47-18-16-46-14-12-36-25(37)8-4-3-5-11-35-26(38)20-34/h9-10,19,28-31,33,40-42H,2-8,11-18,20-21H2,1H3,(H,35,38)(H,36,37)(H,43,44)/t28-,29-,30+,31-,33+/m0/s1
InChIKeyLSQYOEFYHYMBIL-XMOLDCRASA-N
XLogP0.62
TPSA228.64 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds26
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500826.67
LogP ≤ 50.62
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[3-[2-[2-[2-[6-[(2-iodoacetyl)amino]hexanoylamino]ethoxy]ethoxy]ethoxy]propyl]-2-(propanoyloxymethyl)phenoxy]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 (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[3-[2-[2-[2-[6-[(2-iodoacetyl)amino]hexanoylamino]ethoxy]ethoxy]ethoxy]propyl]-2-(propanoyloxymethyl)phenoxy]oxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[3-[2-[2-[2-[6-[(2-iodoacetyl)amino]hexanoylamino]ethoxy]ethoxy]ethoxy]propyl]-2-(propanoyloxymethyl)phenoxy]oxane-2-carboxylic acid (CID 146600006) is (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[3-[2-[2-[2-[6-[(2-iodoacetyl)amino]hexanoylamino]ethoxy]ethoxy]ethoxy]propyl]-2-(propanoyloxymethyl)phenoxy]oxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[3-[2-[2-[2-[6-[(2-iodoacetyl)amino]hexanoylamino]ethoxy]ethoxy]ethoxy]propyl]-2-(propanoyloxymethyl)phenoxy]oxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[3-[2-[2-[2-[6-[(2-iodoacetyl)amino]hexanoylamino]ethoxy]ethoxy]ethoxy]propyl]-2-(propanoyloxymethyl)phenoxy]oxane-2-carboxylic acid is CCC(=O)OCc1cc(CCCOCCOCCOCCNC(=O)CCCCCNC(=O)CI)ccc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[3-[2-[2-[2-[6-[(2-iodoacetyl)amino]hexanoylamino]ethoxy]ethoxy]ethoxy]propyl]-2-(propanoyloxymethyl)phenoxy]oxane-2-carboxylic acid?
The InChIKey is LSQYOEFYHYMBIL-XMOLDCRASA-N. The full InChI is InChI=1S/C33H51IN2O14/c1-2-27(39)48-21-23-19-22(9-10-24(23)49-33-30(42)28(40)29(41)31(50-33)32(43)44)7-6-13-45-15-17-47-18-16-46-14-12-36-25(37)8-4-3-5-11-35-26(38)20-34/h9-10,19,28-31,33,40-42H,2-8,11-18,20-21H2,1H3,(H,35,38)(H,36,37)(H,43,44)/t28-,29-,30+,31-,33+/m0/s1.
What are the key properties of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[3-[2-[2-[2-[6-[(2-iodoacetyl)amino]hexanoylamino]ethoxy]ethoxy]ethoxy]propyl]-2-(propanoyloxymethyl)phenoxy]oxane-2-carboxylic acid?
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[3-[2-[2-[2-[6-[(2-iodoacetyl)amino]hexanoylamino]ethoxy]ethoxy]ethoxy]propyl]-2-(propanoyloxymethyl)phenoxy]oxane-2-carboxylic acid has a molecular weight of 826.67 g/mol, XLogP of 0.62, 26 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[3-[2-[2-[2-[6-[(2-iodoacetyl)amino]hexanoylamino]ethoxy]ethoxy]ethoxy]propyl]-2-(propanoyloxymethyl)phenoxy]oxane-2-carboxylic acid is sourced from PubChem (CID 146600006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).