(2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[4-(4-phenylphenyl)butylamino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(4-methoxyphenoxy)oxan-2-yl]methoxy]oxane-2-carboxylic acid

C40H52N2O15 — CID 25138850

IUPAC(2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[4-(4-phenylphenyl)butylamino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(4-methoxyphenoxy)oxan-2-yl]methoxy]oxane-2-carboxylic acid
SMILESCOc1ccc(O[C@@H]2O[C@H](CO[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(=O)CO)[C@H]([C@H](O)[C@H](O)CNCCCCc4ccc(-c5ccccc5)cc4)O3)[C@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C40H52N2O15/c1-53-26-14-16-27(17-15-26)55-38-36(50)35(49)34(48)30(56-38)22-54-40(39(51)52)19-28(44)32(42-31(46)21-43)37(57-40)33(47)29(45)20-41-18-6-5-7-23-10-12-25(13-11-23)24-8-3-2-4-9-24/h2-4,8-17,28-30,32-38,41,43-45,47-50H,5-7,18-22H2,1H3,(H,42,46)(H,51,52)/t28-,29+,30+,32+,33+,34-,35-,36+,37+,38+,40+/m0/s1
InChIKeyRLBZIAPNPGDHPO-ASTWIUIPSA-N
MW800.85 g/mol
LogP-0.69
Rot. Bonds19

About (2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[4-(4-phenylphenyl)butylamino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(4-methoxyphenoxy)oxan-2-yl]methoxy]oxane-2-carboxylic acid

(2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[4-(4-phenylphenyl)butylamino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(4-methoxyphenoxy)oxan-2-yl]methoxy]oxane-2-carboxylic acid (PubChem CID 25138850) has the molecular formula C40H52N2O15 and a molecular weight of 800.85 g/mol. Its IUPAC name is (2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[4-(4-phenylphenyl)butylamino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(4-methoxyphenoxy)oxan-2-yl]methoxy]oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[4-(4-phenylphenyl)butylamino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(4-methoxyphenoxy)oxan-2-yl]methoxy]oxane-2-carboxylic acid
PubChem CID25138850
Molecular FormulaC40H52N2O15
Molecular Weight800.85 g/mol
Exact Mass800.34
IUPAC Name(2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[4-(4-phenylphenyl)butylamino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(4-methoxyphenoxy)oxan-2-yl]methoxy]oxane-2-carboxylic acid
SMILESCOc1ccc(O[C@@H]2O[C@H](CO[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(=O)CO)[C@H]([C@H](O)[C@H](O)CNCCCCc4ccc(-c5ccccc5)cc4)O3)[C@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C40H52N2O15/c1-53-26-14-16-27(17-15-26)55-38-36(50)35(49)34(48)30(56-38)22-54-40(39(51)52)19-28(44)32(42-31(46)21-43)37(57-40)33(47)29(45)20-41-18-6-5-7-23-10-12-25(13-11-23)24-8-3-2-4-9-24/h2-4,8-17,28-30,32-38,41,43-45,47-50H,5-7,18-22H2,1H3,(H,42,46)(H,51,52)/t28-,29+,30+,32+,33+,34-,35-,36+,37+,38+,40+/m0/s1
InChIKeyRLBZIAPNPGDHPO-ASTWIUIPSA-N
XLogP-0.69
TPSA266.19 Ų
H-Bond Donors10
H-Bond Acceptors15
Rotatable Bonds19
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500800.85
LogP ≤ 5-0.69
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[4-(4-phenylphenyl)butylamino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(4-methoxyphenoxy)oxan-2-yl]methoxy]oxane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[4-(4-phenylphenyl)butylamino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(4-methoxyphenoxy)oxan-2-yl]methoxy]oxane-2-carboxylic acid?
The IUPAC name of (2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[4-(4-phenylphenyl)butylamino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(4-methoxyphenoxy)oxan-2-yl]methoxy]oxane-2-carboxylic acid (CID 25138850) is (2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[4-(4-phenylphenyl)butylamino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(4-methoxyphenoxy)oxan-2-yl]methoxy]oxane-2-carboxylic acid.
What is the SMILES notation for (2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[4-(4-phenylphenyl)butylamino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(4-methoxyphenoxy)oxan-2-yl]methoxy]oxane-2-carboxylic acid?
The canonical SMILES for (2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[4-(4-phenylphenyl)butylamino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(4-methoxyphenoxy)oxan-2-yl]methoxy]oxane-2-carboxylic acid is COc1ccc(O[C@@H]2O[C@H](CO[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(=O)CO)[C@H]([C@H](O)[C@H](O)CNCCCCc4ccc(-c5ccccc5)cc4)O3)[C@H](O)[C@H](O)[C@H]2O)cc1.
What is the InChIKey of (2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[4-(4-phenylphenyl)butylamino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(4-methoxyphenoxy)oxan-2-yl]methoxy]oxane-2-carboxylic acid?
The InChIKey is RLBZIAPNPGDHPO-ASTWIUIPSA-N. The full InChI is InChI=1S/C40H52N2O15/c1-53-26-14-16-27(17-15-26)55-38-36(50)35(49)34(48)30(56-38)22-54-40(39(51)52)19-28(44)32(42-31(46)21-43)37(57-40)33(47)29(45)20-41-18-6-5-7-23-10-12-25(13-11-23)24-8-3-2-4-9-24/h2-4,8-17,28-30,32-38,41,43-45,47-50H,5-7,18-22H2,1H3,(H,42,46)(H,51,52)/t28-,29+,30+,32+,33+,34-,35-,36+,37+,38+,40+/m0/s1.
What are the key properties of (2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[4-(4-phenylphenyl)butylamino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(4-methoxyphenoxy)oxan-2-yl]methoxy]oxane-2-carboxylic acid?
(2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[4-(4-phenylphenyl)butylamino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(4-methoxyphenoxy)oxan-2-yl]methoxy]oxane-2-carboxylic acid has a molecular weight of 800.85 g/mol, XLogP of -0.69, 19 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[4-(4-phenylphenyl)butylamino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(4-methoxyphenoxy)oxan-2-yl]methoxy]oxane-2-carboxylic acid is sourced from PubChem (CID 25138850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).