2-[(3S,6S)-6-[2-[(3S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[2-[(3S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]butan-2-yloxy]oxan-3-yl]pentan-2-yloxy]-3,4,5-trihydroxyoxan-2-yl]-N-phenylacetamide

C34H55NO16 — CID 67812680

IUPAC2-[(3S,6S)-6-[2-[(3S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[2-[(3S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]butan-2-yloxy]oxan-3-yl]pentan-2-yloxy]-3,4,5-trihydroxyoxan-2-yl]-N-phenylacetamide
SMILESCCCC(C)(O[C@@H]1OC(CC(=O)Nc2ccccc2)[C@@H](O)C(O)C1O)[C@@H]1C(CO)O[C@@H](OC(C)(CC)[C@@H]2C(CO)O[C@@H](O)C(O)C2O)C(O)C1O
InChIInChI=1S/C34H55NO16/c1-5-12-34(4,51-32-29(45)26(42)23(39)17(48-32)13-20(38)35-16-10-8-7-9-11-16)22-19(15-37)49-31(28(44)25(22)41)50-33(3,6-2)21-18(14-36)47-30(46)27(43)24(21)40/h7-11,17-19,21-32,36-37,39-46H,5-6,12-15H2,1-4H3,(H,35,38)/t17?,18?,19?,21-,22-,23-,24?,25?,26?,27?,28?,29?,30-,31+,32+,33?,34?/m1/s1
InChIKeyRFPAXMXQTLMCOW-DPGBPLFASA-N
MW733.81 g/mol
LogP-2.31
Rot. Bonds14

About 2-[(3S,6S)-6-[2-[(3S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[2-[(3S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]butan-2-yloxy]oxan-3-yl]pentan-2-yloxy]-3,4,5-trihydroxyoxan-2-yl]-N-phenylacetamide

2-[(3S,6S)-6-[2-[(3S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[2-[(3S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]butan-2-yloxy]oxan-3-yl]pentan-2-yloxy]-3,4,5-trihydroxyoxan-2-yl]-N-phenylacetamide (PubChem CID 67812680) has the molecular formula C34H55NO16 and a molecular weight of 733.81 g/mol. Its IUPAC name is 2-[(3S,6S)-6-[2-[(3S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[2-[(3S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]butan-2-yloxy]oxan-3-yl]pentan-2-yloxy]-3,4,5-trihydroxyoxan-2-yl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[(3S,6S)-6-[2-[(3S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[2-[(3S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]butan-2-yloxy]oxan-3-yl]pentan-2-yloxy]-3,4,5-trihydroxyoxan-2-yl]-N-phenylacetamide
PubChem CID67812680
Molecular FormulaC34H55NO16
Molecular Weight733.81 g/mol
Exact Mass733.35
IUPAC Name2-[(3S,6S)-6-[2-[(3S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[2-[(3S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]butan-2-yloxy]oxan-3-yl]pentan-2-yloxy]-3,4,5-trihydroxyoxan-2-yl]-N-phenylacetamide
SMILESCCCC(C)(O[C@@H]1OC(CC(=O)Nc2ccccc2)[C@@H](O)C(O)C1O)[C@@H]1C(CO)O[C@@H](OC(C)(CC)[C@@H]2C(CO)O[C@@H](O)C(O)C2O)C(O)C1O
InChIInChI=1S/C34H55NO16/c1-5-12-34(4,51-32-29(45)26(42)23(39)17(48-32)13-20(38)35-16-10-8-7-9-11-16)22-19(15-37)49-31(28(44)25(22)41)50-33(3,6-2)21-18(14-36)47-30(46)27(43)24(21)40/h7-11,17-19,21-32,36-37,39-46H,5-6,12-15H2,1-4H3,(H,35,38)/t17?,18?,19?,21-,22-,23-,24?,25?,26?,27?,28?,29?,30-,31+,32+,33?,34?/m1/s1
InChIKeyRFPAXMXQTLMCOW-DPGBPLFASA-N
XLogP-2.31
TPSA277.55 Ų
H-Bond Donors11
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500733.81
LogP ≤ 5-2.31
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1016

Analyze 2-[(3S,6S)-6-[2-[(3S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[2-[(3S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]butan-2-yloxy]oxan-3-yl]pentan-2-yloxy]-3,4,5-trihydroxyoxan-2-yl]-N-phenylacetamide with MolForge

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Related Compounds

2-[(2R,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]-N-phenylacetamide
CID 163094034
2-[(3S,4S,6S)-6-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3S,4R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]-N-[(dimethylamino)methyl]acetamide
CID 67796882
3-[4-[[2-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]phenyl]propanoic acid
CID 102015544
N-cyclohexyl-2-[(3S,4S,6S)-6-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3S,4R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]acetamide
CID 140582533
3-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl]oxy-2,2-dimethyl-3-oxopropanoic acid
CID 163060604
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(2-methyl-2-phenylpropoxy)oxane-3,4,5-triol
CID 172863653
(2R,3S,4R)-2-(hydroxymethyl)-5-trityloxyoxolane-3,4-diol
CID 54540379
2-methyl-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]propanedioic acid
CID 123639446
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-(2,2,2-triphenylethoxy)oxane-3,4,5-triol
CID 174562142
2-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-N-methylacetamide
CID 134517729
acetic acid;(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
CID 162312820
acetic acid;2-(hydroxymethyl)-6-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
CID 21287822

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,6S)-6-[2-[(3S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[2-[(3S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]butan-2-yloxy]oxan-3-yl]pentan-2-yloxy]-3,4,5-trihydroxyoxan-2-yl]-N-phenylacetamide?
The IUPAC name of 2-[(3S,6S)-6-[2-[(3S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[2-[(3S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]butan-2-yloxy]oxan-3-yl]pentan-2-yloxy]-3,4,5-trihydroxyoxan-2-yl]-N-phenylacetamide (CID 67812680) is 2-[(3S,6S)-6-[2-[(3S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[2-[(3S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]butan-2-yloxy]oxan-3-yl]pentan-2-yloxy]-3,4,5-trihydroxyoxan-2-yl]-N-phenylacetamide.
What is the SMILES notation for 2-[(3S,6S)-6-[2-[(3S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[2-[(3S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]butan-2-yloxy]oxan-3-yl]pentan-2-yloxy]-3,4,5-trihydroxyoxan-2-yl]-N-phenylacetamide?
The canonical SMILES for 2-[(3S,6S)-6-[2-[(3S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[2-[(3S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]butan-2-yloxy]oxan-3-yl]pentan-2-yloxy]-3,4,5-trihydroxyoxan-2-yl]-N-phenylacetamide is CCCC(C)(O[C@@H]1OC(CC(=O)Nc2ccccc2)[C@@H](O)C(O)C1O)[C@@H]1C(CO)O[C@@H](OC(C)(CC)[C@@H]2C(CO)O[C@@H](O)C(O)C2O)C(O)C1O.
What is the InChIKey of 2-[(3S,6S)-6-[2-[(3S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[2-[(3S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]butan-2-yloxy]oxan-3-yl]pentan-2-yloxy]-3,4,5-trihydroxyoxan-2-yl]-N-phenylacetamide?
The InChIKey is RFPAXMXQTLMCOW-DPGBPLFASA-N. The full InChI is InChI=1S/C34H55NO16/c1-5-12-34(4,51-32-29(45)26(42)23(39)17(48-32)13-20(38)35-16-10-8-7-9-11-16)22-19(15-37)49-31(28(44)25(22)41)50-33(3,6-2)21-18(14-36)47-30(46)27(43)24(21)40/h7-11,17-19,21-32,36-37,39-46H,5-6,12-15H2,1-4H3,(H,35,38)/t17?,18?,19?,21-,22-,23-,24?,25?,26?,27?,28?,29?,30-,31+,32+,33?,34?/m1/s1.
What are the key properties of 2-[(3S,6S)-6-[2-[(3S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[2-[(3S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]butan-2-yloxy]oxan-3-yl]pentan-2-yloxy]-3,4,5-trihydroxyoxan-2-yl]-N-phenylacetamide?
2-[(3S,6S)-6-[2-[(3S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[2-[(3S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]butan-2-yloxy]oxan-3-yl]pentan-2-yloxy]-3,4,5-trihydroxyoxan-2-yl]-N-phenylacetamide has a molecular weight of 733.81 g/mol, XLogP of -2.31, 14 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,6S)-6-[2-[(3S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[2-[(3S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]butan-2-yloxy]oxan-3-yl]pentan-2-yloxy]-3,4,5-trihydroxyoxan-2-yl]-N-phenylacetamide is sourced from PubChem (CID 67812680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).