N-[(2S,3S,4R,5R,6R)-5-benzyl-4,5-dihydroxy-6-(1-hydroxy-2-phenylethyl)-2-phenylmethoxy-4-prop-2-enyloxan-3-yl]acetamide

C32H37NO6 — CID 66878408

IUPACN-[(2S,3S,4R,5R,6R)-5-benzyl-4,5-dihydroxy-6-(1-hydroxy-2-phenylethyl)-2-phenylmethoxy-4-prop-2-enyloxan-3-yl]acetamide
SMILESC=CC[C@@]1(O)[C@H](NC(C)=O)[C@@H](OCc2ccccc2)O[C@H](C(O)Cc2ccccc2)[C@]1(O)Cc1ccccc1
InChIInChI=1S/C32H37NO6/c1-3-19-31(36)28(33-23(2)34)30(38-22-26-17-11-6-12-18-26)39-29(27(35)20-24-13-7-4-8-14-24)32(31,37)21-25-15-9-5-10-16-25/h3-18,27-30,35-37H,1,19-22H2,2H3,(H,33,34)/t27?,28-,29-,30+,31-,32-/m1/s1
InChIKeyCEZREDSDHXDAQI-UTGUTDEPSA-N
MW531.65 g/mol
LogP3.32
Rot. Bonds11

About N-[(2S,3S,4R,5R,6R)-5-benzyl-4,5-dihydroxy-6-(1-hydroxy-2-phenylethyl)-2-phenylmethoxy-4-prop-2-enyloxan-3-yl]acetamide

N-[(2S,3S,4R,5R,6R)-5-benzyl-4,5-dihydroxy-6-(1-hydroxy-2-phenylethyl)-2-phenylmethoxy-4-prop-2-enyloxan-3-yl]acetamide (PubChem CID 66878408) has the molecular formula C32H37NO6 and a molecular weight of 531.65 g/mol. Its IUPAC name is N-[(2S,3S,4R,5R,6R)-5-benzyl-4,5-dihydroxy-6-(1-hydroxy-2-phenylethyl)-2-phenylmethoxy-4-prop-2-enyloxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3S,4R,5R,6R)-5-benzyl-4,5-dihydroxy-6-(1-hydroxy-2-phenylethyl)-2-phenylmethoxy-4-prop-2-enyloxan-3-yl]acetamide
PubChem CID66878408
Molecular FormulaC32H37NO6
Molecular Weight531.65 g/mol
Exact Mass531.26
IUPAC NameN-[(2S,3S,4R,5R,6R)-5-benzyl-4,5-dihydroxy-6-(1-hydroxy-2-phenylethyl)-2-phenylmethoxy-4-prop-2-enyloxan-3-yl]acetamide
SMILESC=CC[C@@]1(O)[C@H](NC(C)=O)[C@@H](OCc2ccccc2)O[C@H](C(O)Cc2ccccc2)[C@]1(O)Cc1ccccc1
InChIInChI=1S/C32H37NO6/c1-3-19-31(36)28(33-23(2)34)30(38-22-26-17-11-6-12-18-26)39-29(27(35)20-24-13-7-4-8-14-24)32(31,37)21-25-15-9-5-10-16-25/h3-18,27-30,35-37H,1,19-22H2,2H3,(H,33,34)/t27?,28-,29-,30+,31-,32-/m1/s1
InChIKeyCEZREDSDHXDAQI-UTGUTDEPSA-N
XLogP3.32
TPSA108.25 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.65
LogP ≤ 53.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S,3S,4R,5R,6R)-4,5-dihydroxy-6-(1-hydroxy-2-phenylethyl)-2-phenylmethoxy-4-prop-2-enyloxan-3-yl]acetamide
CID 57186427
[(3R)-1-[[(2R,3R,4R,5S,6R)-4-benzyl-5-bis(phenylmethoxy)phosphoryl-2-[[(2R,3R,4R,5S,6S)-3,4-dibenzyl-3,4-dihydroxy-5-[[(3R)-3-phenylmethoxytetradecanoyl]amino]-6-prop-2-enoxyoxan-2-yl]-hydroxymethyl]-4,5-dihydroxy-6-(1-hydroxy-2-phenylethyl)oxan-3-yl]amino]-1-oxotetradecan-3-yl] dodecanoate
CID 87582708
N-[(2S,3R,5S)-5-[(1R)-1-hydroxypropyl]-4-methyl-2-phenylmethoxyoxolan-3-yl]acetamide
CID 164957681
(2S,3R,4S,5S,6R)-3,4-dibenzyl-6-(1-hydroxy-2-phenylethyl)-2-methoxyoxane-3,4,5-triol
CID 68849451
N-[(2S,3S,4R,5S,6R)-2,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-4-prop-2-enoxyoxan-3-yl]acetamide
CID 66860325
[(2S,3R,4S,5R,6R)-6-acetyloxy-4,5-dibenzyl-4,5-dihydroxy-2-(1-hydroxy-2-phenylethyl)oxan-3-yl]methyl acetate
CID 67854114
(3R,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-phenylmethoxyoxane-2-carboxylic acid
CID 23820291
[(2R,3R,4S,5S,6R)-6-ethenyl-3,4,5-tris(phenylmethoxy)oxan-2-yl] acetate
CID 101254952
methyl (2S)-2-hydroxy-2-[(2S,4S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl]acetate
CID 91158984
methyl (2S)-2-hydroxy-2-[(2S,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl]acetate
CID 146028647
methyl (2S)-2-hydroxy-2-[(2S,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl]acetate
CID 59531307
N-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-amino-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-phenylmethoxy-6-(phenylmethoxymethyl)-4-prop-2-enoxyoxan-3-yl]acetamide
CID 11104904

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,4R,5R,6R)-5-benzyl-4,5-dihydroxy-6-(1-hydroxy-2-phenylethyl)-2-phenylmethoxy-4-prop-2-enyloxan-3-yl]acetamide?
The IUPAC name of N-[(2S,3S,4R,5R,6R)-5-benzyl-4,5-dihydroxy-6-(1-hydroxy-2-phenylethyl)-2-phenylmethoxy-4-prop-2-enyloxan-3-yl]acetamide (CID 66878408) is N-[(2S,3S,4R,5R,6R)-5-benzyl-4,5-dihydroxy-6-(1-hydroxy-2-phenylethyl)-2-phenylmethoxy-4-prop-2-enyloxan-3-yl]acetamide.
What is the SMILES notation for N-[(2S,3S,4R,5R,6R)-5-benzyl-4,5-dihydroxy-6-(1-hydroxy-2-phenylethyl)-2-phenylmethoxy-4-prop-2-enyloxan-3-yl]acetamide?
The canonical SMILES for N-[(2S,3S,4R,5R,6R)-5-benzyl-4,5-dihydroxy-6-(1-hydroxy-2-phenylethyl)-2-phenylmethoxy-4-prop-2-enyloxan-3-yl]acetamide is C=CC[C@@]1(O)[C@H](NC(C)=O)[C@@H](OCc2ccccc2)O[C@H](C(O)Cc2ccccc2)[C@]1(O)Cc1ccccc1.
What is the InChIKey of N-[(2S,3S,4R,5R,6R)-5-benzyl-4,5-dihydroxy-6-(1-hydroxy-2-phenylethyl)-2-phenylmethoxy-4-prop-2-enyloxan-3-yl]acetamide?
The InChIKey is CEZREDSDHXDAQI-UTGUTDEPSA-N. The full InChI is InChI=1S/C32H37NO6/c1-3-19-31(36)28(33-23(2)34)30(38-22-26-17-11-6-12-18-26)39-29(27(35)20-24-13-7-4-8-14-24)32(31,37)21-25-15-9-5-10-16-25/h3-18,27-30,35-37H,1,19-22H2,2H3,(H,33,34)/t27?,28-,29-,30+,31-,32-/m1/s1.
What are the key properties of N-[(2S,3S,4R,5R,6R)-5-benzyl-4,5-dihydroxy-6-(1-hydroxy-2-phenylethyl)-2-phenylmethoxy-4-prop-2-enyloxan-3-yl]acetamide?
N-[(2S,3S,4R,5R,6R)-5-benzyl-4,5-dihydroxy-6-(1-hydroxy-2-phenylethyl)-2-phenylmethoxy-4-prop-2-enyloxan-3-yl]acetamide has a molecular weight of 531.65 g/mol, XLogP of 3.32, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S,4R,5R,6R)-5-benzyl-4,5-dihydroxy-6-(1-hydroxy-2-phenylethyl)-2-phenylmethoxy-4-prop-2-enyloxan-3-yl]acetamide is sourced from PubChem (CID 66878408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).