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

C25H31NO6 — CID 57186427

IUPACN-[(2S,3S,4R,5R,6R)-4,5-dihydroxy-6-(1-hydroxy-2-phenylethyl)-2-phenylmethoxy-4-prop-2-enyloxan-3-yl]acetamide
SMILESC=CC[C@]1(O)[C@H](O)[C@@H](C(O)Cc2ccccc2)O[C@H](OCc2ccccc2)[C@H]1NC(C)=O
InChIInChI=1S/C25H31NO6/c1-3-14-25(30)22(26-17(2)27)24(31-16-19-12-8-5-9-13-19)32-21(23(25)29)20(28)15-18-10-6-4-7-11-18/h3-13,20-24,28-30H,1,14-16H2,2H3,(H,26,27)/t20?,21-,22-,23-,24+,25-/m1/s1
InChIKeyZKCMRGATQNWPDZ-UEMMRPAESA-N
MW441.52 g/mol
LogP1.70
Rot. Bonds9

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

N-[(2S,3S,4R,5R,6R)-4,5-dihydroxy-6-(1-hydroxy-2-phenylethyl)-2-phenylmethoxy-4-prop-2-enyloxan-3-yl]acetamide (PubChem CID 57186427) has the molecular formula C25H31NO6 and a molecular weight of 441.52 g/mol. Its IUPAC name is N-[(2S,3S,4R,5R,6R)-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)-4,5-dihydroxy-6-(1-hydroxy-2-phenylethyl)-2-phenylmethoxy-4-prop-2-enyloxan-3-yl]acetamide
PubChem CID57186427
Molecular FormulaC25H31NO6
Molecular Weight441.52 g/mol
Exact Mass441.22
IUPAC NameN-[(2S,3S,4R,5R,6R)-4,5-dihydroxy-6-(1-hydroxy-2-phenylethyl)-2-phenylmethoxy-4-prop-2-enyloxan-3-yl]acetamide
SMILESC=CC[C@]1(O)[C@H](O)[C@@H](C(O)Cc2ccccc2)O[C@H](OCc2ccccc2)[C@H]1NC(C)=O
InChIInChI=1S/C25H31NO6/c1-3-14-25(30)22(26-17(2)27)24(31-16-19-12-8-5-9-13-19)32-21(23(25)29)20(28)15-18-10-6-4-7-11-18/h3-13,20-24,28-30H,1,14-16H2,2H3,(H,26,27)/t20?,21-,22-,23-,24+,25-/m1/s1
InChIKeyZKCMRGATQNWPDZ-UEMMRPAESA-N
XLogP1.70
TPSA108.25 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.52
LogP ≤ 51.70
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)-5-benzyl-4,5-dihydroxy-6-(1-hydroxy-2-phenylethyl)-2-phenylmethoxy-4-prop-2-enyloxan-3-yl]acetamide
CID 66878408
N-[(2S,3R,5S)-5-[(1R)-1-hydroxypropyl]-4-methyl-2-phenylmethoxyoxolan-3-yl]acetamide
CID 164957681
(2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-phenylmethoxypropyl]-4-hydroxy-2-prop-2-enyloxane-2-carboxylic acid
CID 53309739
N-[(2S,3R,4S,5R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl]acetamide
CID 54246589
N-[(2R,3S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]acetamide
CID 11888392
N-[(4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]acetamide
CID 172641817
N-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]acetamide
CID 6540868
N-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]acetamide
CID 11870400
N-[(2S,3R,4R,5R,6S)-5-hydroxy-6-methyl-2,4-bis(phenylmethoxy)oxan-3-yl]acetamide
CID 52912718
N-[(2S,3S,4R,5S,6R)-2,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-4-prop-2-enoxyoxan-3-yl]acetamide
CID 66860325
(3R,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-phenylmethoxyoxane-2-carboxylic acid
CID 23820291
5-acetamido-4,6-dihydroxy-3-phenylmethoxyoxane-2-carboxylic acid
CID 162992516

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,4R,5R,6R)-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)-4,5-dihydroxy-6-(1-hydroxy-2-phenylethyl)-2-phenylmethoxy-4-prop-2-enyloxan-3-yl]acetamide (CID 57186427) is N-[(2S,3S,4R,5R,6R)-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)-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)-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](O)[C@@H](C(O)Cc2ccccc2)O[C@H](OCc2ccccc2)[C@H]1NC(C)=O.
What is the InChIKey of N-[(2S,3S,4R,5R,6R)-4,5-dihydroxy-6-(1-hydroxy-2-phenylethyl)-2-phenylmethoxy-4-prop-2-enyloxan-3-yl]acetamide?
The InChIKey is ZKCMRGATQNWPDZ-UEMMRPAESA-N. The full InChI is InChI=1S/C25H31NO6/c1-3-14-25(30)22(26-17(2)27)24(31-16-19-12-8-5-9-13-19)32-21(23(25)29)20(28)15-18-10-6-4-7-11-18/h3-13,20-24,28-30H,1,14-16H2,2H3,(H,26,27)/t20?,21-,22-,23-,24+,25-/m1/s1.
What are the key properties of N-[(2S,3S,4R,5R,6R)-4,5-dihydroxy-6-(1-hydroxy-2-phenylethyl)-2-phenylmethoxy-4-prop-2-enyloxan-3-yl]acetamide?
N-[(2S,3S,4R,5R,6R)-4,5-dihydroxy-6-(1-hydroxy-2-phenylethyl)-2-phenylmethoxy-4-prop-2-enyloxan-3-yl]acetamide has a molecular weight of 441.52 g/mol, XLogP of 1.70, 9 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)-4,5-dihydroxy-6-(1-hydroxy-2-phenylethyl)-2-phenylmethoxy-4-prop-2-enyloxan-3-yl]acetamide is sourced from PubChem (CID 57186427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).