[(2R,3R,4S,5S,6S)-4-acetyloxy-2,5-dihydroxy-6-[2-(methylamino)ethyl]oxan-3-yl] 4-[3-(2-hydroxyethyl)phenyl]-2-[(4-hydroxy-3-methoxyphenyl)methylidene]butanoate

C30H39NO10 — CID 162859902

IUPAC[(2R,3R,4S,5S,6S)-4-acetyloxy-2,5-dihydroxy-6-[2-(methylamino)ethyl]oxan-3-yl] 4-[3-(2-hydroxyethyl)phenyl]-2-[(4-hydroxy-3-methoxyphenyl)methylidene]butanoate
SMILESCNCC[C@@H]1O[C@@H](O)[C@H](OC(=O)C(=Cc2ccc(O)c(OC)c2)CCc2cccc(CCO)c2)[C@@H](OC(C)=O)[C@H]1O
InChIInChI=1S/C30H39NO10/c1-18(33)39-27-26(35)24(11-13-31-2)40-30(37)28(27)41-29(36)22(16-21-8-10-23(34)25(17-21)38-3)9-7-19-5-4-6-20(15-19)12-14-32/h4-6,8,10,15-17,24,26-28,30-32,34-35,37H,7,9,11-14H2,1-3H3/t24-,26-,27-,28+,30+/m0/s1
InChIKeyYMTUMHHQUWOKJM-MDQYPOFQSA-N
MW573.64 g/mol
LogP1.48
Rot. Bonds13

About [(2R,3R,4S,5S,6S)-4-acetyloxy-2,5-dihydroxy-6-[2-(methylamino)ethyl]oxan-3-yl] 4-[3-(2-hydroxyethyl)phenyl]-2-[(4-hydroxy-3-methoxyphenyl)methylidene]butanoate

[(2R,3R,4S,5S,6S)-4-acetyloxy-2,5-dihydroxy-6-[2-(methylamino)ethyl]oxan-3-yl] 4-[3-(2-hydroxyethyl)phenyl]-2-[(4-hydroxy-3-methoxyphenyl)methylidene]butanoate (PubChem CID 162859902) has the molecular formula C30H39NO10 and a molecular weight of 573.64 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6S)-4-acetyloxy-2,5-dihydroxy-6-[2-(methylamino)ethyl]oxan-3-yl] 4-[3-(2-hydroxyethyl)phenyl]-2-[(4-hydroxy-3-methoxyphenyl)methylidene]butanoate.

Molecular Properties

Compound Name[(2R,3R,4S,5S,6S)-4-acetyloxy-2,5-dihydroxy-6-[2-(methylamino)ethyl]oxan-3-yl] 4-[3-(2-hydroxyethyl)phenyl]-2-[(4-hydroxy-3-methoxyphenyl)methylidene]butanoate
PubChem CID162859902
Molecular FormulaC30H39NO10
Molecular Weight573.64 g/mol
Exact Mass573.26
IUPAC Name[(2R,3R,4S,5S,6S)-4-acetyloxy-2,5-dihydroxy-6-[2-(methylamino)ethyl]oxan-3-yl] 4-[3-(2-hydroxyethyl)phenyl]-2-[(4-hydroxy-3-methoxyphenyl)methylidene]butanoate
SMILESCNCC[C@@H]1O[C@@H](O)[C@H](OC(=O)C(=Cc2ccc(O)c(OC)c2)CCc2cccc(CCO)c2)[C@@H](OC(C)=O)[C@H]1O
InChIInChI=1S/C30H39NO10/c1-18(33)39-27-26(35)24(11-13-31-2)40-30(37)28(27)41-29(36)22(16-21-8-10-23(34)25(17-21)38-3)9-7-19-5-4-6-20(15-19)12-14-32/h4-6,8,10,15-17,24,26-28,30-32,34-35,37H,7,9,11-14H2,1-3H3/t24-,26-,27-,28+,30+/m0/s1
InChIKeyYMTUMHHQUWOKJM-MDQYPOFQSA-N
XLogP1.48
TPSA164.01 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.64
LogP ≤ 51.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4R,5S,6R)-4-acetyloxy-2,5-dihydroxy-6-methyloxan-3-yl] 2-benzyl-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 162831554
[2,5-dihydroxy-3-[2-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-phenylbutanoyl]oxy-6-methyloxan-4-yl] heptanoate
CID 162824736
(3-acetyloxy-1,4-dihydroxy-9-oxabicyclo[3.3.1]non-7-en-2-yl) 2-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-phenylbutanoate
CID 163088271
[(1S,5R,6R,7R,8S)-7-acetyloxy-5,8-dihydroxy-9-oxa-3-azabicyclo[3.3.1]nonan-6-yl] (2E,4R)-6-hydroxy-4-[3-(2-hydroxyethyl)phenyl]-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hexanoate
CID 162993832
2-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-phenylbutanoic acid
CID 90970881
[(3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 25245871
[(2R,3R,4R,5S,6S)-4-acetyloxy-6-cyclopentyl-2,5-dihydroxyoxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 162887714
[(1R,5R,6S,7R,8S)-7-acetyloxy-5,8-dihydroxy-9-oxa-3-azabicyclo[3.3.1]nonan-6-yl] 2-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-methylpentanoate
CID 163060876
(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]prop-2-enamide
CID 175751468
[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)oxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 127243311
(E)-1-(4-hydroxy-3-methoxyphenyl)-5-phenylpent-1-en-3-one
CID 11550934
1-(4-hydroxy-3-methoxyphenyl)-5-phenylpent-1-en-3-one
CID 54335344

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6S)-4-acetyloxy-2,5-dihydroxy-6-[2-(methylamino)ethyl]oxan-3-yl] 4-[3-(2-hydroxyethyl)phenyl]-2-[(4-hydroxy-3-methoxyphenyl)methylidene]butanoate?
The IUPAC name of [(2R,3R,4S,5S,6S)-4-acetyloxy-2,5-dihydroxy-6-[2-(methylamino)ethyl]oxan-3-yl] 4-[3-(2-hydroxyethyl)phenyl]-2-[(4-hydroxy-3-methoxyphenyl)methylidene]butanoate (CID 162859902) is [(2R,3R,4S,5S,6S)-4-acetyloxy-2,5-dihydroxy-6-[2-(methylamino)ethyl]oxan-3-yl] 4-[3-(2-hydroxyethyl)phenyl]-2-[(4-hydroxy-3-methoxyphenyl)methylidene]butanoate.
What is the SMILES notation for [(2R,3R,4S,5S,6S)-4-acetyloxy-2,5-dihydroxy-6-[2-(methylamino)ethyl]oxan-3-yl] 4-[3-(2-hydroxyethyl)phenyl]-2-[(4-hydroxy-3-methoxyphenyl)methylidene]butanoate?
The canonical SMILES for [(2R,3R,4S,5S,6S)-4-acetyloxy-2,5-dihydroxy-6-[2-(methylamino)ethyl]oxan-3-yl] 4-[3-(2-hydroxyethyl)phenyl]-2-[(4-hydroxy-3-methoxyphenyl)methylidene]butanoate is CNCC[C@@H]1O[C@@H](O)[C@H](OC(=O)C(=Cc2ccc(O)c(OC)c2)CCc2cccc(CCO)c2)[C@@H](OC(C)=O)[C@H]1O.
What is the InChIKey of [(2R,3R,4S,5S,6S)-4-acetyloxy-2,5-dihydroxy-6-[2-(methylamino)ethyl]oxan-3-yl] 4-[3-(2-hydroxyethyl)phenyl]-2-[(4-hydroxy-3-methoxyphenyl)methylidene]butanoate?
The InChIKey is YMTUMHHQUWOKJM-MDQYPOFQSA-N. The full InChI is InChI=1S/C30H39NO10/c1-18(33)39-27-26(35)24(11-13-31-2)40-30(37)28(27)41-29(36)22(16-21-8-10-23(34)25(17-21)38-3)9-7-19-5-4-6-20(15-19)12-14-32/h4-6,8,10,15-17,24,26-28,30-32,34-35,37H,7,9,11-14H2,1-3H3/t24-,26-,27-,28+,30+/m0/s1.
What are the key properties of [(2R,3R,4S,5S,6S)-4-acetyloxy-2,5-dihydroxy-6-[2-(methylamino)ethyl]oxan-3-yl] 4-[3-(2-hydroxyethyl)phenyl]-2-[(4-hydroxy-3-methoxyphenyl)methylidene]butanoate?
[(2R,3R,4S,5S,6S)-4-acetyloxy-2,5-dihydroxy-6-[2-(methylamino)ethyl]oxan-3-yl] 4-[3-(2-hydroxyethyl)phenyl]-2-[(4-hydroxy-3-methoxyphenyl)methylidene]butanoate has a molecular weight of 573.64 g/mol, XLogP of 1.48, 13 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S,6S)-4-acetyloxy-2,5-dihydroxy-6-[2-(methylamino)ethyl]oxan-3-yl] 4-[3-(2-hydroxyethyl)phenyl]-2-[(4-hydroxy-3-methoxyphenyl)methylidene]butanoate is sourced from PubChem (CID 162859902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).