N-[(3S,4S,5R,6S)-6-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]acetamide

C22H26ClNO6 — CID 143209504

IUPACN-[(3S,4S,5R,6S)-6-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]acetamide
SMILESCOc1ccc(Cc2cc([C@@H]3OC(CO)[C@@H](NC(C)=O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIInChI=1S/C22H26ClNO6/c1-12(26)24-19-18(11-25)30-22(21(28)20(19)27)14-5-8-17(23)15(10-14)9-13-3-6-16(29-2)7-4-13/h3-8,10,18-22,25,27-28H,9,11H2,1-2H3,(H,24,26)/t18?,19-,20+,21-,22+/m1/s1
InChIKeyJOBOTNYCIQKWKE-DSBNJHONSA-N
MW435.90 g/mol
LogP1.60
Rot. Bonds6

About N-[(3S,4S,5R,6S)-6-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]acetamide

N-[(3S,4S,5R,6S)-6-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]acetamide (PubChem CID 143209504) has the molecular formula C22H26ClNO6 and a molecular weight of 435.90 g/mol. Its IUPAC name is N-[(3S,4S,5R,6S)-6-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3S,4S,5R,6S)-6-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]acetamide
PubChem CID143209504
Molecular FormulaC22H26ClNO6
Molecular Weight435.90 g/mol
Exact Mass435.14
IUPAC NameN-[(3S,4S,5R,6S)-6-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]acetamide
SMILESCOc1ccc(Cc2cc([C@@H]3OC(CO)[C@@H](NC(C)=O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIInChI=1S/C22H26ClNO6/c1-12(26)24-19-18(11-25)30-22(21(28)20(19)27)14-5-8-17(23)15(10-14)9-13-3-6-16(29-2)7-4-13/h3-8,10,18-22,25,27-28H,9,11H2,1-2H3,(H,24,26)/t18?,19-,20+,21-,22+/m1/s1
InChIKeyJOBOTNYCIQKWKE-DSBNJHONSA-N
XLogP1.60
TPSA108.25 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.90
LogP ≤ 51.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(4-methoxybenzenecarboximidoyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 89304864
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-6-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-2-ethyloxan-3-yl] acetate;[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-6-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-2-ethyloxan-3-yl] acetate
CID 158714911
2-[4-chloro-3-[[4-[1-(methoxyamino)-2-methylpropyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 123452699
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-6-(1-hydroxyethyl)oxane-3,4,5-triol
CID 58587549
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol
CID 124643535
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-(18F)fluoro-6-(hydroxymethyl)oxane-3,4-diol
CID 71491052
1-[3-[[4-[[2-chloro-5-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenoxy]methyl]azetidin-1-yl]ethanone
CID 131968301
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(1R,2S)-2-methoxycyclopentyl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71206755
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[2-(4-fluorophenoxy)ethoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 86581271
(3R,5S)-2-[4-chloro-3-[(4-fluorophenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 174314453
(3R,4R,5S,6R)-2-[3-[[4-(3-bicyclo[3.1.0]hexanyloxy)phenyl]methyl]-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71498872
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2R)-propane-1,2-diol
CID 25032237

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S,5R,6S)-6-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]acetamide?
The IUPAC name of N-[(3S,4S,5R,6S)-6-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]acetamide (CID 143209504) is N-[(3S,4S,5R,6S)-6-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]acetamide.
What is the SMILES notation for N-[(3S,4S,5R,6S)-6-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]acetamide?
The canonical SMILES for N-[(3S,4S,5R,6S)-6-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]acetamide is COc1ccc(Cc2cc([C@@H]3OC(CO)[C@@H](NC(C)=O)[C@H](O)[C@H]3O)ccc2Cl)cc1.
What is the InChIKey of N-[(3S,4S,5R,6S)-6-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]acetamide?
The InChIKey is JOBOTNYCIQKWKE-DSBNJHONSA-N. The full InChI is InChI=1S/C22H26ClNO6/c1-12(26)24-19-18(11-25)30-22(21(28)20(19)27)14-5-8-17(23)15(10-14)9-13-3-6-16(29-2)7-4-13/h3-8,10,18-22,25,27-28H,9,11H2,1-2H3,(H,24,26)/t18?,19-,20+,21-,22+/m1/s1.
What are the key properties of N-[(3S,4S,5R,6S)-6-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]acetamide?
N-[(3S,4S,5R,6S)-6-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]acetamide has a molecular weight of 435.90 g/mol, XLogP of 1.60, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S,5R,6S)-6-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]acetamide is sourced from PubChem (CID 143209504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).