2-[(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-3,5-bis(carboxymethyl)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-[[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-oxooxan-2-yl]methoxy]oxan-4-yl]acetic acid

C41H47ClO19 — CID 175024957

IUPAC2-[(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-3,5-bis(carboxymethyl)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-[[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-oxooxan-2-yl]methoxy]oxan-4-yl]acetic acid
SMILESCCOc1ccc(Cc2cc([C@@]3(OC[C@H]4OC(=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]4OC(C)=O)O[C@@H](COC(C)=O)[C@H](CC(=O)O)[C@H](CC(=O)O)[C@H]3CC(=O)O)ccc2Cl)cc1
InChIInChI=1S/C41H47ClO19/c1-6-54-27-10-7-24(8-11-27)13-25-14-26(9-12-31(25)42)41(56-19-33-37(57-21(3)44)38(58-22(4)45)39(40(53)60-33)59-23(5)46)30(17-36(51)52)28(15-34(47)48)29(16-35(49)50)32(61-41)18-55-20(2)43/h7-12,14,28-30,32-33,37-39H,6,13,15-19H2,1-5H3,(H,47,48)(H,49,50)(H,51,52)/t28-,29+,30+,32-,33+,37+,38-,39+,41+/m0/s1
InChIKeyYVCIXLGYSBOUOG-WGOMUYQJSA-N
MW879.26 g/mol
LogP3.45
Rot. Bonds19

About 2-[(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-3,5-bis(carboxymethyl)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-[[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-oxooxan-2-yl]methoxy]oxan-4-yl]acetic acid

2-[(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-3,5-bis(carboxymethyl)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-[[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-oxooxan-2-yl]methoxy]oxan-4-yl]acetic acid (PubChem CID 175024957) has the molecular formula C41H47ClO19 and a molecular weight of 879.26 g/mol. Its IUPAC name is 2-[(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-3,5-bis(carboxymethyl)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-[[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-oxooxan-2-yl]methoxy]oxan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-3,5-bis(carboxymethyl)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-[[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-oxooxan-2-yl]methoxy]oxan-4-yl]acetic acid
PubChem CID175024957
Molecular FormulaC41H47ClO19
Molecular Weight879.26 g/mol
Exact Mass878.24
IUPAC Name2-[(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-3,5-bis(carboxymethyl)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-[[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-oxooxan-2-yl]methoxy]oxan-4-yl]acetic acid
SMILESCCOc1ccc(Cc2cc([C@@]3(OC[C@H]4OC(=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]4OC(C)=O)O[C@@H](COC(C)=O)[C@H](CC(=O)O)[C@H](CC(=O)O)[C@H]3CC(=O)O)ccc2Cl)cc1
InChIInChI=1S/C41H47ClO19/c1-6-54-27-10-7-24(8-11-27)13-25-14-26(9-12-31(25)42)41(56-19-33-37(57-21(3)44)38(58-22(4)45)39(40(53)60-33)59-23(5)46)30(17-36(51)52)28(15-34(47)48)29(16-35(49)50)32(61-41)18-55-20(2)43/h7-12,14,28-30,32-33,37-39H,6,13,15-19H2,1-5H3,(H,47,48)(H,49,50)(H,51,52)/t28-,29+,30+,32-,33+,37+,38-,39+,41+/m0/s1
InChIKeyYVCIXLGYSBOUOG-WGOMUYQJSA-N
XLogP3.45
TPSA271.09 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds19
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.26
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 2-[(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-3,5-bis(carboxymethyl)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-[[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-oxooxan-2-yl]methoxy]oxan-4-yl]acetic acid with MolForge

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Related Compounds

[(3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methoxyoxan-2-yl]methyl acetate
CID 145183268
[3,4,5-triacetyloxy-6-[3-chloro-4-[(4-ethoxyphenyl)methyl]phenyl]-6-prop-2-enoxyoxan-2-yl]methyl acetate
CID 126752177
[(2S,3S,4S,5R,6S)-5-acetyloxy-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4-dimethyloxan-2-yl]methyl acetate
CID 58340775
[(4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]oxan-2-yl]methyl acetate
CID 118356848
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]oxan-2-yl]methyl acetate
CID 10415783
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-chloro-3-[(4-cyclobutyloxyphenyl)methyl]phenyl]-6-hydroxyoxan-2-yl]methyl acetate
CID 140524198
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[[4-(oxan-4-yloxy)phenyl]methyl]phenyl]-6-hydroxyoxan-2-yl]methyl acetate
CID 67131587
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[[4-[1-(hydroxymethyl)cyclopropyl]phenyl]methyl]phenyl]oxan-2-yl]methyl acetate
CID 71142732
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[(4-cyclopentyloxyphenyl)methyl]phenyl]-6-hydroxyoxan-2-yl]methyl acetate
CID 67131388
[3,4,5-triacetyloxy-6-[4-chloro-3-(phenoxymethyl)phenyl]-6-methoxyoxan-2-yl]methyl acetate
CID 71117768
(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-methoxy-6-methyloxane-3,4,5-triol
CID 67891768
[(3R,4S,5R,6R)-3-acetyloxy-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethyl-2-methoxy-5-methyloxan-4-yl] acetate;(3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;oxolane
CID 160684470

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-3,5-bis(carboxymethyl)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-[[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-oxooxan-2-yl]methoxy]oxan-4-yl]acetic acid?
The IUPAC name of 2-[(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-3,5-bis(carboxymethyl)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-[[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-oxooxan-2-yl]methoxy]oxan-4-yl]acetic acid (CID 175024957) is 2-[(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-3,5-bis(carboxymethyl)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-[[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-oxooxan-2-yl]methoxy]oxan-4-yl]acetic acid.
What is the SMILES notation for 2-[(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-3,5-bis(carboxymethyl)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-[[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-oxooxan-2-yl]methoxy]oxan-4-yl]acetic acid?
The canonical SMILES for 2-[(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-3,5-bis(carboxymethyl)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-[[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-oxooxan-2-yl]methoxy]oxan-4-yl]acetic acid is CCOc1ccc(Cc2cc([C@@]3(OC[C@H]4OC(=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]4OC(C)=O)O[C@@H](COC(C)=O)[C@H](CC(=O)O)[C@H](CC(=O)O)[C@H]3CC(=O)O)ccc2Cl)cc1.
What is the InChIKey of 2-[(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-3,5-bis(carboxymethyl)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-[[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-oxooxan-2-yl]methoxy]oxan-4-yl]acetic acid?
The InChIKey is YVCIXLGYSBOUOG-WGOMUYQJSA-N. The full InChI is InChI=1S/C41H47ClO19/c1-6-54-27-10-7-24(8-11-27)13-25-14-26(9-12-31(25)42)41(56-19-33-37(57-21(3)44)38(58-22(4)45)39(40(53)60-33)59-23(5)46)30(17-36(51)52)28(15-34(47)48)29(16-35(49)50)32(61-41)18-55-20(2)43/h7-12,14,28-30,32-33,37-39H,6,13,15-19H2,1-5H3,(H,47,48)(H,49,50)(H,51,52)/t28-,29+,30+,32-,33+,37+,38-,39+,41+/m0/s1.
What are the key properties of 2-[(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-3,5-bis(carboxymethyl)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-[[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-oxooxan-2-yl]methoxy]oxan-4-yl]acetic acid?
2-[(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-3,5-bis(carboxymethyl)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-[[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-oxooxan-2-yl]methoxy]oxan-4-yl]acetic acid has a molecular weight of 879.26 g/mol, XLogP of 3.45, 19 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-3,5-bis(carboxymethyl)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-[[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-oxooxan-2-yl]methoxy]oxan-4-yl]acetic acid is sourced from PubChem (CID 175024957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).