[6-[2-[3-[4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]anilino]-2-sulfanylideneethyl]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate

C48H52N2O13S2 — CID 3505662

IUPAC[6-[2-[3-[4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]anilino]-2-sulfanylideneethyl]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
SMILESCC(=O)Nc1ccc(SCC2OC(c3cccc(NC(=S)CC4OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C4OC(C)=O)c3)OC(c3ccc(CO)cc3)C2c2ccccc2)cc1
InChIInChI=1S/C48H52N2O13S2/c1-27(52)49-36-18-20-38(21-19-36)65-26-41-43(33-10-7-6-8-11-33)44(34-16-14-32(24-51)15-17-34)63-48(62-41)35-12-9-13-37(22-35)50-42(64)23-39-45(58-29(3)54)47(60-31(5)56)46(59-30(4)55)40(61-39)25-57-28(2)53/h6-22,39-41,43-48,51H,23-26H2,1-5H3,(H,49,52)(H,50,64)
InChIKeyNCRPDIQGHOWBTI-UHFFFAOYSA-N
MW929.08 g/mol
LogP7.12
Rot. Bonds16

About [6-[2-[3-[4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]anilino]-2-sulfanylideneethyl]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate

[6-[2-[3-[4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]anilino]-2-sulfanylideneethyl]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate (PubChem CID 3505662) has the molecular formula C48H52N2O13S2 and a molecular weight of 929.08 g/mol. Its IUPAC name is [6-[2-[3-[4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]anilino]-2-sulfanylideneethyl]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[6-[2-[3-[4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]anilino]-2-sulfanylideneethyl]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
PubChem CID3505662
Molecular FormulaC48H52N2O13S2
Molecular Weight929.08 g/mol
Exact Mass928.29
IUPAC Name[6-[2-[3-[4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]anilino]-2-sulfanylideneethyl]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
SMILESCC(=O)Nc1ccc(SCC2OC(c3cccc(NC(=S)CC4OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C4OC(C)=O)c3)OC(c3ccc(CO)cc3)C2c2ccccc2)cc1
InChIInChI=1S/C48H52N2O13S2/c1-27(52)49-36-18-20-38(21-19-36)65-26-41-43(33-10-7-6-8-11-33)44(34-16-14-32(24-51)15-17-34)63-48(62-41)35-12-9-13-37(22-35)50-42(64)23-39-45(58-29(3)54)47(60-31(5)56)46(59-30(4)55)40(61-39)25-57-28(2)53/h6-22,39-41,43-48,51H,23-26H2,1-5H3,(H,49,52)(H,50,64)
InChIKeyNCRPDIQGHOWBTI-UHFFFAOYSA-N
XLogP7.12
TPSA194.25 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500929.08
LogP ≤ 57.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [6-[2-[3-[4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]anilino]-2-sulfanylideneethyl]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3,4,5-triacetyloxy-6-[2-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-5-phenyl-1,3-dioxan-2-yl]anilino]-2-sulfanylideneethyl]oxan-2-yl]methyl acetate
CID 4180550
[3,4,5-triacetyloxy-6-[2-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-2-sulfanylideneethyl]oxan-2-yl]methyl acetate
CID 3668946
N-[4-[[2-[3-(ethylcarbamoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide
CID 3333888
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[2-[3-[(4S,5S,6R)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]anilino]-2-sulfanylideneethyl]oxan-2-yl]methyl acetate
CID 6681344
[3,4,5-triacetyloxy-6-[2-[3-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]anilino]-2-sulfanylideneethyl]oxan-2-yl]methyl acetate
CID 5098263
4-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[[[2-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]ethanethioyl]amino]methyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 4517526
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[2-[3-[(4S,5R,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]anilino]-2-sulfanylideneethyl]oxan-2-yl]methyl acetate
CID 6680541
[3,4,5-triacetyloxy-6-[2-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[(1-hydroxy-1-phenylpropan-2-yl)-methylamino]methyl]-1,3-dioxan-2-yl]anilino]-2-sulfanylideneethyl]oxan-2-yl]methyl acetate
CID 4624527
[3,4,5-triacetyloxy-6-[2-[3-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-2-sulfanylideneethyl]oxan-2-yl]methyl acetate
CID 5070217
N-[4-[[(2R,4R,5S,6S)-2-[3-(benzylcarbamoylamino)phenyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]phenyl]acetamide
CID 6691195
[3,4,5-triacetyloxy-6-[2-[[4-[4-[4-(hydroxymethyl)phenyl]-6-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)-5-phenyl-1,3-dioxan-2-yl]phenyl]methylamino]-2-sulfanylideneethyl]oxan-2-yl]methyl acetate
CID 3501048
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[2-[3-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]-1,3-dioxan-2-yl]anilino]-2-sulfanylideneethyl]oxan-2-yl]methyl acetate
CID 6680728

Frequently Asked Questions

What is the IUPAC name of [6-[2-[3-[4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]anilino]-2-sulfanylideneethyl]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?
The IUPAC name of [6-[2-[3-[4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]anilino]-2-sulfanylideneethyl]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate (CID 3505662) is [6-[2-[3-[4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]anilino]-2-sulfanylideneethyl]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [6-[2-[3-[4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]anilino]-2-sulfanylideneethyl]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?
The canonical SMILES for [6-[2-[3-[4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]anilino]-2-sulfanylideneethyl]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate is CC(=O)Nc1ccc(SCC2OC(c3cccc(NC(=S)CC4OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C4OC(C)=O)c3)OC(c3ccc(CO)cc3)C2c2ccccc2)cc1.
What is the InChIKey of [6-[2-[3-[4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]anilino]-2-sulfanylideneethyl]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?
The InChIKey is NCRPDIQGHOWBTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H52N2O13S2/c1-27(52)49-36-18-20-38(21-19-36)65-26-41-43(33-10-7-6-8-11-33)44(34-16-14-32(24-51)15-17-34)63-48(62-41)35-12-9-13-37(22-35)50-42(64)23-39-45(58-29(3)54)47(60-31(5)56)46(59-30(4)55)40(61-39)25-57-28(2)53/h6-22,39-41,43-48,51H,23-26H2,1-5H3,(H,49,52)(H,50,64).
What are the key properties of [6-[2-[3-[4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]anilino]-2-sulfanylideneethyl]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?
[6-[2-[3-[4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]anilino]-2-sulfanylideneethyl]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate has a molecular weight of 929.08 g/mol, XLogP of 7.12, 16 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-[3-[4-[(4-acetamidophenyl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]anilino]-2-sulfanylideneethyl]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 3505662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).