2-butan-2-yl-6-(hydroxymethyl)-2-[[3,4,5-trihydroxy-6-[3-[(3,4,5-trihydroxy-6-phenylsulfanyloxan-2-yl)methoxy]pentan-3-yl]oxan-2-yl]methoxy]oxane-3,4,5-triol

C33H54O15S — CID 123373946

IUPAC2-butan-2-yl-6-(hydroxymethyl)-2-[[3,4,5-trihydroxy-6-[3-[(3,4,5-trihydroxy-6-phenylsulfanyloxan-2-yl)methoxy]pentan-3-yl]oxan-2-yl]methoxy]oxane-3,4,5-triol
SMILESCCC(C)C1(OCC2OC(C(CC)(CC)OCC3OC(Sc4ccccc4)C(O)C(O)C3O)C(O)C(O)C2O)OC(CO)C(O)C(O)C1O
InChIInChI=1S/C33H54O15S/c1-5-16(4)33(29(43)26(40)21(35)18(13-34)48-33)45-15-19-22(36)24(38)27(41)30(46-19)32(6-2,7-3)44-14-20-23(37)25(39)28(42)31(47-20)49-17-11-9-8-10-12-17/h8-12,16,18-31,34-43H,5-7,13-15H2,1-4H3
InChIKeyLDVDCGRTJKDALR-UHFFFAOYSA-N
MW722.85 g/mol
LogP-1.76
Rot. Bonds14

About 2-butan-2-yl-6-(hydroxymethyl)-2-[[3,4,5-trihydroxy-6-[3-[(3,4,5-trihydroxy-6-phenylsulfanyloxan-2-yl)methoxy]pentan-3-yl]oxan-2-yl]methoxy]oxane-3,4,5-triol

2-butan-2-yl-6-(hydroxymethyl)-2-[[3,4,5-trihydroxy-6-[3-[(3,4,5-trihydroxy-6-phenylsulfanyloxan-2-yl)methoxy]pentan-3-yl]oxan-2-yl]methoxy]oxane-3,4,5-triol (PubChem CID 123373946) has the molecular formula C33H54O15S and a molecular weight of 722.85 g/mol. Its IUPAC name is 2-butan-2-yl-6-(hydroxymethyl)-2-[[3,4,5-trihydroxy-6-[3-[(3,4,5-trihydroxy-6-phenylsulfanyloxan-2-yl)methoxy]pentan-3-yl]oxan-2-yl]methoxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name2-butan-2-yl-6-(hydroxymethyl)-2-[[3,4,5-trihydroxy-6-[3-[(3,4,5-trihydroxy-6-phenylsulfanyloxan-2-yl)methoxy]pentan-3-yl]oxan-2-yl]methoxy]oxane-3,4,5-triol
PubChem CID123373946
Molecular FormulaC33H54O15S
Molecular Weight722.85 g/mol
Exact Mass722.32
IUPAC Name2-butan-2-yl-6-(hydroxymethyl)-2-[[3,4,5-trihydroxy-6-[3-[(3,4,5-trihydroxy-6-phenylsulfanyloxan-2-yl)methoxy]pentan-3-yl]oxan-2-yl]methoxy]oxane-3,4,5-triol
SMILESCCC(C)C1(OCC2OC(C(CC)(CC)OCC3OC(Sc4ccccc4)C(O)C(O)C3O)C(O)C(O)C2O)OC(CO)C(O)C(O)C1O
InChIInChI=1S/C33H54O15S/c1-5-16(4)33(29(43)26(40)21(35)18(13-34)48-33)45-15-19-22(36)24(38)27(41)30(46-19)32(6-2,7-3)44-14-20-23(37)25(39)28(42)31(47-20)49-17-11-9-8-10-12-17/h8-12,16,18-31,34-43H,5-7,13-15H2,1-4H3
InChIKeyLDVDCGRTJKDALR-UHFFFAOYSA-N
XLogP-1.76
TPSA248.45 Ų
H-Bond Donors10
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500722.85
LogP ≤ 5-1.76
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1016

Analyze 2-butan-2-yl-6-(hydroxymethyl)-2-[[3,4,5-trihydroxy-6-[3-[(3,4,5-trihydroxy-6-phenylsulfanyloxan-2-yl)methoxy]pentan-3-yl]oxan-2-yl]methoxy]oxane-3,4,5-triol 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

2-Methyl-6-[[3,4,5-trihydroxy-6-(3-phenylpropylsulfanyl)oxan-2-yl]methoxy]oxane-3,4,5-triol
CID 44375310
[(2S,3S,5R,6S,11R)-5-(benzenesulfonyl)-3,11-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methanol
CID 44303478
(2S,3R,4R,5S)-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]-2-[(Z)-2-methyl-3-phenylsulfanylprop-2-enyl]oxane-3,4-diol
CID 71456287
(2S,3R,4R,5S)-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]-2-[(E)-2-methyl-3-phenylsulfanylprop-2-enyl]oxane-3,4-diol
CID 71461727
(2R,3R,4R,6S,8R)-2-butan-2-yl-4-(4-fluorophenyl)sulfanyl-10-methoxy-3,8-dimethyl-1,7-dioxaspiro[5.5]undecan-3-ol
CID 134903398
(2R,3S,4R,5R,6S)-6-(4-fluorophenyl)sulfanyl-2-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-3,4,5-triol
CID 70476483
2-[(1R,2R,6S,10E,14S)-2,4,4,11,15-pentamethyl-9-phenylsulfanyl-3,5,18-trioxatricyclo[12.3.1.02,6]octadeca-10,15-dien-8-yl]propan-2-ol
CID 10983762
(2R,4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylhept-6-ene-2,4-diol
CID 14167466
(2S,8S)-3-(benzenesulfonyl)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-8-[(5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]nonan-5-ol
CID 134878901
(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylhept-6-ene-2,4-diol
CID 134879084
(1R,2R,3R,4R,5R)-3-[hydroxy-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-ol
CID 134903303
(2R,4R,5S,6R)-4-[(2S,4R,5R)-5-ethyl-2,4-dimethyl-1,3-dioxolan-4-yl]-2,5-dimethyl-6-[(2S)-1-phenylsulfanylpropan-2-yl]-1,3-dioxane
CID 135048532

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-6-(hydroxymethyl)-2-[[3,4,5-trihydroxy-6-[3-[(3,4,5-trihydroxy-6-phenylsulfanyloxan-2-yl)methoxy]pentan-3-yl]oxan-2-yl]methoxy]oxane-3,4,5-triol?
The IUPAC name of 2-butan-2-yl-6-(hydroxymethyl)-2-[[3,4,5-trihydroxy-6-[3-[(3,4,5-trihydroxy-6-phenylsulfanyloxan-2-yl)methoxy]pentan-3-yl]oxan-2-yl]methoxy]oxane-3,4,5-triol (CID 123373946) is 2-butan-2-yl-6-(hydroxymethyl)-2-[[3,4,5-trihydroxy-6-[3-[(3,4,5-trihydroxy-6-phenylsulfanyloxan-2-yl)methoxy]pentan-3-yl]oxan-2-yl]methoxy]oxane-3,4,5-triol.
What is the SMILES notation for 2-butan-2-yl-6-(hydroxymethyl)-2-[[3,4,5-trihydroxy-6-[3-[(3,4,5-trihydroxy-6-phenylsulfanyloxan-2-yl)methoxy]pentan-3-yl]oxan-2-yl]methoxy]oxane-3,4,5-triol?
The canonical SMILES for 2-butan-2-yl-6-(hydroxymethyl)-2-[[3,4,5-trihydroxy-6-[3-[(3,4,5-trihydroxy-6-phenylsulfanyloxan-2-yl)methoxy]pentan-3-yl]oxan-2-yl]methoxy]oxane-3,4,5-triol is CCC(C)C1(OCC2OC(C(CC)(CC)OCC3OC(Sc4ccccc4)C(O)C(O)C3O)C(O)C(O)C2O)OC(CO)C(O)C(O)C1O.
What is the InChIKey of 2-butan-2-yl-6-(hydroxymethyl)-2-[[3,4,5-trihydroxy-6-[3-[(3,4,5-trihydroxy-6-phenylsulfanyloxan-2-yl)methoxy]pentan-3-yl]oxan-2-yl]methoxy]oxane-3,4,5-triol?
The InChIKey is LDVDCGRTJKDALR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H54O15S/c1-5-16(4)33(29(43)26(40)21(35)18(13-34)48-33)45-15-19-22(36)24(38)27(41)30(46-19)32(6-2,7-3)44-14-20-23(37)25(39)28(42)31(47-20)49-17-11-9-8-10-12-17/h8-12,16,18-31,34-43H,5-7,13-15H2,1-4H3.
What are the key properties of 2-butan-2-yl-6-(hydroxymethyl)-2-[[3,4,5-trihydroxy-6-[3-[(3,4,5-trihydroxy-6-phenylsulfanyloxan-2-yl)methoxy]pentan-3-yl]oxan-2-yl]methoxy]oxane-3,4,5-triol?
2-butan-2-yl-6-(hydroxymethyl)-2-[[3,4,5-trihydroxy-6-[3-[(3,4,5-trihydroxy-6-phenylsulfanyloxan-2-yl)methoxy]pentan-3-yl]oxan-2-yl]methoxy]oxane-3,4,5-triol has a molecular weight of 722.85 g/mol, XLogP of -1.76, 14 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-6-(hydroxymethyl)-2-[[3,4,5-trihydroxy-6-[3-[(3,4,5-trihydroxy-6-phenylsulfanyloxan-2-yl)methoxy]pentan-3-yl]oxan-2-yl]methoxy]oxane-3,4,5-triol is sourced from PubChem (CID 123373946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).