methyl 11-[2-[[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]prop-2-enylsulfanyl]undecanoate

C28H50O13S — CID 70386369

IUPACmethyl 11-[2-[[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]prop-2-enylsulfanyl]undecanoate
SMILESC=C(CO[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)CSCCCCCCCCCCC(=O)OC
InChIInChI=1S/C28H50O13S/c1-17(16-42-12-10-8-6-4-3-5-7-9-11-20(31)37-2)15-38-27-25(36)23(34)26(19(14-30)40-27)41-28-24(35)22(33)21(32)18(13-29)39-28/h18-19,21-30,32-36H,1,3-16H2,2H3/t18-,19-,21+,22+,23-,24-,25-,26-,27+,28+/m1/s1
InChIKeyLSVYCKCQLQJHHM-ZZYWENCISA-N
MW626.76 g/mol
LogP-0.40
Rot. Bonds20

About methyl 11-[2-[[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]prop-2-enylsulfanyl]undecanoate

methyl 11-[2-[[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]prop-2-enylsulfanyl]undecanoate (PubChem CID 70386369) has the molecular formula C28H50O13S and a molecular weight of 626.76 g/mol. Its IUPAC name is methyl 11-[2-[[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]prop-2-enylsulfanyl]undecanoate.

Molecular Properties

Compound Namemethyl 11-[2-[[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]prop-2-enylsulfanyl]undecanoate
PubChem CID70386369
Molecular FormulaC28H50O13S
Molecular Weight626.76 g/mol
Exact Mass626.30
IUPAC Namemethyl 11-[2-[[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]prop-2-enylsulfanyl]undecanoate
SMILESC=C(CO[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)CSCCCCCCCCCCC(=O)OC
InChIInChI=1S/C28H50O13S/c1-17(16-42-12-10-8-6-4-3-5-7-9-11-20(31)37-2)15-38-27-25(36)23(34)26(19(14-30)40-27)41-28-24(35)22(33)21(32)18(13-29)39-28/h18-19,21-30,32-36H,1,3-16H2,2H3/t18-,19-,21+,22+,23-,24-,25-,26-,27+,28+/m1/s1
InChIKeyLSVYCKCQLQJHHM-ZZYWENCISA-N
XLogP-0.40
TPSA204.83 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500626.76
LogP ≤ 5-0.40
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze methyl 11-[2-[[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]prop-2-enylsulfanyl]undecanoate 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

(2R,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-6-[2-(hexadecylsulfanylmethyl)prop-2-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70401508
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol;methyl tetradecanoate
CID 67762659
methyl 9-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxynonanoate
CID 70132238
methyl 2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetate
CID 68574983
methyl 9-[(2S,3S,4S,5R)-5-[[(2S,3S,4S,5R)-4-[(2S,3S,4R,5R)-3-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-[[(2S,3S,4R,5R)-3-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3-hydroxyoxolan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxynonanoate
CID 10909228
(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(2-methoxyethoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 102281442
methyl 3-[2-[(2S,3S,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylsulfanyl]propanoate
CID 70402320
methyl 9-[(2S,3R,4S,5S,6R)-3-[(2S,3S,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoate
CID 70131851
[(2R,3S,4R,5R,6S)-3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5,6-trihydroxyoxan-2-yl]methyl hexadecanoate
CID 11607362
[(1R,2R,3S,4S,5R,6S)-2,3,4,5-tetrahydroxy-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] icosanoate
CID 11377187
(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(2-octadecylsulfanylethoxy)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70402113
methyl 3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoate
CID 77464672

Frequently Asked Questions

What is the IUPAC name of methyl 11-[2-[[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]prop-2-enylsulfanyl]undecanoate?
The IUPAC name of methyl 11-[2-[[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]prop-2-enylsulfanyl]undecanoate (CID 70386369) is methyl 11-[2-[[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]prop-2-enylsulfanyl]undecanoate.
What is the SMILES notation for methyl 11-[2-[[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]prop-2-enylsulfanyl]undecanoate?
The canonical SMILES for methyl 11-[2-[[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]prop-2-enylsulfanyl]undecanoate is C=C(CO[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)CSCCCCCCCCCCC(=O)OC.
What is the InChIKey of methyl 11-[2-[[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]prop-2-enylsulfanyl]undecanoate?
The InChIKey is LSVYCKCQLQJHHM-ZZYWENCISA-N. The full InChI is InChI=1S/C28H50O13S/c1-17(16-42-12-10-8-6-4-3-5-7-9-11-20(31)37-2)15-38-27-25(36)23(34)26(19(14-30)40-27)41-28-24(35)22(33)21(32)18(13-29)39-28/h18-19,21-30,32-36H,1,3-16H2,2H3/t18-,19-,21+,22+,23-,24-,25-,26-,27+,28+/m1/s1.
What are the key properties of methyl 11-[2-[[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]prop-2-enylsulfanyl]undecanoate?
methyl 11-[2-[[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]prop-2-enylsulfanyl]undecanoate has a molecular weight of 626.76 g/mol, XLogP of -0.40, 20 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 11-[2-[[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]prop-2-enylsulfanyl]undecanoate is sourced from PubChem (CID 70386369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).