(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R)-2-hydroxy-3-[(E)-3,7,11,15-tetramethylhexadec-2-enoxy]propoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol

C35H66O13 — CID 171120049

IUPAC(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R)-2-hydroxy-3-[(E)-3,7,11,15-tetramethylhexadec-2-enoxy]propoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
SMILESC/C(=C\COC[C@@H](O)CO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C35H66O13/c1-21(2)9-6-10-22(3)11-7-12-23(4)13-8-14-24(5)15-16-44-18-25(37)19-45-34-33(43)31(41)29(39)27(48-34)20-46-35-32(42)30(40)28(38)26(17-36)47-35/h15,21-23,25-43H,6-14,16-20H2,1-5H3/b24-15+/t22?,23?,25-,26-,27-,28+,29+,30+,31+,32-,33-,34-,35+/m1/s1
InChIKeyKFCDLPAQDMBDQW-NZPIXCFLSA-N
MW694.90 g/mol
LogP1.39
Rot. Bonds23

About (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R)-2-hydroxy-3-[(E)-3,7,11,15-tetramethylhexadec-2-enoxy]propoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol

(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R)-2-hydroxy-3-[(E)-3,7,11,15-tetramethylhexadec-2-enoxy]propoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol (PubChem CID 171120049) has the molecular formula C35H66O13 and a molecular weight of 694.90 g/mol. Its IUPAC name is (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R)-2-hydroxy-3-[(E)-3,7,11,15-tetramethylhexadec-2-enoxy]propoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R)-2-hydroxy-3-[(E)-3,7,11,15-tetramethylhexadec-2-enoxy]propoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
PubChem CID171120049
Molecular FormulaC35H66O13
Molecular Weight694.90 g/mol
Exact Mass694.45
IUPAC Name(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R)-2-hydroxy-3-[(E)-3,7,11,15-tetramethylhexadec-2-enoxy]propoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
SMILESC/C(=C\COC[C@@H](O)CO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C35H66O13/c1-21(2)9-6-10-22(3)11-7-12-23(4)13-8-14-24(5)15-16-44-18-25(37)19-45-34-33(43)31(41)29(39)27(48-34)20-46-35-32(42)30(40)28(38)26(17-36)47-35/h15,21-23,25-43H,6-14,16-20H2,1-5H3/b24-15+/t22?,23?,25-,26-,27-,28+,29+,30+,31+,32-,33-,34-,35+/m1/s1
InChIKeyKFCDLPAQDMBDQW-NZPIXCFLSA-N
XLogP1.39
TPSA207.99 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds23
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500694.90
LogP ≤ 51.39
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R)-2-hydroxy-3-[(E)-3,7,11,15-tetramethylhexadec-2-enoxy]propoxy]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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R)-2-hydroxy-3-[(E)-3,7,11,15-tetramethylhexadec-2-enoxy]propoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R)-2-hydroxy-3-[(E)-3,7,11,15-tetramethylhexadec-2-enoxy]propoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol (CID 171120049) is (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R)-2-hydroxy-3-[(E)-3,7,11,15-tetramethylhexadec-2-enoxy]propoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R)-2-hydroxy-3-[(E)-3,7,11,15-tetramethylhexadec-2-enoxy]propoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R)-2-hydroxy-3-[(E)-3,7,11,15-tetramethylhexadec-2-enoxy]propoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol is C/C(=C\COC[C@@H](O)CO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O)CCCC(C)CCCC(C)CCCC(C)C.
What is the InChIKey of (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R)-2-hydroxy-3-[(E)-3,7,11,15-tetramethylhexadec-2-enoxy]propoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol?
The InChIKey is KFCDLPAQDMBDQW-NZPIXCFLSA-N. The full InChI is InChI=1S/C35H66O13/c1-21(2)9-6-10-22(3)11-7-12-23(4)13-8-14-24(5)15-16-44-18-25(37)19-45-34-33(43)31(41)29(39)27(48-34)20-46-35-32(42)30(40)28(38)26(17-36)47-35/h15,21-23,25-43H,6-14,16-20H2,1-5H3/b24-15+/t22?,23?,25-,26-,27-,28+,29+,30+,31+,32-,33-,34-,35+/m1/s1.
What are the key properties of (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R)-2-hydroxy-3-[(E)-3,7,11,15-tetramethylhexadec-2-enoxy]propoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol?
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R)-2-hydroxy-3-[(E)-3,7,11,15-tetramethylhexadec-2-enoxy]propoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol has a molecular weight of 694.90 g/mol, XLogP of 1.39, 23 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R)-2-hydroxy-3-[(E)-3,7,11,15-tetramethylhexadec-2-enoxy]propoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol is sourced from PubChem (CID 171120049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).