(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[2,3-bis(14-methylhexadecoxy)propoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C49H96O13 — CID 139584485

IUPAC(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[2,3-bis(14-methylhexadecoxy)propoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCC(C)CCCCCCCCCCCCCOCC(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)OCCCCCCCCCCCCCC(C)CC
InChIInChI=1S/C49H96O13/c1-5-37(3)29-25-21-17-13-9-7-11-15-19-23-27-31-57-34-39(58-32-28-24-20-16-12-8-10-14-18-22-26-30-38(4)6-2)35-59-48-47(56)45(54)43(52)41(62-48)36-60-49-46(55)44(53)42(51)40(33-50)61-49/h37-56H,5-36H2,1-4H3/t37?,38?,39?,40-,41-,42-,43-,44+,45+,46-,47-,48-,49-/m1/s1
InChIKeySJHIYHMEUJZKFH-ACZLAUBYSA-N
MW893.29 g/mol
LogP7.48
Rot. Bonds40

About (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[2,3-bis(14-methylhexadecoxy)propoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[2,3-bis(14-methylhexadecoxy)propoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 139584485) has the molecular formula C49H96O13 and a molecular weight of 893.29 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[2,3-bis(14-methylhexadecoxy)propoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[2,3-bis(14-methylhexadecoxy)propoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID139584485
Molecular FormulaC49H96O13
Molecular Weight893.29 g/mol
Exact Mass892.69
IUPAC Name(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[2,3-bis(14-methylhexadecoxy)propoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCC(C)CCCCCCCCCCCCCOCC(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)OCCCCCCCCCCCCCC(C)CC
InChIInChI=1S/C49H96O13/c1-5-37(3)29-25-21-17-13-9-7-11-15-19-23-27-31-57-34-39(58-32-28-24-20-16-12-8-10-14-18-22-26-30-38(4)6-2)35-59-48-47(56)45(54)43(52)41(62-48)36-60-49-46(55)44(53)42(51)40(33-50)61-49/h37-56H,5-36H2,1-4H3/t37?,38?,39?,40-,41-,42-,43-,44+,45+,46-,47-,48-,49-/m1/s1
InChIKeySJHIYHMEUJZKFH-ACZLAUBYSA-N
XLogP7.48
TPSA196.99 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds40
Heavy Atoms62
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500893.29
LogP ≤ 57.48
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[2,3-bis(14-methylhexadecoxy)propoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[2,3-bis(14-methylhexadecoxy)propoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[2,3-bis(14-methylhexadecoxy)propoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 139584485) is (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[2,3-bis(14-methylhexadecoxy)propoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[2,3-bis(14-methylhexadecoxy)propoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[2,3-bis(14-methylhexadecoxy)propoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is CCC(C)CCCCCCCCCCCCCOCC(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)OCCCCCCCCCCCCCC(C)CC.
What is the InChIKey of (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[2,3-bis(14-methylhexadecoxy)propoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is SJHIYHMEUJZKFH-ACZLAUBYSA-N. The full InChI is InChI=1S/C49H96O13/c1-5-37(3)29-25-21-17-13-9-7-11-15-19-23-27-31-57-34-39(58-32-28-24-20-16-12-8-10-14-18-22-26-30-38(4)6-2)35-59-48-47(56)45(54)43(52)41(62-48)36-60-49-46(55)44(53)42(51)40(33-50)61-49/h37-56H,5-36H2,1-4H3/t37?,38?,39?,40-,41-,42-,43-,44+,45+,46-,47-,48-,49-/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[2,3-bis(14-methylhexadecoxy)propoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[2,3-bis(14-methylhexadecoxy)propoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 893.29 g/mol, XLogP of 7.48, 40 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[2,3-bis(14-methylhexadecoxy)propoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 139584485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).