(3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[2-hydroxy-3-(12-methyltetradecoxy)propoxy]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C30H58O13 — CID 139588454

IUPAC(3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[2-hydroxy-3-(12-methyltetradecoxy)propoxy]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCC(C)CCCCCCCCCCCOCC(O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O
InChIInChI=1S/C30H58O13/c1-3-19(2)13-11-9-7-5-4-6-8-10-12-14-39-17-20(33)18-40-29-27(38)28(24(35)22(16-32)41-29)43-30-26(37)25(36)23(34)21(15-31)42-30/h19-38H,3-18H2,1-2H3/t19?,20?,21-,22-,23-,24-,25+,26-,27+,28+,29+,30?/m1/s1
InChIKeyWGDZUOQBJOPXNR-KOJPYYDISA-N
MW626.78 g/mol
LogP-0.05
Rot. Bonds22

About (3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[2-hydroxy-3-(12-methyltetradecoxy)propoxy]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[2-hydroxy-3-(12-methyltetradecoxy)propoxy]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 139588454) has the molecular formula C30H58O13 and a molecular weight of 626.78 g/mol. Its IUPAC name is (3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[2-hydroxy-3-(12-methyltetradecoxy)propoxy]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[2-hydroxy-3-(12-methyltetradecoxy)propoxy]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID139588454
Molecular FormulaC30H58O13
Molecular Weight626.78 g/mol
Exact Mass626.39
IUPAC Name(3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[2-hydroxy-3-(12-methyltetradecoxy)propoxy]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCC(C)CCCCCCCCCCCOCC(O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O
InChIInChI=1S/C30H58O13/c1-3-19(2)13-11-9-7-5-4-6-8-10-12-14-39-17-20(33)18-40-29-27(38)28(24(35)22(16-32)41-29)43-30-26(37)25(36)23(34)21(15-31)42-30/h19-38H,3-18H2,1-2H3/t19?,20?,21-,22-,23-,24-,25+,26-,27+,28+,29+,30?/m1/s1
InChIKeyWGDZUOQBJOPXNR-KOJPYYDISA-N
XLogP-0.05
TPSA207.99 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds22
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500626.78
LogP ≤ 5-0.05
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[2-hydroxy-3-(12-methyltetradecoxy)propoxy]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[2-hydroxy-3-(12-methyltetradecoxy)propoxy]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[2-hydroxy-3-(12-methyltetradecoxy)propoxy]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 139588454) is (3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[2-hydroxy-3-(12-methyltetradecoxy)propoxy]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[2-hydroxy-3-(12-methyltetradecoxy)propoxy]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[2-hydroxy-3-(12-methyltetradecoxy)propoxy]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is CCC(C)CCCCCCCCCCCOCC(O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O.
What is the InChIKey of (3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[2-hydroxy-3-(12-methyltetradecoxy)propoxy]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is WGDZUOQBJOPXNR-KOJPYYDISA-N. The full InChI is InChI=1S/C30H58O13/c1-3-19(2)13-11-9-7-5-4-6-8-10-12-14-39-17-20(33)18-40-29-27(38)28(24(35)22(16-32)41-29)43-30-26(37)25(36)23(34)21(15-31)42-30/h19-38H,3-18H2,1-2H3/t19?,20?,21-,22-,23-,24-,25+,26-,27+,28+,29+,30?/m1/s1.
What are the key properties of (3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[2-hydroxy-3-(12-methyltetradecoxy)propoxy]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
(3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[2-hydroxy-3-(12-methyltetradecoxy)propoxy]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 626.78 g/mol, XLogP of -0.05, 22 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[2-hydroxy-3-(12-methyltetradecoxy)propoxy]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 139588454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).