(3R,4R,5S,6R)-6-(hydroxymethyl)-3-(3-methoxypropylamino)-2-[(Z)-octadec-9-enyl]oxane-2,4,5-triol

C28H55NO6 — CID 140971805

IUPAC(3R,4R,5S,6R)-6-(hydroxymethyl)-3-(3-methoxypropylamino)-2-[(Z)-octadec-9-enyl]oxane-2,4,5-triol
SMILESCCCCCCCC/C=C\CCCCCCCCC1(O)O[C@H](CO)[C@@H](O)[C@H](O)C1NCCCOC
InChIInChI=1S/C28H55NO6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-28(33)27(29-21-19-22-34-2)26(32)25(31)24(23-30)35-28/h10-11,24-27,29-33H,3-9,12-23H2,1-2H3/b11-10-/t24-,25-,26+,27?,28?/m1/s1
InChIKeyGJYOTVDOVCCPPX-KUWYTCJWSA-N
MW501.75 g/mol
LogP4.21
Rot. Bonds22

About (3R,4R,5S,6R)-6-(hydroxymethyl)-3-(3-methoxypropylamino)-2-[(Z)-octadec-9-enyl]oxane-2,4,5-triol

(3R,4R,5S,6R)-6-(hydroxymethyl)-3-(3-methoxypropylamino)-2-[(Z)-octadec-9-enyl]oxane-2,4,5-triol (PubChem CID 140971805) has the molecular formula C28H55NO6 and a molecular weight of 501.75 g/mol. Its IUPAC name is (3R,4R,5S,6R)-6-(hydroxymethyl)-3-(3-methoxypropylamino)-2-[(Z)-octadec-9-enyl]oxane-2,4,5-triol.

Molecular Properties

Compound Name(3R,4R,5S,6R)-6-(hydroxymethyl)-3-(3-methoxypropylamino)-2-[(Z)-octadec-9-enyl]oxane-2,4,5-triol
PubChem CID140971805
Molecular FormulaC28H55NO6
Molecular Weight501.75 g/mol
Exact Mass501.40
IUPAC Name(3R,4R,5S,6R)-6-(hydroxymethyl)-3-(3-methoxypropylamino)-2-[(Z)-octadec-9-enyl]oxane-2,4,5-triol
SMILESCCCCCCCC/C=C\CCCCCCCCC1(O)O[C@H](CO)[C@@H](O)[C@H](O)C1NCCCOC
InChIInChI=1S/C28H55NO6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-28(33)27(29-21-19-22-34-2)26(32)25(31)24(23-30)35-28/h10-11,24-27,29-33H,3-9,12-23H2,1-2H3/b11-10-/t24-,25-,26+,27?,28?/m1/s1
InChIKeyGJYOTVDOVCCPPX-KUWYTCJWSA-N
XLogP4.21
TPSA111.41 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.75
LogP ≤ 54.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

potassium [(2R,3S,4R,5R,6S)-5-acetamido-3,4-dihydroxy-6-[(Z)-octadec-9-enoxy]oxan-2-yl]methyl sulfate
CID 23671834
N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(Z)-octadec-9-enoxy]oxan-3-yl]acetamide
CID 16103091
N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(Z)-octadec-9-enoxy]oxan-3-yl]acetamide
CID 54669787
potassium [(2R,3R,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-[(Z)-octadec-9-enoxy]oxan-4-yl] sulfate
CID 23671831
(2R,3R,4S,5S,6R)-2-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[(Z,1S,2S)-1,2,11-trihydroxyundec-4-enyl]pyrrolidin-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 172463470
N-Hexylglucosylsphingosine
CID 6443782
3-[[(E)-18-aminooctadec-9-enyl]amino]-3-[(6R)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propan-1-ol
CID 5275354
(2~{Z},9~{E})-~{N}-[(2~{R},3~{S},4~{R},5~{S},6~{S})-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl]hexadeca-2,9-dienamide
CID 171393540
Hexosylsphingosine
CID 129691924
N-hexyl glucosyl sphingosine
CID 129712255
n-Oleoyl-d-glucosamine
CID 129720922
Allyl-glcnac
CID 129829913

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S,6R)-6-(hydroxymethyl)-3-(3-methoxypropylamino)-2-[(Z)-octadec-9-enyl]oxane-2,4,5-triol?
The IUPAC name of (3R,4R,5S,6R)-6-(hydroxymethyl)-3-(3-methoxypropylamino)-2-[(Z)-octadec-9-enyl]oxane-2,4,5-triol (CID 140971805) is (3R,4R,5S,6R)-6-(hydroxymethyl)-3-(3-methoxypropylamino)-2-[(Z)-octadec-9-enyl]oxane-2,4,5-triol.
What is the SMILES notation for (3R,4R,5S,6R)-6-(hydroxymethyl)-3-(3-methoxypropylamino)-2-[(Z)-octadec-9-enyl]oxane-2,4,5-triol?
The canonical SMILES for (3R,4R,5S,6R)-6-(hydroxymethyl)-3-(3-methoxypropylamino)-2-[(Z)-octadec-9-enyl]oxane-2,4,5-triol is CCCCCCCC/C=C\CCCCCCCCC1(O)O[C@H](CO)[C@@H](O)[C@H](O)C1NCCCOC.
What is the InChIKey of (3R,4R,5S,6R)-6-(hydroxymethyl)-3-(3-methoxypropylamino)-2-[(Z)-octadec-9-enyl]oxane-2,4,5-triol?
The InChIKey is GJYOTVDOVCCPPX-KUWYTCJWSA-N. The full InChI is InChI=1S/C28H55NO6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-28(33)27(29-21-19-22-34-2)26(32)25(31)24(23-30)35-28/h10-11,24-27,29-33H,3-9,12-23H2,1-2H3/b11-10-/t24-,25-,26+,27?,28?/m1/s1.
What are the key properties of (3R,4R,5S,6R)-6-(hydroxymethyl)-3-(3-methoxypropylamino)-2-[(Z)-octadec-9-enyl]oxane-2,4,5-triol?
(3R,4R,5S,6R)-6-(hydroxymethyl)-3-(3-methoxypropylamino)-2-[(Z)-octadec-9-enyl]oxane-2,4,5-triol has a molecular weight of 501.75 g/mol, XLogP of 4.21, 22 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S,6R)-6-(hydroxymethyl)-3-(3-methoxypropylamino)-2-[(Z)-octadec-9-enyl]oxane-2,4,5-triol is sourced from PubChem (CID 140971805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).