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

C24H47NO5 — CID 70149269

IUPAC(2R,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)-2-[(Z)-octadec-9-enyl]oxane-2,4,5-triol
SMILESCCCCCCCC/C=C\CCCCCCCC[C@@]1(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N
InChIInChI=1S/C24H47NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(29)23(25)22(28)21(27)20(19-26)30-24/h9-10,20-23,26-29H,2-8,11-19,25H2,1H3/b10-9-/t20-,21-,22+,23-,24-/m1/s1
InChIKeyHMQBFYZEGPNIHY-BCPFAYIMSA-N
MW429.64 g/mol
LogP3.54
Rot. Bonds17

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

(2R,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)-2-[(Z)-octadec-9-enyl]oxane-2,4,5-triol (PubChem CID 70149269) has the molecular formula C24H47NO5 and a molecular weight of 429.64 g/mol. Its IUPAC name is (2R,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)-2-[(Z)-octadec-9-enyl]oxane-2,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)-2-[(Z)-octadec-9-enyl]oxane-2,4,5-triol
PubChem CID70149269
Molecular FormulaC24H47NO5
Molecular Weight429.64 g/mol
Exact Mass429.35
IUPAC Name(2R,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)-2-[(Z)-octadec-9-enyl]oxane-2,4,5-triol
SMILESCCCCCCCC/C=C\CCCCCCCC[C@@]1(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N
InChIInChI=1S/C24H47NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(29)23(25)22(28)21(27)20(19-26)30-24/h9-10,20-23,26-29H,2-8,11-19,25H2,1H3/b10-9-/t20-,21-,22+,23-,24-/m1/s1
InChIKeyHMQBFYZEGPNIHY-BCPFAYIMSA-N
XLogP3.54
TPSA116.17 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.64
LogP ≤ 53.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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

(3R,4S,5S,6R)-6-(hydroxymethyl)-2-nonyloxane-2,3,4,5-tetrol
CID 141242190
(2S,3R,4S,5S,6R)-2-butyl-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 152616665
1-[(3R,4R,5S,6R)-3-amino-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-deuteriooctan-1-one
CID 141107812
2-heptyl-6-(hydroxymethyl)-5-sulfanyloxane-2,3,4-triol
CID 91406796
N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)-2-pentyloxan-3-yl]acetamide
CID 150363808
(2R,3R,4R,5R)-5-amino-2-(hydroxymethyl)-6-(2-methylpropyl)-6-pentoxyoxane-3,4-diol
CID 174839075
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-octadec-9-enyloxolan-2-yl]pyrimidin-2-one
CID 69489086
(3R,4R,5S,6R)-3-amino-3-heptyl-6-(hydroxymethyl)-2-methyloxane-2,4,5-triol
CID 151026120
(3R,4S,5S,6R)-6-(hydroxymethyl)-2-undecoxyoxane-2,3,4,5-tetrol
CID 139609778
2-heptadeca-8,11-dienyl-4-(hydroxymethyl)-1,3-dioxolan-2-ol
CID 123626139
(3R,4S,5R,6R)-6-(hydroxymethyl)-2-octoxy-2-octyloxane-3,4,5-triol
CID 22879298
2-(hydroxymethyl)-6-[(Z)-octadec-9-enoxy]oxane-3,4,5-triol
CID 70957862

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)-2-[(Z)-octadec-9-enyl]oxane-2,4,5-triol?
The IUPAC name of (2R,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)-2-[(Z)-octadec-9-enyl]oxane-2,4,5-triol (CID 70149269) is (2R,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)-2-[(Z)-octadec-9-enyl]oxane-2,4,5-triol.
What is the SMILES notation for (2R,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)-2-[(Z)-octadec-9-enyl]oxane-2,4,5-triol?
The canonical SMILES for (2R,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)-2-[(Z)-octadec-9-enyl]oxane-2,4,5-triol is CCCCCCCC/C=C\CCCCCCCC[C@@]1(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N.
What is the InChIKey of (2R,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)-2-[(Z)-octadec-9-enyl]oxane-2,4,5-triol?
The InChIKey is HMQBFYZEGPNIHY-BCPFAYIMSA-N. The full InChI is InChI=1S/C24H47NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(29)23(25)22(28)21(27)20(19-26)30-24/h9-10,20-23,26-29H,2-8,11-19,25H2,1H3/b10-9-/t20-,21-,22+,23-,24-/m1/s1.
What are the key properties of (2R,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)-2-[(Z)-octadec-9-enyl]oxane-2,4,5-triol?
(2R,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)-2-[(Z)-octadec-9-enyl]oxane-2,4,5-triol has a molecular weight of 429.64 g/mol, XLogP of 3.54, 17 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)-2-[(Z)-octadec-9-enyl]oxane-2,4,5-triol is sourced from PubChem (CID 70149269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).