[(2R,3S,4R,5R,6S)-5-amino-3,4-dihydroxy-6-[(Z)-octadec-9-enoxy]oxan-2-yl]methyl hydrogen sulfate

C24H47NO8S — CID 118474548

IUPAC[(2R,3S,4R,5R,6S)-5-amino-3,4-dihydroxy-6-[(Z)-octadec-9-enoxy]oxan-2-yl]methyl hydrogen sulfate
SMILESCCCCCCCC/C=C\CCCCCCCCO[C@H]1O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]1N
InChIInChI=1S/C24H47NO8S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-31-24-21(25)23(27)22(26)20(33-24)19-32-34(28,29)30/h9-10,20-24,26-27H,2-8,11-19,25H2,1H3,(H,28,29,30)/b10-9-/t20-,21-,22-,23-,24+/m1/s1
InChIKeyVVPBKTFNQQDAPZ-SRBGBNFASA-N
MW509.71 g/mol
LogP3.63
Rot. Bonds20

About [(2R,3S,4R,5R,6S)-5-amino-3,4-dihydroxy-6-[(Z)-octadec-9-enoxy]oxan-2-yl]methyl hydrogen sulfate

[(2R,3S,4R,5R,6S)-5-amino-3,4-dihydroxy-6-[(Z)-octadec-9-enoxy]oxan-2-yl]methyl hydrogen sulfate (PubChem CID 118474548) has the molecular formula C24H47NO8S and a molecular weight of 509.71 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-5-amino-3,4-dihydroxy-6-[(Z)-octadec-9-enoxy]oxan-2-yl]methyl hydrogen sulfate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6S)-5-amino-3,4-dihydroxy-6-[(Z)-octadec-9-enoxy]oxan-2-yl]methyl hydrogen sulfate
PubChem CID118474548
Molecular FormulaC24H47NO8S
Molecular Weight509.71 g/mol
Exact Mass509.30
IUPAC Name[(2R,3S,4R,5R,6S)-5-amino-3,4-dihydroxy-6-[(Z)-octadec-9-enoxy]oxan-2-yl]methyl hydrogen sulfate
SMILESCCCCCCCC/C=C\CCCCCCCCO[C@H]1O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]1N
InChIInChI=1S/C24H47NO8S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-31-24-21(25)23(27)22(26)20(33-24)19-32-34(28,29)30/h9-10,20-24,26-27H,2-8,11-19,25H2,1H3,(H,28,29,30)/b10-9-/t20-,21-,22-,23-,24+/m1/s1
InChIKeyVVPBKTFNQQDAPZ-SRBGBNFASA-N
XLogP3.63
TPSA148.54 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.71
LogP ≤ 53.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-undec-10-enoxyoxan-2-yl]methyl hydrogen sulfate
CID 10645361
[(2S)-2-hexadecanoyloxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxypropyl] (Z)-octadec-9-enoate
CID 101042128
2-(hydroxymethyl)-6-[(Z)-octadec-9-enoxy]oxane-3,4,5-triol
CID 70957862
[(3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl] acetate
CID 174920003
(2R,3S,4R,5R,6R)-5-amino-6-butoxy-2-(hydroxymethyl)oxane-3,4-diol
CID 10879084
[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-octoxyoxan-2-yl]methanesulfonic acid
CID 171369513
[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-[[(Z)-hexadec-8-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (Z)-hexadec-8-enoate
CID 102447303
butyl 5-[6-(acetyloxymethyl)-3-amino-4,5-dihydroxyoxan-2-yl]oxypentanoate
CID 90248226
tetradec-9-enyl hydrogen sulfate
CID 123445931
3-[5-[6-carboxy-5-[4,5-dihydroxy-3-methyl-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-3-methyl-6-(sulfooxymethyl)oxan-2-yl]oxy-6-heptoxy-4-hydroxy-5-sulfooxyoxane-2-carboxylic acid
CID 118439779
(2R,3S,4R,5R,6S)-5-amino-6-[(2R,3S,4R,5R)-5-amino-4-hydroxy-2-(hydroxymethyl)-6-pentoxyoxan-3-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol
CID 175295521
calcium bis([(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[3-[(Z)-octadec-9-enoyl]oxypropoxy]oxan-2-yl]methanesulfonate)
CID 87348636

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-5-amino-3,4-dihydroxy-6-[(Z)-octadec-9-enoxy]oxan-2-yl]methyl hydrogen sulfate?
The IUPAC name of [(2R,3S,4R,5R,6S)-5-amino-3,4-dihydroxy-6-[(Z)-octadec-9-enoxy]oxan-2-yl]methyl hydrogen sulfate (CID 118474548) is [(2R,3S,4R,5R,6S)-5-amino-3,4-dihydroxy-6-[(Z)-octadec-9-enoxy]oxan-2-yl]methyl hydrogen sulfate.
What is the SMILES notation for [(2R,3S,4R,5R,6S)-5-amino-3,4-dihydroxy-6-[(Z)-octadec-9-enoxy]oxan-2-yl]methyl hydrogen sulfate?
The canonical SMILES for [(2R,3S,4R,5R,6S)-5-amino-3,4-dihydroxy-6-[(Z)-octadec-9-enoxy]oxan-2-yl]methyl hydrogen sulfate is CCCCCCCC/C=C\CCCCCCCCO[C@H]1O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]1N.
What is the InChIKey of [(2R,3S,4R,5R,6S)-5-amino-3,4-dihydroxy-6-[(Z)-octadec-9-enoxy]oxan-2-yl]methyl hydrogen sulfate?
The InChIKey is VVPBKTFNQQDAPZ-SRBGBNFASA-N. The full InChI is InChI=1S/C24H47NO8S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-31-24-21(25)23(27)22(26)20(33-24)19-32-34(28,29)30/h9-10,20-24,26-27H,2-8,11-19,25H2,1H3,(H,28,29,30)/b10-9-/t20-,21-,22-,23-,24+/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6S)-5-amino-3,4-dihydroxy-6-[(Z)-octadec-9-enoxy]oxan-2-yl]methyl hydrogen sulfate?
[(2R,3S,4R,5R,6S)-5-amino-3,4-dihydroxy-6-[(Z)-octadec-9-enoxy]oxan-2-yl]methyl hydrogen sulfate has a molecular weight of 509.71 g/mol, XLogP of 3.63, 20 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6S)-5-amino-3,4-dihydroxy-6-[(Z)-octadec-9-enoxy]oxan-2-yl]methyl hydrogen sulfate is sourced from PubChem (CID 118474548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).