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

C22H43NO5 — CID 140695065

IUPAC(3R,4R,5S,6R)-3-[[(Z)-hexadec-9-enyl]amino]-6-(hydroxymethyl)oxane-2,4,5-triol
SMILESCCCCCC/C=C\CCCCCCCCN[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C22H43NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-19-21(26)20(25)18(17-24)28-22(19)27/h7-8,18-27H,2-6,9-17H2,1H3/b8-7-/t18-,19-,20-,21-,22?/m1/s1
InChIKeyMFJMDSXXRGZSCR-XESOVRCQSA-N
MW401.59 g/mol
LogP2.63
Rot. Bonds16

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

(3R,4R,5S,6R)-3-[[(Z)-hexadec-9-enyl]amino]-6-(hydroxymethyl)oxane-2,4,5-triol (PubChem CID 140695065) has the molecular formula C22H43NO5 and a molecular weight of 401.59 g/mol. Its IUPAC name is (3R,4R,5S,6R)-3-[[(Z)-hexadec-9-enyl]amino]-6-(hydroxymethyl)oxane-2,4,5-triol.

Molecular Properties

Compound Name(3R,4R,5S,6R)-3-[[(Z)-hexadec-9-enyl]amino]-6-(hydroxymethyl)oxane-2,4,5-triol
PubChem CID140695065
Molecular FormulaC22H43NO5
Molecular Weight401.59 g/mol
Exact Mass401.31
IUPAC Name(3R,4R,5S,6R)-3-[[(Z)-hexadec-9-enyl]amino]-6-(hydroxymethyl)oxane-2,4,5-triol
SMILESCCCCCC/C=C\CCCCCCCCN[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C22H43NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-19-21(26)20(25)18(17-24)28-22(19)27/h7-8,18-27H,2-6,9-17H2,1H3/b8-7-/t18-,19-,20-,21-,22?/m1/s1
InChIKeyMFJMDSXXRGZSCR-XESOVRCQSA-N
XLogP2.63
TPSA102.18 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.59
LogP ≤ 52.63
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'}

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

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Launch Full Analysis

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
(Z)-N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-octoxyoxan-3-yl]octadec-9-enamide
CID 16103092
potassium [(2R,3R,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-[(Z)-octadec-9-enoxy]oxan-4-yl] sulfate
CID 23671831
Deinococcucin C
CID 139589836
Deinococcucin D
CID 139589837
N-[(2S,3R,4R,5S,6R)-2-hexadecoxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]pent-4-enamide
CID 16103128
(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

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S,6R)-3-[[(Z)-hexadec-9-enyl]amino]-6-(hydroxymethyl)oxane-2,4,5-triol?
The IUPAC name of (3R,4R,5S,6R)-3-[[(Z)-hexadec-9-enyl]amino]-6-(hydroxymethyl)oxane-2,4,5-triol (CID 140695065) is (3R,4R,5S,6R)-3-[[(Z)-hexadec-9-enyl]amino]-6-(hydroxymethyl)oxane-2,4,5-triol.
What is the SMILES notation for (3R,4R,5S,6R)-3-[[(Z)-hexadec-9-enyl]amino]-6-(hydroxymethyl)oxane-2,4,5-triol?
The canonical SMILES for (3R,4R,5S,6R)-3-[[(Z)-hexadec-9-enyl]amino]-6-(hydroxymethyl)oxane-2,4,5-triol is CCCCCC/C=C\CCCCCCCCN[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of (3R,4R,5S,6R)-3-[[(Z)-hexadec-9-enyl]amino]-6-(hydroxymethyl)oxane-2,4,5-triol?
The InChIKey is MFJMDSXXRGZSCR-XESOVRCQSA-N. The full InChI is InChI=1S/C22H43NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-19-21(26)20(25)18(17-24)28-22(19)27/h7-8,18-27H,2-6,9-17H2,1H3/b8-7-/t18-,19-,20-,21-,22?/m1/s1.
What are the key properties of (3R,4R,5S,6R)-3-[[(Z)-hexadec-9-enyl]amino]-6-(hydroxymethyl)oxane-2,4,5-triol?
(3R,4R,5S,6R)-3-[[(Z)-hexadec-9-enyl]amino]-6-(hydroxymethyl)oxane-2,4,5-triol has a molecular weight of 401.59 g/mol, XLogP of 2.63, 16 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S,6R)-3-[[(Z)-hexadec-9-enyl]amino]-6-(hydroxymethyl)oxane-2,4,5-triol is sourced from PubChem (CID 140695065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).