(2R,3R,4R,5S)-6-[methyl-[(Z)-octadec-9-enyl]amino]hexane-1,2,3,4,5-pentol

C25H51NO5 — CID 90018499

IUPAC(2R,3R,4R,5S)-6-[methyl-[(Z)-octadec-9-enyl]amino]hexane-1,2,3,4,5-pentol
SMILESCCCCCCCC/C=C\CCCCCCCCN(C)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C25H51NO5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(2)20-22(28)24(30)25(31)23(29)21-27/h10-11,22-25,27-31H,3-9,12-21H2,1-2H3/b11-10-/t22-,23+,24+,25+/m0/s1
InChIKeyQNNDIEDWGDMQSN-XISRHIFPSA-N
MW445.69 g/mol
LogP3.39
Rot. Bonds22

About (2R,3R,4R,5S)-6-[methyl-[(Z)-octadec-9-enyl]amino]hexane-1,2,3,4,5-pentol

(2R,3R,4R,5S)-6-[methyl-[(Z)-octadec-9-enyl]amino]hexane-1,2,3,4,5-pentol (PubChem CID 90018499) has the molecular formula C25H51NO5 and a molecular weight of 445.69 g/mol. Its IUPAC name is (2R,3R,4R,5S)-6-[methyl-[(Z)-octadec-9-enyl]amino]hexane-1,2,3,4,5-pentol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-6-[methyl-[(Z)-octadec-9-enyl]amino]hexane-1,2,3,4,5-pentol
PubChem CID90018499
Molecular FormulaC25H51NO5
Molecular Weight445.69 g/mol
Exact Mass445.38
IUPAC Name(2R,3R,4R,5S)-6-[methyl-[(Z)-octadec-9-enyl]amino]hexane-1,2,3,4,5-pentol
SMILESCCCCCCCC/C=C\CCCCCCCCN(C)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C25H51NO5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(2)20-22(28)24(30)25(31)23(29)21-27/h10-11,22-25,27-31H,3-9,12-21H2,1-2H3/b11-10-/t22-,23+,24+,25+/m0/s1
InChIKeyQNNDIEDWGDMQSN-XISRHIFPSA-N
XLogP3.39
TPSA104.39 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.69
LogP ≤ 53.39
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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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-6-[methyl-[(Z)-octadec-9-enyl]amino]hexane-1,2,3,4,5-pentol?
The IUPAC name of (2R,3R,4R,5S)-6-[methyl-[(Z)-octadec-9-enyl]amino]hexane-1,2,3,4,5-pentol (CID 90018499) is (2R,3R,4R,5S)-6-[methyl-[(Z)-octadec-9-enyl]amino]hexane-1,2,3,4,5-pentol.
What is the SMILES notation for (2R,3R,4R,5S)-6-[methyl-[(Z)-octadec-9-enyl]amino]hexane-1,2,3,4,5-pentol?
The canonical SMILES for (2R,3R,4R,5S)-6-[methyl-[(Z)-octadec-9-enyl]amino]hexane-1,2,3,4,5-pentol is CCCCCCCC/C=C\CCCCCCCCN(C)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (2R,3R,4R,5S)-6-[methyl-[(Z)-octadec-9-enyl]amino]hexane-1,2,3,4,5-pentol?
The InChIKey is QNNDIEDWGDMQSN-XISRHIFPSA-N. The full InChI is InChI=1S/C25H51NO5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(2)20-22(28)24(30)25(31)23(29)21-27/h10-11,22-25,27-31H,3-9,12-21H2,1-2H3/b11-10-/t22-,23+,24+,25+/m0/s1.
What are the key properties of (2R,3R,4R,5S)-6-[methyl-[(Z)-octadec-9-enyl]amino]hexane-1,2,3,4,5-pentol?
(2R,3R,4R,5S)-6-[methyl-[(Z)-octadec-9-enyl]amino]hexane-1,2,3,4,5-pentol has a molecular weight of 445.69 g/mol, XLogP of 3.39, 22 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-6-[methyl-[(Z)-octadec-9-enyl]amino]hexane-1,2,3,4,5-pentol is sourced from PubChem (CID 90018499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).