(2S,3R)-2-(hexadec-9-enylamino)octadecane-1,3-diol

C34H69NO2 — CID 57268727

IUPAC(2S,3R)-2-(hexadec-9-enylamino)octadecane-1,3-diol
SMILESCCCCCCC=CCCCCCCCCN[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC
InChIInChI=1S/C34H69NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-33(32-36)34(37)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13,15,33-37H,3-12,14,16-32H2,1-2H3/t33-,34+/m0/s1
InChIKeyZUGZEEFURMFKDR-SZAHLOSFSA-N
MW523.93 g/mol
LogP10.04
Rot. Bonds31

About (2S,3R)-2-(hexadec-9-enylamino)octadecane-1,3-diol

(2S,3R)-2-(hexadec-9-enylamino)octadecane-1,3-diol (PubChem CID 57268727) has the molecular formula C34H69NO2 and a molecular weight of 523.93 g/mol. Its IUPAC name is (2S,3R)-2-(hexadec-9-enylamino)octadecane-1,3-diol.

Molecular Properties

Compound Name(2S,3R)-2-(hexadec-9-enylamino)octadecane-1,3-diol
PubChem CID57268727
Molecular FormulaC34H69NO2
Molecular Weight523.93 g/mol
Exact Mass523.53
IUPAC Name(2S,3R)-2-(hexadec-9-enylamino)octadecane-1,3-diol
SMILESCCCCCCC=CCCCCCCCCN[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC
InChIInChI=1S/C34H69NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-33(32-36)34(37)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13,15,33-37H,3-12,14,16-32H2,1-2H3/t33-,34+/m0/s1
InChIKeyZUGZEEFURMFKDR-SZAHLOSFSA-N
XLogP10.04
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds31
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.93
LogP ≤ 510.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

9-Octadecenamide, N-[2-hydroxy-1-(hydroxymethyl)heptadecyl]-, (9Z)-
CID 6442401
N-(15Z-tetracosenoyl)-sphinganine
CID 5283576
N-(9Z-octadecenoyl)-sphinganine
CID 6442676
Cer(d18:0/26:1(17Z))
CID 5283578
Leucettamol A
CID 9984898
Cer(d18:0/18:1(11Z))
CID 53481047
(Z,2R,3R)-2-aminotetradec-7-ene-1,3-diol
CID 10562206
N-Octylsphingosine
CID 16759361
(2R,3S,5Z,8Z,11Z,14Z,17Z,20Z,28S,29R)-2,29-diaminotriaconta-5,8,11,14,17,20-hexaene-3,28-diol
CID 44570361
Cer(d18:0/22:1(13Z))
CID 53481048
N-arachidonoylsphinganine
CID 89327351
(9z)-2-Amino-docos-9-ene-1,3,13,14-tetraol
CID 129850883

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-(hexadec-9-enylamino)octadecane-1,3-diol?
The IUPAC name of (2S,3R)-2-(hexadec-9-enylamino)octadecane-1,3-diol (CID 57268727) is (2S,3R)-2-(hexadec-9-enylamino)octadecane-1,3-diol.
What is the SMILES notation for (2S,3R)-2-(hexadec-9-enylamino)octadecane-1,3-diol?
The canonical SMILES for (2S,3R)-2-(hexadec-9-enylamino)octadecane-1,3-diol is CCCCCCC=CCCCCCCCCN[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC.
What is the InChIKey of (2S,3R)-2-(hexadec-9-enylamino)octadecane-1,3-diol?
The InChIKey is ZUGZEEFURMFKDR-SZAHLOSFSA-N. The full InChI is InChI=1S/C34H69NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-33(32-36)34(37)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13,15,33-37H,3-12,14,16-32H2,1-2H3/t33-,34+/m0/s1.
What are the key properties of (2S,3R)-2-(hexadec-9-enylamino)octadecane-1,3-diol?
(2S,3R)-2-(hexadec-9-enylamino)octadecane-1,3-diol has a molecular weight of 523.93 g/mol, XLogP of 10.04, 31 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-(hexadec-9-enylamino)octadecane-1,3-diol is sourced from PubChem (CID 57268727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).