(2S,3R)-2-amino-5,9,13,17-tetramethyloctadeca-8,16-diene-1,3,14-triol

C22H43NO3 — CID 91309229

IUPAC(2S,3R)-2-amino-5,9,13,17-tetramethyloctadeca-8,16-diene-1,3,14-triol
SMILESCC(C)=CCC(O)C(C)CCCC(C)=CCCC(C)C[C@@H](O)[C@@H](N)CO
InChIInChI=1S/C22H43NO3/c1-16(2)12-13-21(25)19(5)11-7-9-17(3)8-6-10-18(4)14-22(26)20(23)15-24/h8,12,18-22,24-26H,6-7,9-11,13-15,23H2,1-5H3/t18?,19?,20-,21?,22+/m0/s1
InChIKeyASNURABVVXFZSH-GDNNRGOZSA-N
MW369.59 g/mol
LogP3.94
Rot. Bonds14

About (2S,3R)-2-amino-5,9,13,17-tetramethyloctadeca-8,16-diene-1,3,14-triol

(2S,3R)-2-amino-5,9,13,17-tetramethyloctadeca-8,16-diene-1,3,14-triol (PubChem CID 91309229) has the molecular formula C22H43NO3 and a molecular weight of 369.59 g/mol. Its IUPAC name is (2S,3R)-2-amino-5,9,13,17-tetramethyloctadeca-8,16-diene-1,3,14-triol.

Molecular Properties

Compound Name(2S,3R)-2-amino-5,9,13,17-tetramethyloctadeca-8,16-diene-1,3,14-triol
PubChem CID91309229
Molecular FormulaC22H43NO3
Molecular Weight369.59 g/mol
Exact Mass369.32
IUPAC Name(2S,3R)-2-amino-5,9,13,17-tetramethyloctadeca-8,16-diene-1,3,14-triol
SMILESCC(C)=CCC(O)C(C)CCCC(C)=CCCC(C)C[C@@H](O)[C@@H](N)CO
InChIInChI=1S/C22H43NO3/c1-16(2)12-13-21(25)19(5)11-7-9-17(3)8-6-10-18(4)14-22(26)20(23)15-24/h8,12,18-22,24-26H,6-7,9-11,13-15,23H2,1-5H3/t18?,19?,20-,21?,22+/m0/s1
InChIKeyASNURABVVXFZSH-GDNNRGOZSA-N
XLogP3.94
TPSA86.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.59
LogP ≤ 53.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z,2R,3R)-2-aminohenicos-12-ene-1,3-diol
CID 146311960
(E)-2-aminooctadec-8-ene-1,3-diol
CID 14135864
(Z)-2-aminooctadec-8-ene-1,3-diol
CID 70684718
(8Z,d18:1) sphingosine
CID 42608348
Aplidiasphingosine
CID 42608352
(2S,3R)-2-aminooctadec-8-ene-1,3-diol
CID 56927685
(1S)-1-[(1S,4S)-4-[(3S,8Z)-5-[(1R)-1-aminoethyl]-8-(2-fluoroethylidene)-11-methyldodec-11-en-3-yl]cyclohex-2-en-1-yl]ethanol
CID 89393262
3,9-Diamino-4-ethyl-2-fluoro-6,7-dimethylnon-7-ene-2,5-diol
CID 91464035
2-Aminoicosa-11,14-diene-1,3-diol
CID 91231793
(2S)-2-aminohenicos-12-ene-1,3-diol
CID 123355710
(e)-(2s,3r)-2-Aminoicos-8-ene-1,3-diol
CID 129661787
(z)-(2s,3r)-2-Aminoicos-8-ene-1,3-diol
CID 129661799

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-amino-5,9,13,17-tetramethyloctadeca-8,16-diene-1,3,14-triol?
The IUPAC name of (2S,3R)-2-amino-5,9,13,17-tetramethyloctadeca-8,16-diene-1,3,14-triol (CID 91309229) is (2S,3R)-2-amino-5,9,13,17-tetramethyloctadeca-8,16-diene-1,3,14-triol.
What is the SMILES notation for (2S,3R)-2-amino-5,9,13,17-tetramethyloctadeca-8,16-diene-1,3,14-triol?
The canonical SMILES for (2S,3R)-2-amino-5,9,13,17-tetramethyloctadeca-8,16-diene-1,3,14-triol is CC(C)=CCC(O)C(C)CCCC(C)=CCCC(C)C[C@@H](O)[C@@H](N)CO.
What is the InChIKey of (2S,3R)-2-amino-5,9,13,17-tetramethyloctadeca-8,16-diene-1,3,14-triol?
The InChIKey is ASNURABVVXFZSH-GDNNRGOZSA-N. The full InChI is InChI=1S/C22H43NO3/c1-16(2)12-13-21(25)19(5)11-7-9-17(3)8-6-10-18(4)14-22(26)20(23)15-24/h8,12,18-22,24-26H,6-7,9-11,13-15,23H2,1-5H3/t18?,19?,20-,21?,22+/m0/s1.
What are the key properties of (2S,3R)-2-amino-5,9,13,17-tetramethyloctadeca-8,16-diene-1,3,14-triol?
(2S,3R)-2-amino-5,9,13,17-tetramethyloctadeca-8,16-diene-1,3,14-triol has a molecular weight of 369.59 g/mol, XLogP of 3.94, 14 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-amino-5,9,13,17-tetramethyloctadeca-8,16-diene-1,3,14-triol is sourced from PubChem (CID 91309229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).