(2R,3S)-2-aminooctadecane-1,3,4-triol

C18H39NO3 — CID 123143330

IUPAC(2R,3S)-2-aminooctadecane-1,3,4-triol
SMILESCCCCCCCCCCCCCCC(O)[C@@H](O)[C@H](N)CO
InChIInChI=1S/C18H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20/h16-18,20-22H,2-15,19H2,1H3/t16-,17?,18+/m1/s1
InChIKeyAERBNCYCJBRYDG-BLAYRMRBSA-N
MW317.51 g/mol
LogP3.12
Rot. Bonds16

About (2R,3S)-2-aminooctadecane-1,3,4-triol

(2R,3S)-2-aminooctadecane-1,3,4-triol (PubChem CID 123143330) has the molecular formula C18H39NO3 and a molecular weight of 317.51 g/mol. Its IUPAC name is (2R,3S)-2-aminooctadecane-1,3,4-triol.

Molecular Properties

Compound Name(2R,3S)-2-aminooctadecane-1,3,4-triol
PubChem CID123143330
Molecular FormulaC18H39NO3
Molecular Weight317.51 g/mol
Exact Mass317.29
IUPAC Name(2R,3S)-2-aminooctadecane-1,3,4-triol
SMILESCCCCCCCCCCCCCCC(O)[C@@H](O)[C@H](N)CO
InChIInChI=1S/C18H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20/h16-18,20-22H,2-15,19H2,1H3/t16-,17?,18+/m1/s1
InChIKeyAERBNCYCJBRYDG-BLAYRMRBSA-N
XLogP3.12
TPSA86.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.51
LogP ≤ 53.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-aminodocosane-1,3,4-triol
CID 73238284
(2S,3S,4S)-2-aminohexadecane-1,3,4-triol
CID 163003966
(2S)-2-aminopentadecane-1,3-diol
CID 71424335
2-aminopentadecane-1,3-diol
CID 56979816
(2S,3R)-2-aminodocosane-1,3-diol
CID 10247786
(2S,3S,4R)-2-aminooctadec-8-ene-1,3,4-triol
CID 57184518
(2S,3R,4R,5R)-nonadecane-1,2,3,4,5-pentol
CID 135030850
(2S,3S)-3-aminoheptadecane-1,2-diol
CID 10085469
13-aminoheptacosan-12-ol
CID 118194809
2-aminooctadecane-1,3,4-triol;2-hydroxybenzoic acid
CID 73034018
2-aminooctadecane-1,3,4-triol;(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid
CID 175410541
(2S,3R)-2-aminooctadecane-1,3-diol;(2S,3S,4R)-2-aminooctadecane-1,3,4-triol;(E,2S,3R)-2-aminooctadec-4-ene-1,3-diol;(E,2S,3R,6R)-2-aminooctadec-4-ene-1,3,6-triol
CID 159496210

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-aminooctadecane-1,3,4-triol?
The IUPAC name of (2R,3S)-2-aminooctadecane-1,3,4-triol (CID 123143330) is (2R,3S)-2-aminooctadecane-1,3,4-triol.
What is the SMILES notation for (2R,3S)-2-aminooctadecane-1,3,4-triol?
The canonical SMILES for (2R,3S)-2-aminooctadecane-1,3,4-triol is CCCCCCCCCCCCCCC(O)[C@@H](O)[C@H](N)CO.
What is the InChIKey of (2R,3S)-2-aminooctadecane-1,3,4-triol?
The InChIKey is AERBNCYCJBRYDG-BLAYRMRBSA-N. The full InChI is InChI=1S/C18H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20/h16-18,20-22H,2-15,19H2,1H3/t16-,17?,18+/m1/s1.
What are the key properties of (2R,3S)-2-aminooctadecane-1,3,4-triol?
(2R,3S)-2-aminooctadecane-1,3,4-triol has a molecular weight of 317.51 g/mol, XLogP of 3.12, 16 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-aminooctadecane-1,3,4-triol is sourced from PubChem (CID 123143330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).