(2R,5S)-5-amino-1,2,6,7-tetrahydroxyoctadecane-3,4-dione

C18H35NO6 — CID 90728942

IUPAC(2R,5S)-5-amino-1,2,6,7-tetrahydroxyoctadecane-3,4-dione
SMILESCCCCCCCCCCCC(O)C(O)[C@H](N)C(=O)C(=O)[C@H](O)CO
InChIInChI=1S/C18H35NO6/c1-2-3-4-5-6-7-8-9-10-11-13(21)16(23)15(19)18(25)17(24)14(22)12-20/h13-16,20-23H,2-12,19H2,1H3/t13?,14-,15+,16?/m1/s1
InChIKeySIDRLXKWKCSZGA-FYRZTWFESA-N
MW361.48 g/mol
LogP0.45
Rot. Bonds16

About (2R,5S)-5-amino-1,2,6,7-tetrahydroxyoctadecane-3,4-dione

(2R,5S)-5-amino-1,2,6,7-tetrahydroxyoctadecane-3,4-dione (PubChem CID 90728942) has the molecular formula C18H35NO6 and a molecular weight of 361.48 g/mol. Its IUPAC name is (2R,5S)-5-amino-1,2,6,7-tetrahydroxyoctadecane-3,4-dione.

Molecular Properties

Compound Name(2R,5S)-5-amino-1,2,6,7-tetrahydroxyoctadecane-3,4-dione
PubChem CID90728942
Molecular FormulaC18H35NO6
Molecular Weight361.48 g/mol
Exact Mass361.25
IUPAC Name(2R,5S)-5-amino-1,2,6,7-tetrahydroxyoctadecane-3,4-dione
SMILESCCCCCCCCCCCC(O)C(O)[C@H](N)C(=O)C(=O)[C@H](O)CO
InChIInChI=1S/C18H35NO6/c1-2-3-4-5-6-7-8-9-10-11-13(21)16(23)15(19)18(25)17(24)14(22)12-20/h13-16,20-23H,2-12,19H2,1H3/t13?,14-,15+,16?/m1/s1
InChIKeySIDRLXKWKCSZGA-FYRZTWFESA-N
XLogP0.45
TPSA141.08 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.48
LogP ≤ 50.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(2R,5S)-5-amino-1,2,6,7-tetrahydroxynonane-3,4-dione
CID 54171915
2-aminodocosane-1,3,4-triol
CID 73238284
(2R,3S)-2-aminooctadecane-1,3,4-triol
CID 123143330
(2S,3S,4S)-2-aminohexadecane-1,3,4-triol
CID 163003966
(2S,3R,4R,5R)-nonadecane-1,2,3,4,5-pentol
CID 135030850
3-amino-2,4,5-trihydroxynonadec-1-en-1-one
CID 176525471
2-hydroxy-N-(1,3,4-trihydroxytetradecan-2-yl)tetracosanamide
CID 138234145
2-hydroxy-N-(1,3,4-trihydroxyhenicosan-2-yl)heptacosanamide
CID 138267654
2-hydroxy-N-(1,3,4-trihydroxypentacosan-2-yl)nonacosanamide
CID 138207997
(2R)-2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]decanamide
CID 172866735
2-hydroxy-N-[(3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]octadecanamide
CID 102517280
2-hydroxy-N-(1,3,4-trihydroxyhexacosan-2-yl)tetratriacontanamide
CID 138228294

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-amino-1,2,6,7-tetrahydroxyoctadecane-3,4-dione?
The IUPAC name of (2R,5S)-5-amino-1,2,6,7-tetrahydroxyoctadecane-3,4-dione (CID 90728942) is (2R,5S)-5-amino-1,2,6,7-tetrahydroxyoctadecane-3,4-dione.
What is the SMILES notation for (2R,5S)-5-amino-1,2,6,7-tetrahydroxyoctadecane-3,4-dione?
The canonical SMILES for (2R,5S)-5-amino-1,2,6,7-tetrahydroxyoctadecane-3,4-dione is CCCCCCCCCCCC(O)C(O)[C@H](N)C(=O)C(=O)[C@H](O)CO.
What is the InChIKey of (2R,5S)-5-amino-1,2,6,7-tetrahydroxyoctadecane-3,4-dione?
The InChIKey is SIDRLXKWKCSZGA-FYRZTWFESA-N. The full InChI is InChI=1S/C18H35NO6/c1-2-3-4-5-6-7-8-9-10-11-13(21)16(23)15(19)18(25)17(24)14(22)12-20/h13-16,20-23H,2-12,19H2,1H3/t13?,14-,15+,16?/m1/s1.
What are the key properties of (2R,5S)-5-amino-1,2,6,7-tetrahydroxyoctadecane-3,4-dione?
(2R,5S)-5-amino-1,2,6,7-tetrahydroxyoctadecane-3,4-dione has a molecular weight of 361.48 g/mol, XLogP of 0.45, 16 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-5-amino-1,2,6,7-tetrahydroxyoctadecane-3,4-dione is sourced from PubChem (CID 90728942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).