(1S,2S,4R)-4-[(2S,3S,4R)-2-amino-3,4-dihydroxyoctadecoxy]-6-methylcyclohexane-1,2,3-triol

C25H51NO6 — CID 59229561

IUPAC(1S,2S,4R)-4-[(2S,3S,4R)-2-amino-3,4-dihydroxyoctadecoxy]-6-methylcyclohexane-1,2,3-triol
SMILESCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](N)CO[C@@H]1CC(C)[C@H](O)[C@H](O)C1O
InChIInChI=1S/C25H51NO6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-20(27)23(29)19(26)17-32-21-16-18(2)22(28)25(31)24(21)30/h18-25,27-31H,3-17,26H2,1-2H3/t18?,19-,20+,21+,22-,23-,24?,25-/m0/s1
InChIKeyKBGQBGAKLCKYSM-NUOCLVPKSA-N
MW461.68 g/mol
LogP2.63
Rot. Bonds18

About (1S,2S,4R)-4-[(2S,3S,4R)-2-amino-3,4-dihydroxyoctadecoxy]-6-methylcyclohexane-1,2,3-triol

(1S,2S,4R)-4-[(2S,3S,4R)-2-amino-3,4-dihydroxyoctadecoxy]-6-methylcyclohexane-1,2,3-triol (PubChem CID 59229561) has the molecular formula C25H51NO6 and a molecular weight of 461.68 g/mol. Its IUPAC name is (1S,2S,4R)-4-[(2S,3S,4R)-2-amino-3,4-dihydroxyoctadecoxy]-6-methylcyclohexane-1,2,3-triol.

Molecular Properties

Compound Name(1S,2S,4R)-4-[(2S,3S,4R)-2-amino-3,4-dihydroxyoctadecoxy]-6-methylcyclohexane-1,2,3-triol
PubChem CID59229561
Molecular FormulaC25H51NO6
Molecular Weight461.68 g/mol
Exact Mass461.37
IUPAC Name(1S,2S,4R)-4-[(2S,3S,4R)-2-amino-3,4-dihydroxyoctadecoxy]-6-methylcyclohexane-1,2,3-triol
SMILESCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](N)CO[C@@H]1CC(C)[C@H](O)[C@H](O)C1O
InChIInChI=1S/C25H51NO6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-20(27)23(29)19(26)17-32-21-16-18(2)22(28)25(31)24(21)30/h18-25,27-31H,3-17,26H2,1-2H3/t18?,19-,20+,21+,22-,23-,24?,25-/m0/s1
InChIKeyKBGQBGAKLCKYSM-NUOCLVPKSA-N
XLogP2.63
TPSA136.40 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.68
LogP ≤ 52.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R)-4-[(2S,3S,4R)-2-amino-3,4-dihydroxyoctadecoxy]-6-methylcyclohexane-1,2,3-triol?
The IUPAC name of (1S,2S,4R)-4-[(2S,3S,4R)-2-amino-3,4-dihydroxyoctadecoxy]-6-methylcyclohexane-1,2,3-triol (CID 59229561) is (1S,2S,4R)-4-[(2S,3S,4R)-2-amino-3,4-dihydroxyoctadecoxy]-6-methylcyclohexane-1,2,3-triol.
What is the SMILES notation for (1S,2S,4R)-4-[(2S,3S,4R)-2-amino-3,4-dihydroxyoctadecoxy]-6-methylcyclohexane-1,2,3-triol?
The canonical SMILES for (1S,2S,4R)-4-[(2S,3S,4R)-2-amino-3,4-dihydroxyoctadecoxy]-6-methylcyclohexane-1,2,3-triol is CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](N)CO[C@@H]1CC(C)[C@H](O)[C@H](O)C1O.
What is the InChIKey of (1S,2S,4R)-4-[(2S,3S,4R)-2-amino-3,4-dihydroxyoctadecoxy]-6-methylcyclohexane-1,2,3-triol?
The InChIKey is KBGQBGAKLCKYSM-NUOCLVPKSA-N. The full InChI is InChI=1S/C25H51NO6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-20(27)23(29)19(26)17-32-21-16-18(2)22(28)25(31)24(21)30/h18-25,27-31H,3-17,26H2,1-2H3/t18?,19-,20+,21+,22-,23-,24?,25-/m0/s1.
What are the key properties of (1S,2S,4R)-4-[(2S,3S,4R)-2-amino-3,4-dihydroxyoctadecoxy]-6-methylcyclohexane-1,2,3-triol?
(1S,2S,4R)-4-[(2S,3S,4R)-2-amino-3,4-dihydroxyoctadecoxy]-6-methylcyclohexane-1,2,3-triol has a molecular weight of 461.68 g/mol, XLogP of 2.63, 18 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R)-4-[(2S,3S,4R)-2-amino-3,4-dihydroxyoctadecoxy]-6-methylcyclohexane-1,2,3-triol is sourced from PubChem (CID 59229561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).