(2S,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienoxy]pentyl]piperidine-3,4,5-triol

C27H49NO5 — CID 118719897

IUPAC(2S,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienoxy]pentyl]piperidine-3,4,5-triol
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CCOCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@@H]1CO
InChIInChI=1S/C27H49NO5/c1-21(2)11-8-12-22(3)13-9-14-23(4)15-10-18-33-17-7-5-6-16-28-19-25(30)27(32)26(31)24(28)20-29/h11,13,15,24-27,29-32H,5-10,12,14,16-20H2,1-4H3/b22-13+,23-15+/t24-,25-,26+,27+/m0/s1
InChIKeyNPVJKFWTZRIYHO-ROSHKRJISA-N
MW467.69 g/mol
LogP3.74
Rot. Bonds16

About (2S,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienoxy]pentyl]piperidine-3,4,5-triol

(2S,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienoxy]pentyl]piperidine-3,4,5-triol (PubChem CID 118719897) has the molecular formula C27H49NO5 and a molecular weight of 467.69 g/mol. Its IUPAC name is (2S,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienoxy]pentyl]piperidine-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienoxy]pentyl]piperidine-3,4,5-triol
PubChem CID118719897
Molecular FormulaC27H49NO5
Molecular Weight467.69 g/mol
Exact Mass467.36
IUPAC Name(2S,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienoxy]pentyl]piperidine-3,4,5-triol
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CCOCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@@H]1CO
InChIInChI=1S/C27H49NO5/c1-21(2)11-8-12-22(3)13-9-14-23(4)15-10-18-33-17-7-5-6-16-28-19-25(30)27(32)26(31)24(28)20-29/h11,13,15,24-27,29-32H,5-10,12,14,16-20H2,1-4H3/b22-13+,23-15+/t24-,25-,26+,27+/m0/s1
InChIKeyNPVJKFWTZRIYHO-ROSHKRJISA-N
XLogP3.74
TPSA93.39 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.69
LogP ≤ 53.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienoxy]pentyl]piperidine-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienoxy]pentyl]piperidine-3,4,5-triol (CID 118719897) is (2S,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienoxy]pentyl]piperidine-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienoxy]pentyl]piperidine-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienoxy]pentyl]piperidine-3,4,5-triol is CC(C)=CCC/C(C)=C/CC/C(C)=C/CCOCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@@H]1CO.
What is the InChIKey of (2S,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienoxy]pentyl]piperidine-3,4,5-triol?
The InChIKey is NPVJKFWTZRIYHO-ROSHKRJISA-N. The full InChI is InChI=1S/C27H49NO5/c1-21(2)11-8-12-22(3)13-9-14-23(4)15-10-18-33-17-7-5-6-16-28-19-25(30)27(32)26(31)24(28)20-29/h11,13,15,24-27,29-32H,5-10,12,14,16-20H2,1-4H3/b22-13+,23-15+/t24-,25-,26+,27+/m0/s1.
What are the key properties of (2S,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienoxy]pentyl]piperidine-3,4,5-triol?
(2S,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienoxy]pentyl]piperidine-3,4,5-triol has a molecular weight of 467.69 g/mol, XLogP of 3.74, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S)-2-(hydroxymethyl)-1-[5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienoxy]pentyl]piperidine-3,4,5-triol is sourced from PubChem (CID 118719897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).