(4S,13R)-13-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]tridecane-1,4,13-triol

C18H37NO6 — CID 10832551

IUPAC(4S,13R)-13-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]tridecane-1,4,13-triol
SMILESOCCC[C@@H](O)CCCCCCCC[C@@H](O)[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C18H37NO6/c20-11-7-9-13(22)8-5-3-1-2-4-6-10-15(23)16-18(25)17(24)14(12-21)19-16/h13-25H,1-12H2/t13-,14+,15+,16+,17+,18+/m0/s1
InChIKeyRLBPSCXQOMYGEN-IWGURSETSA-N
MW363.50 g/mol
LogP-0.34
Rot. Bonds14

About (4S,13R)-13-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]tridecane-1,4,13-triol

(4S,13R)-13-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]tridecane-1,4,13-triol (PubChem CID 10832551) has the molecular formula C18H37NO6 and a molecular weight of 363.50 g/mol. Its IUPAC name is (4S,13R)-13-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]tridecane-1,4,13-triol.

Molecular Properties

Compound Name(4S,13R)-13-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]tridecane-1,4,13-triol
PubChem CID10832551
Molecular FormulaC18H37NO6
Molecular Weight363.50 g/mol
Exact Mass363.26
IUPAC Name(4S,13R)-13-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]tridecane-1,4,13-triol
SMILESOCCC[C@@H](O)CCCCCCCC[C@@H](O)[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C18H37NO6/c20-11-7-9-13(22)8-5-3-1-2-4-6-10-15(23)16-18(25)17(24)14(12-21)19-16/h13-25H,1-12H2/t13-,14+,15+,16+,17+,18+/m0/s1
InChIKeyRLBPSCXQOMYGEN-IWGURSETSA-N
XLogP-0.34
TPSA133.41 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.50
LogP ≤ 5-0.34
H-Bond Donors ≤ 57
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 (4S,13R)-13-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]tridecane-1,4,13-triol?
The IUPAC name of (4S,13R)-13-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]tridecane-1,4,13-triol (CID 10832551) is (4S,13R)-13-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]tridecane-1,4,13-triol.
What is the SMILES notation for (4S,13R)-13-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]tridecane-1,4,13-triol?
The canonical SMILES for (4S,13R)-13-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]tridecane-1,4,13-triol is OCCC[C@@H](O)CCCCCCCC[C@@H](O)[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of (4S,13R)-13-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]tridecane-1,4,13-triol?
The InChIKey is RLBPSCXQOMYGEN-IWGURSETSA-N. The full InChI is InChI=1S/C18H37NO6/c20-11-7-9-13(22)8-5-3-1-2-4-6-10-15(23)16-18(25)17(24)14(12-21)19-16/h13-25H,1-12H2/t13-,14+,15+,16+,17+,18+/m0/s1.
What are the key properties of (4S,13R)-13-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]tridecane-1,4,13-triol?
(4S,13R)-13-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]tridecane-1,4,13-triol has a molecular weight of 363.50 g/mol, XLogP of -0.34, 14 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,13R)-13-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]tridecane-1,4,13-triol is sourced from PubChem (CID 10832551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).