(13R)-13-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]tridecane-1,2,7,9,13-pentol

C18H37NO8 — CID 11773821

IUPAC(13R)-13-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]tridecane-1,2,7,9,13-pentol
SMILESOCC(O)CCCCC(O)CC(O)CCC[C@@H](O)[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C18H37NO8/c20-9-13(24)5-2-1-4-11(22)8-12(23)6-3-7-15(25)16-18(27)17(26)14(10-21)19-16/h11-27H,1-10H2/t11?,12?,13?,14-,15-,16-,17-,18-/m1/s1
InChIKeyABLRAGJKLQYRRX-LXHJOMHSSA-N
MW395.49 g/mol
LogP-2.40
Rot. Bonds14

About (13R)-13-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]tridecane-1,2,7,9,13-pentol

(13R)-13-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]tridecane-1,2,7,9,13-pentol (PubChem CID 11773821) has the molecular formula C18H37NO8 and a molecular weight of 395.49 g/mol. Its IUPAC name is (13R)-13-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]tridecane-1,2,7,9,13-pentol.

Molecular Properties

Compound Name(13R)-13-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]tridecane-1,2,7,9,13-pentol
PubChem CID11773821
Molecular FormulaC18H37NO8
Molecular Weight395.49 g/mol
Exact Mass395.25
IUPAC Name(13R)-13-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]tridecane-1,2,7,9,13-pentol
SMILESOCC(O)CCCCC(O)CC(O)CCC[C@@H](O)[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C18H37NO8/c20-9-13(24)5-2-1-4-11(22)8-12(23)6-3-7-15(25)16-18(27)17(26)14(10-21)19-16/h11-27H,1-10H2/t11?,12?,13?,14-,15-,16-,17-,18-/m1/s1
InChIKeyABLRAGJKLQYRRX-LXHJOMHSSA-N
XLogP-2.40
TPSA173.87 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.49
LogP ≤ 5-2.40
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2,5-Imino-2,5,6-Trideoxy-D-Manno-Heptitol
CID 10374978
2,5-dideoxy-2,5-imino-dl-glycero-D-manno-heptitol
CID 13005892
(2S,3S,4S,5S)-2-heptyl-5-(hydroxymethyl)pyrrolidine-3,4-diol
CID 52939731
(2R,3R,4R,5R)-2-[(1S)-1,2-dihydroxyethyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol
CID 10198040
(2R,3S,4R)-2-[(1S)-1,2-dihydroxyethyl]pyrrolidine-3,4-diol
CID 456279
(2S,3S,4S,5S)-2-ethyl-5-(hydroxymethyl)pyrrolidine-3,4-diol
CID 44227582
(2S,3S,4S,5S)-2-(hydroxymethyl)-5-propylpyrrolidine-3,4-diol
CID 44227583
(2S,3S,4S,5S)-2-butyl-5-(hydroxymethyl)pyrrolidine-3,4-diol
CID 44227584
(2S,3S,4S,5S)-2-(hydroxymethyl)-5-octylpyrrolidine-3,4-diol
CID 51003570
(2S,3S,4S,5S)-2-hexyl-5-(hydroxymethyl)pyrrolidine-3,4-diol
CID 52939606
(2S,3S,4S,5S)-2-(hydroxymethyl)-5-pentylpyrrolidine-3,4-diol
CID 52939732
(2S,3S,4S,5S)-2-(hydroxymethyl)-5-nonylpyrrolidine-3,4-diol
CID 52939735

Frequently Asked Questions

What is the IUPAC name of (13R)-13-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]tridecane-1,2,7,9,13-pentol?
The IUPAC name of (13R)-13-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]tridecane-1,2,7,9,13-pentol (CID 11773821) is (13R)-13-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]tridecane-1,2,7,9,13-pentol.
What is the SMILES notation for (13R)-13-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]tridecane-1,2,7,9,13-pentol?
The canonical SMILES for (13R)-13-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]tridecane-1,2,7,9,13-pentol is OCC(O)CCCCC(O)CC(O)CCC[C@@H](O)[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of (13R)-13-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]tridecane-1,2,7,9,13-pentol?
The InChIKey is ABLRAGJKLQYRRX-LXHJOMHSSA-N. The full InChI is InChI=1S/C18H37NO8/c20-9-13(24)5-2-1-4-11(22)8-12(23)6-3-7-15(25)16-18(27)17(26)14(10-21)19-16/h11-27H,1-10H2/t11?,12?,13?,14-,15-,16-,17-,18-/m1/s1.
What are the key properties of (13R)-13-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]tridecane-1,2,7,9,13-pentol?
(13R)-13-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]tridecane-1,2,7,9,13-pentol has a molecular weight of 395.49 g/mol, XLogP of -2.40, 14 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (13R)-13-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]tridecane-1,2,7,9,13-pentol is sourced from PubChem (CID 11773821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).