2-(9,13-dihydroxytridecyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol

C18H37NO5 — CID 85292330

IUPAC2-(9,13-dihydroxytridecyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol
SMILESOCCCCC(O)CCCCCCCCC1NC(CO)C(O)C1O
InChIInChI=1S/C18H37NO5/c20-12-8-7-10-14(22)9-5-3-1-2-4-6-11-15-17(23)18(24)16(13-21)19-15/h14-24H,1-13H2
InChIKeyRESBTRYGXXYJTJ-UHFFFAOYSA-N
MW347.50 g/mol
LogP0.69
Rot. Bonds14

About 2-(9,13-dihydroxytridecyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol

2-(9,13-dihydroxytridecyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol (PubChem CID 85292330) has the molecular formula C18H37NO5 and a molecular weight of 347.50 g/mol. Its IUPAC name is 2-(9,13-dihydroxytridecyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol.

Molecular Properties

Compound Name2-(9,13-dihydroxytridecyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol
PubChem CID85292330
Molecular FormulaC18H37NO5
Molecular Weight347.50 g/mol
Exact Mass347.27
IUPAC Name2-(9,13-dihydroxytridecyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol
SMILESOCCCCC(O)CCCCCCCCC1NC(CO)C(O)C1O
InChIInChI=1S/C18H37NO5/c20-12-8-7-10-14(22)9-5-3-1-2-4-6-11-15-17(23)18(24)16(13-21)19-15/h14-24H,1-13H2
InChIKeyRESBTRYGXXYJTJ-UHFFFAOYSA-N
XLogP0.69
TPSA113.18 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.50
LogP ≤ 50.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,5-Dideoxy-2,5-Imino-D-Mannitol
CID 124702
2,5-Dideoxy-2,5-Imino-D-Glucitol
CID 11073745
2,5-dideoxy-2,5-imino-D-altritol
CID 10261406
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,3S,4R)-2-[(1S)-1,2-dihydroxyethyl]pyrrolidine-3,4-diol
CID 456279
(2R,3R,4R,5R)-2-[(1S)-1,2-dihydroxyethyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol
CID 10198040
Broussonetine F
CID 10666310
Broussonetine E
CID 10808575
(13R)-13-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]tridecane-1,2,7,9,13-pentol
CID 11773821
(2S,3S,4S,5S)-2-ethyl-5-(hydroxymethyl)pyrrolidine-3,4-diol
CID 44227582

Frequently Asked Questions

What is the IUPAC name of 2-(9,13-dihydroxytridecyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol?
The IUPAC name of 2-(9,13-dihydroxytridecyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol (CID 85292330) is 2-(9,13-dihydroxytridecyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol.
What is the SMILES notation for 2-(9,13-dihydroxytridecyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol?
The canonical SMILES for 2-(9,13-dihydroxytridecyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol is OCCCCC(O)CCCCCCCCC1NC(CO)C(O)C1O.
What is the InChIKey of 2-(9,13-dihydroxytridecyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol?
The InChIKey is RESBTRYGXXYJTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37NO5/c20-12-8-7-10-14(22)9-5-3-1-2-4-6-11-15-17(23)18(24)16(13-21)19-15/h14-24H,1-13H2.
What are the key properties of 2-(9,13-dihydroxytridecyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol?
2-(9,13-dihydroxytridecyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol has a molecular weight of 347.50 g/mol, XLogP of 0.69, 14 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9,13-dihydroxytridecyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol is sourced from PubChem (CID 85292330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).