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

C18H35NO5 — CID 11725129

IUPAC13-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-1-hydroxytridecan-5-one
SMILESO=C(CCCCO)CCCCCCCC[C@H]1N[C@H](CO)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H35NO5/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/h15-21,23-24H,1-13H2/t15-,16-,17-,18+/m1/s1
InChIKeyHLJOKJJUFIWVNY-TVFCKZIOSA-N
MW345.48 g/mol
LogP0.89
Rot. Bonds14

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

13-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-1-hydroxytridecan-5-one (PubChem CID 11725129) has the molecular formula C18H35NO5 and a molecular weight of 345.48 g/mol. Its IUPAC name is 13-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-1-hydroxytridecan-5-one.

Molecular Properties

Compound Name13-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-1-hydroxytridecan-5-one
PubChem CID11725129
Molecular FormulaC18H35NO5
Molecular Weight345.48 g/mol
Exact Mass345.25
IUPAC Name13-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-1-hydroxytridecan-5-one
SMILESO=C(CCCCO)CCCCCCCC[C@H]1N[C@H](CO)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H35NO5/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/h15-21,23-24H,1-13H2/t15-,16-,17-,18+/m1/s1
InChIKeyHLJOKJJUFIWVNY-TVFCKZIOSA-N
XLogP0.89
TPSA110.02 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.48
LogP ≤ 50.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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 13-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-1-hydroxytridecan-5-one?
The IUPAC name of 13-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-1-hydroxytridecan-5-one (CID 11725129) is 13-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-1-hydroxytridecan-5-one.
What is the SMILES notation for 13-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-1-hydroxytridecan-5-one?
The canonical SMILES for 13-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-1-hydroxytridecan-5-one is O=C(CCCCO)CCCCCCCC[C@H]1N[C@H](CO)[C@H](O)[C@@H]1O.
What is the InChIKey of 13-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-1-hydroxytridecan-5-one?
The InChIKey is HLJOKJJUFIWVNY-TVFCKZIOSA-N. The full InChI is InChI=1S/C18H35NO5/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/h15-21,23-24H,1-13H2/t15-,16-,17-,18+/m1/s1.
What are the key properties of 13-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-1-hydroxytridecan-5-one?
13-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-1-hydroxytridecan-5-one has a molecular weight of 345.48 g/mol, XLogP of 0.89, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-1-hydroxytridecan-5-one is sourced from PubChem (CID 11725129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).