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

C18H35NO6 — CID 10808575

IUPAC(13R)-13-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-1,13-dihydroxytridecan-4-one
SMILESO=C(CCCO)CCCCCCCC[C@@H](O)[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C18H35NO6/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/h14-21,23-25H,1-12H2/t14-,15-,16-,17-,18-/m1/s1
InChIKeySXHZDGBIKMHEFL-DUQPFJRNSA-N
MW361.48 g/mol
LogP-0.14
Rot. Bonds14

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

(13R)-13-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-1,13-dihydroxytridecan-4-one (PubChem CID 10808575) has the molecular formula C18H35NO6 and a molecular weight of 361.48 g/mol. Its IUPAC name is (13R)-13-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-1,13-dihydroxytridecan-4-one.

Molecular Properties

Compound Name(13R)-13-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-1,13-dihydroxytridecan-4-one
PubChem CID10808575
Molecular FormulaC18H35NO6
Molecular Weight361.48 g/mol
Exact Mass361.25
IUPAC Name(13R)-13-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-1,13-dihydroxytridecan-4-one
SMILESO=C(CCCO)CCCCCCCC[C@@H](O)[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C18H35NO6/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/h14-21,23-25H,1-12H2/t14-,15-,16-,17-,18-/m1/s1
InChIKeySXHZDGBIKMHEFL-DUQPFJRNSA-N
XLogP-0.14
TPSA130.25 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.48
LogP ≤ 5-0.14
H-Bond Donors ≤ 56
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 (13R)-13-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-1,13-dihydroxytridecan-4-one?
The IUPAC name of (13R)-13-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-1,13-dihydroxytridecan-4-one (CID 10808575) is (13R)-13-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-1,13-dihydroxytridecan-4-one.
What is the SMILES notation for (13R)-13-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-1,13-dihydroxytridecan-4-one?
The canonical SMILES for (13R)-13-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-1,13-dihydroxytridecan-4-one is O=C(CCCO)CCCCCCCC[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]-1,13-dihydroxytridecan-4-one?
The InChIKey is SXHZDGBIKMHEFL-DUQPFJRNSA-N. The full InChI is InChI=1S/C18H35NO6/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/h14-21,23-25H,1-12H2/t14-,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]-1,13-dihydroxytridecan-4-one?
(13R)-13-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-1,13-dihydroxytridecan-4-one has a molecular weight of 361.48 g/mol, XLogP of -0.14, 14 rotatable bonds, 6 hydrogen bond donors, and 7 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]-1,13-dihydroxytridecan-4-one is sourced from PubChem (CID 10808575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).