[(13R)-13-[(5R,6R,7R,7aR)-6,7-dihydroxy-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-13-hydroxy-5-oxotridecyl] acetate

C21H35NO8 — CID 11796834

IUPAC[(13R)-13-[(5R,6R,7R,7aR)-6,7-dihydroxy-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-13-hydroxy-5-oxotridecyl] acetate
SMILESCC(=O)OCCCCC(=O)CCCCCCC[C@@H](O)[C@@H]1[C@@H](O)[C@H](O)[C@H]2COC(=O)N12
InChIInChI=1S/C21H35NO8/c1-14(23)29-12-8-7-10-15(24)9-5-3-2-4-6-11-17(25)18-20(27)19(26)16-13-30-21(28)22(16)18/h16-20,25-27H,2-13H2,1H3/t16-,17-,18-,19-,20-/m1/s1
InChIKeyNTJIHIMLOKPRSA-LASHMREHSA-N
MW429.51 g/mol
LogP1.31
Rot. Bonds14

About [(13R)-13-[(5R,6R,7R,7aR)-6,7-dihydroxy-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-13-hydroxy-5-oxotridecyl] acetate

[(13R)-13-[(5R,6R,7R,7aR)-6,7-dihydroxy-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-13-hydroxy-5-oxotridecyl] acetate (PubChem CID 11796834) has the molecular formula C21H35NO8 and a molecular weight of 429.51 g/mol. Its IUPAC name is [(13R)-13-[(5R,6R,7R,7aR)-6,7-dihydroxy-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-13-hydroxy-5-oxotridecyl] acetate.

Molecular Properties

Compound Name[(13R)-13-[(5R,6R,7R,7aR)-6,7-dihydroxy-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-13-hydroxy-5-oxotridecyl] acetate
PubChem CID11796834
Molecular FormulaC21H35NO8
Molecular Weight429.51 g/mol
Exact Mass429.24
IUPAC Name[(13R)-13-[(5R,6R,7R,7aR)-6,7-dihydroxy-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-13-hydroxy-5-oxotridecyl] acetate
SMILESCC(=O)OCCCCC(=O)CCCCCCC[C@@H](O)[C@@H]1[C@@H](O)[C@H](O)[C@H]2COC(=O)N12
InChIInChI=1S/C21H35NO8/c1-14(23)29-12-8-7-10-15(24)9-5-3-2-4-6-11-17(25)18-20(27)19(26)16-13-30-21(28)22(16)18/h16-20,25-27H,2-13H2,1H3/t16-,17-,18-,19-,20-/m1/s1
InChIKeyNTJIHIMLOKPRSA-LASHMREHSA-N
XLogP1.31
TPSA133.60 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.51
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(13R)-13-[(5R,6R,7R,7aR)-6,7-dihydroxy-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-13-hydroxy-5-oxotridecyl] acetate with MolForge

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Related Compounds

(10R)-10-[(3S,5R,6R,7R,8R)-6,7-dihydroxy-5-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]-1,10-dihydroxydecan-5-one
CID 9998578
(10R)-10-[(3S,5R,6R,7R)-6,7-dihydroxy-5-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]-1,10-dihydroxydecan-5-one
CID 101096882
methyl (3R)-5-[(1S,5R,7aS)-1-methyl-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-3-hydroxypentanoate
CID 134853329
(5S,6S,7S,7aS)-5-butyl-6,7-dihydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
CID 67171963
(5S,6S,7S,7aS)-6,7-dihydroxy-5-octyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
CID 67173196
(5S,6S,7S,7aS)-5-(6-butoxyhexyl)-6,7-dihydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
CID 68341816
(5R,6R,7S,7aR)-6,7-dihydroxy-5-(13-hydroxy-10-oxotridecyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
CID 10523266
[(13R)-13-acetyloxy-13-[(5S,6R,7R,7aR)-6,7-dihydroxy-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-5-oxotridecyl] acetate
CID 10528394
(5R,6R,7R,7aR)-5-[(1R)-1,13-dihydroxy-9-oxotridecyl]-6,7-dihydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
CID 10596382
(5R,6R,7R,7aR)-5-[(10S)-10,13-dihydroxytridecyl]-6,7-dihydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
CID 10761895
[13-[(2R,3R,4R,5R)-1-acetyl-5-(acetyloxymethyl)-3,4-dihydroxypyrrolidin-2-yl]-4-oxotridecyl] acetate
CID 10838151
methyl (3R)-12-[(1S,5S,7aS)-1-methyl-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-3-hydroxydodecanoate
CID 23628783

Frequently Asked Questions

What is the IUPAC name of [(13R)-13-[(5R,6R,7R,7aR)-6,7-dihydroxy-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-13-hydroxy-5-oxotridecyl] acetate?
The IUPAC name of [(13R)-13-[(5R,6R,7R,7aR)-6,7-dihydroxy-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-13-hydroxy-5-oxotridecyl] acetate (CID 11796834) is [(13R)-13-[(5R,6R,7R,7aR)-6,7-dihydroxy-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-13-hydroxy-5-oxotridecyl] acetate.
What is the SMILES notation for [(13R)-13-[(5R,6R,7R,7aR)-6,7-dihydroxy-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-13-hydroxy-5-oxotridecyl] acetate?
The canonical SMILES for [(13R)-13-[(5R,6R,7R,7aR)-6,7-dihydroxy-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-13-hydroxy-5-oxotridecyl] acetate is CC(=O)OCCCCC(=O)CCCCCCC[C@@H](O)[C@@H]1[C@@H](O)[C@H](O)[C@H]2COC(=O)N12.
What is the InChIKey of [(13R)-13-[(5R,6R,7R,7aR)-6,7-dihydroxy-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-13-hydroxy-5-oxotridecyl] acetate?
The InChIKey is NTJIHIMLOKPRSA-LASHMREHSA-N. The full InChI is InChI=1S/C21H35NO8/c1-14(23)29-12-8-7-10-15(24)9-5-3-2-4-6-11-17(25)18-20(27)19(26)16-13-30-21(28)22(16)18/h16-20,25-27H,2-13H2,1H3/t16-,17-,18-,19-,20-/m1/s1.
What are the key properties of [(13R)-13-[(5R,6R,7R,7aR)-6,7-dihydroxy-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-13-hydroxy-5-oxotridecyl] acetate?
[(13R)-13-[(5R,6R,7R,7aR)-6,7-dihydroxy-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-13-hydroxy-5-oxotridecyl] acetate has a molecular weight of 429.51 g/mol, XLogP of 1.31, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(13R)-13-[(5R,6R,7R,7aR)-6,7-dihydroxy-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-13-hydroxy-5-oxotridecyl] acetate is sourced from PubChem (CID 11796834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).