[(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

C23H37NO9 — CID 10528394

IUPAC[(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
SMILESCC(=O)OCCCCC(=O)CCCCCCC[C@@H](OC(C)=O)[C@@H]1[C@@H](O)[C@H](O)[C@H]2COC(=O)N12
InChIInChI=1S/C23H37NO9/c1-15(25)31-13-9-8-11-17(27)10-6-4-3-5-7-12-19(33-16(2)26)20-22(29)21(28)18-14-32-23(30)24(18)20/h18-22,28-29H,3-14H2,1-2H3/t18-,19-,20-,21-,22-/m1/s1
InChIKeyZJVHUCSBGWRIDS-ZGJYDULXSA-N
MW471.55 g/mol
LogP1.88
Rot. Bonds15

About [(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

[(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 (PubChem CID 10528394) has the molecular formula C23H37NO9 and a molecular weight of 471.55 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID10528394
Molecular FormulaC23H37NO9
Molecular Weight471.55 g/mol
Exact Mass471.25
IUPAC Name[(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
SMILESCC(=O)OCCCCC(=O)CCCCCCC[C@@H](OC(C)=O)[C@@H]1[C@@H](O)[C@H](O)[C@H]2COC(=O)N12
InChIInChI=1S/C23H37NO9/c1-15(25)31-13-9-8-11-17(27)10-6-4-3-5-7-12-19(33-16(2)26)20-22(29)21(28)18-14-32-23(30)24(18)20/h18-22,28-29H,3-14H2,1-2H3/t18-,19-,20-,21-,22-/m1/s1
InChIKeyZJVHUCSBGWRIDS-ZGJYDULXSA-N
XLogP1.88
TPSA139.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.55
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(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 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
(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
[(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
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-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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)OCCCCC(=O)CCCCCCC[C@@H](OC(C)=O)[C@@H]1[C@@H](O)[C@H](O)[C@H]2COC(=O)N12.
What is the InChIKey of [(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?
The InChIKey is ZJVHUCSBGWRIDS-ZGJYDULXSA-N. The full InChI is InChI=1S/C23H37NO9/c1-15(25)31-13-9-8-11-17(27)10-6-4-3-5-7-12-19(33-16(2)26)20-22(29)21(28)18-14-32-23(30)24(18)20/h18-22,28-29H,3-14H2,1-2H3/t18-,19-,20-,21-,22-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 471.55 g/mol, XLogP of 1.88, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 10528394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).