[(3R,4R,5S,6S)-3-acetamido-4-acetyl-7-butanoyl-5,6-dihydroxy-2-oxooxepan-4-yl] acetate

C16H23NO9 — CID 18649721

IUPAC[(3R,4R,5S,6S)-3-acetamido-4-acetyl-7-butanoyl-5,6-dihydroxy-2-oxooxepan-4-yl] acetate
SMILESCCCC(=O)C1OC(=O)[C@H](NC(C)=O)[C@](OC(C)=O)(C(C)=O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C16H23NO9/c1-5-6-10(21)12-11(22)14(23)16(7(2)18,26-9(4)20)13(15(24)25-12)17-8(3)19/h11-14,22-23H,5-6H2,1-4H3,(H,17,19)/t11-,12?,13+,14+,16-/m1/s1
InChIKeyBGMGIQPFFLJSHL-YFOHIPMMSA-N
MW373.36 g/mol
LogP-1.60
Rot. Bonds6

About [(3R,4R,5S,6S)-3-acetamido-4-acetyl-7-butanoyl-5,6-dihydroxy-2-oxooxepan-4-yl] acetate

[(3R,4R,5S,6S)-3-acetamido-4-acetyl-7-butanoyl-5,6-dihydroxy-2-oxooxepan-4-yl] acetate (PubChem CID 18649721) has the molecular formula C16H23NO9 and a molecular weight of 373.36 g/mol. Its IUPAC name is [(3R,4R,5S,6S)-3-acetamido-4-acetyl-7-butanoyl-5,6-dihydroxy-2-oxooxepan-4-yl] acetate.

Molecular Properties

Compound Name[(3R,4R,5S,6S)-3-acetamido-4-acetyl-7-butanoyl-5,6-dihydroxy-2-oxooxepan-4-yl] acetate
PubChem CID18649721
Molecular FormulaC16H23NO9
Molecular Weight373.36 g/mol
Exact Mass373.14
IUPAC Name[(3R,4R,5S,6S)-3-acetamido-4-acetyl-7-butanoyl-5,6-dihydroxy-2-oxooxepan-4-yl] acetate
SMILESCCCC(=O)C1OC(=O)[C@H](NC(C)=O)[C@](OC(C)=O)(C(C)=O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C16H23NO9/c1-5-6-10(21)12-11(22)14(23)16(7(2)18,26-9(4)20)13(15(24)25-12)17-8(3)19/h11-14,22-23H,5-6H2,1-4H3,(H,17,19)/t11-,12?,13+,14+,16-/m1/s1
InChIKeyBGMGIQPFFLJSHL-YFOHIPMMSA-N
XLogP-1.60
TPSA156.30 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.36
LogP ≤ 5-1.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5S,6S)-3-acetamido-4-acetyl-7-butanoyl-5,6-dihydroxy-2-oxooxepan-4-yl] acetate?
The IUPAC name of [(3R,4R,5S,6S)-3-acetamido-4-acetyl-7-butanoyl-5,6-dihydroxy-2-oxooxepan-4-yl] acetate (CID 18649721) is [(3R,4R,5S,6S)-3-acetamido-4-acetyl-7-butanoyl-5,6-dihydroxy-2-oxooxepan-4-yl] acetate.
What is the SMILES notation for [(3R,4R,5S,6S)-3-acetamido-4-acetyl-7-butanoyl-5,6-dihydroxy-2-oxooxepan-4-yl] acetate?
The canonical SMILES for [(3R,4R,5S,6S)-3-acetamido-4-acetyl-7-butanoyl-5,6-dihydroxy-2-oxooxepan-4-yl] acetate is CCCC(=O)C1OC(=O)[C@H](NC(C)=O)[C@](OC(C)=O)(C(C)=O)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(3R,4R,5S,6S)-3-acetamido-4-acetyl-7-butanoyl-5,6-dihydroxy-2-oxooxepan-4-yl] acetate?
The InChIKey is BGMGIQPFFLJSHL-YFOHIPMMSA-N. The full InChI is InChI=1S/C16H23NO9/c1-5-6-10(21)12-11(22)14(23)16(7(2)18,26-9(4)20)13(15(24)25-12)17-8(3)19/h11-14,22-23H,5-6H2,1-4H3,(H,17,19)/t11-,12?,13+,14+,16-/m1/s1.
What are the key properties of [(3R,4R,5S,6S)-3-acetamido-4-acetyl-7-butanoyl-5,6-dihydroxy-2-oxooxepan-4-yl] acetate?
[(3R,4R,5S,6S)-3-acetamido-4-acetyl-7-butanoyl-5,6-dihydroxy-2-oxooxepan-4-yl] acetate has a molecular weight of 373.36 g/mol, XLogP of -1.60, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5S,6S)-3-acetamido-4-acetyl-7-butanoyl-5,6-dihydroxy-2-oxooxepan-4-yl] acetate is sourced from PubChem (CID 18649721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).