7-[(2S,3R,4R,5R,6S)-3,4,5-triacetyl-3-amino-4,5-dihydroxy-6-(2-hydroxypropanoyl)oxan-2-yl]oxyphenoxazin-3-one

C26H26N2O11 — CID 56637859

IUPAC7-[(2S,3R,4R,5R,6S)-3,4,5-triacetyl-3-amino-4,5-dihydroxy-6-(2-hydroxypropanoyl)oxan-2-yl]oxyphenoxazin-3-one
SMILESCC(=O)[C@]1(O)[C@@](O)(C(C)=O)[C@@H](C(=O)C(C)O)O[C@@H](Oc2ccc3nc4ccc(=O)cc-4oc3c2)[C@@]1(N)C(C)=O
InChIInChI=1S/C26H26N2O11/c1-11(29)21(34)22-25(35,13(3)31)26(36,14(4)32)24(27,12(2)30)23(39-22)37-16-6-8-18-20(10-16)38-19-9-15(33)5-7-17(19)28-18/h5-11,22-23,29,35-36H,27H2,1-4H3/t11?,22-,23-,24+,25-,26-/m1/s1
InChIKeyFOJAUHQWWXIHSI-XNLHRKJXSA-N
MW542.50 g/mol
LogP-0.73
Rot. Bonds7

About 7-[(2S,3R,4R,5R,6S)-3,4,5-triacetyl-3-amino-4,5-dihydroxy-6-(2-hydroxypropanoyl)oxan-2-yl]oxyphenoxazin-3-one

7-[(2S,3R,4R,5R,6S)-3,4,5-triacetyl-3-amino-4,5-dihydroxy-6-(2-hydroxypropanoyl)oxan-2-yl]oxyphenoxazin-3-one (PubChem CID 56637859) has the molecular formula C26H26N2O11 and a molecular weight of 542.50 g/mol. Its IUPAC name is 7-[(2S,3R,4R,5R,6S)-3,4,5-triacetyl-3-amino-4,5-dihydroxy-6-(2-hydroxypropanoyl)oxan-2-yl]oxyphenoxazin-3-one.

Molecular Properties

Compound Name7-[(2S,3R,4R,5R,6S)-3,4,5-triacetyl-3-amino-4,5-dihydroxy-6-(2-hydroxypropanoyl)oxan-2-yl]oxyphenoxazin-3-one
PubChem CID56637859
Molecular FormulaC26H26N2O11
Molecular Weight542.50 g/mol
Exact Mass542.15
IUPAC Name7-[(2S,3R,4R,5R,6S)-3,4,5-triacetyl-3-amino-4,5-dihydroxy-6-(2-hydroxypropanoyl)oxan-2-yl]oxyphenoxazin-3-one
SMILESCC(=O)[C@]1(O)[C@@](O)(C(C)=O)[C@@H](C(=O)C(C)O)O[C@@H](Oc2ccc3nc4ccc(=O)cc-4oc3c2)[C@@]1(N)C(C)=O
InChIInChI=1S/C26H26N2O11/c1-11(29)21(34)22-25(35,13(3)31)26(36,14(4)32)24(27,12(2)30)23(39-22)37-16-6-8-18-20(10-16)38-19-9-15(33)5-7-17(19)28-18/h5-11,22-23,29,35-36H,27H2,1-4H3/t11?,22-,23-,24+,25-,26-/m1/s1
InChIKeyFOJAUHQWWXIHSI-XNLHRKJXSA-N
XLogP-0.73
TPSA216.55 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.50
LogP ≤ 5-0.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(2S,3R,4R,5R,6S)-3,4,5-triacetyl-3-amino-4,5-dihydroxy-6-(2-hydroxypropanoyl)oxan-2-yl]oxyphenoxazin-3-one?
The IUPAC name of 7-[(2S,3R,4R,5R,6S)-3,4,5-triacetyl-3-amino-4,5-dihydroxy-6-(2-hydroxypropanoyl)oxan-2-yl]oxyphenoxazin-3-one (CID 56637859) is 7-[(2S,3R,4R,5R,6S)-3,4,5-triacetyl-3-amino-4,5-dihydroxy-6-(2-hydroxypropanoyl)oxan-2-yl]oxyphenoxazin-3-one.
What is the SMILES notation for 7-[(2S,3R,4R,5R,6S)-3,4,5-triacetyl-3-amino-4,5-dihydroxy-6-(2-hydroxypropanoyl)oxan-2-yl]oxyphenoxazin-3-one?
The canonical SMILES for 7-[(2S,3R,4R,5R,6S)-3,4,5-triacetyl-3-amino-4,5-dihydroxy-6-(2-hydroxypropanoyl)oxan-2-yl]oxyphenoxazin-3-one is CC(=O)[C@]1(O)[C@@](O)(C(C)=O)[C@@H](C(=O)C(C)O)O[C@@H](Oc2ccc3nc4ccc(=O)cc-4oc3c2)[C@@]1(N)C(C)=O.
What is the InChIKey of 7-[(2S,3R,4R,5R,6S)-3,4,5-triacetyl-3-amino-4,5-dihydroxy-6-(2-hydroxypropanoyl)oxan-2-yl]oxyphenoxazin-3-one?
The InChIKey is FOJAUHQWWXIHSI-XNLHRKJXSA-N. The full InChI is InChI=1S/C26H26N2O11/c1-11(29)21(34)22-25(35,13(3)31)26(36,14(4)32)24(27,12(2)30)23(39-22)37-16-6-8-18-20(10-16)38-19-9-15(33)5-7-17(19)28-18/h5-11,22-23,29,35-36H,27H2,1-4H3/t11?,22-,23-,24+,25-,26-/m1/s1.
What are the key properties of 7-[(2S,3R,4R,5R,6S)-3,4,5-triacetyl-3-amino-4,5-dihydroxy-6-(2-hydroxypropanoyl)oxan-2-yl]oxyphenoxazin-3-one?
7-[(2S,3R,4R,5R,6S)-3,4,5-triacetyl-3-amino-4,5-dihydroxy-6-(2-hydroxypropanoyl)oxan-2-yl]oxyphenoxazin-3-one has a molecular weight of 542.50 g/mol, XLogP of -0.73, 7 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S,3R,4R,5R,6S)-3,4,5-triacetyl-3-amino-4,5-dihydroxy-6-(2-hydroxypropanoyl)oxan-2-yl]oxyphenoxazin-3-one is sourced from PubChem (CID 56637859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).