5-[(2R,4R,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]-1,6,8-trihydroxy-3-methylbenzo[a]anthracene-7,12-dione

C25H23NO7 — CID 139589525

IUPAC5-[(2R,4R,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]-1,6,8-trihydroxy-3-methylbenzo[a]anthracene-7,12-dione
SMILESCc1cc(O)c2c3c(c(O)c([C@H]4C[C@@H](N)[C@H](O)[C@@H](C)O4)c2c1)C(=O)c1c(O)cccc1C3=O
InChIInChI=1S/C25H23NO7/c1-9-6-12-17(15(28)7-9)20-21(24(31)18-11(23(20)30)4-3-5-14(18)27)25(32)19(12)16-8-13(26)22(29)10(2)33-16/h3-7,10,13,16,22,27-29,32H,8,26H2,1-2H3/t10-,13-,16-,22-/m1/s1
InChIKeyYNBJLMMIDVNPQX-WZSPRZBJSA-N
MW449.46 g/mol
LogP2.58
Rot. Bonds1

About 5-[(2R,4R,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]-1,6,8-trihydroxy-3-methylbenzo[a]anthracene-7,12-dione

5-[(2R,4R,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]-1,6,8-trihydroxy-3-methylbenzo[a]anthracene-7,12-dione (PubChem CID 139589525) has the molecular formula C25H23NO7 and a molecular weight of 449.46 g/mol. Its IUPAC name is 5-[(2R,4R,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]-1,6,8-trihydroxy-3-methylbenzo[a]anthracene-7,12-dione.

Molecular Properties

Compound Name5-[(2R,4R,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]-1,6,8-trihydroxy-3-methylbenzo[a]anthracene-7,12-dione
PubChem CID139589525
Molecular FormulaC25H23NO7
Molecular Weight449.46 g/mol
Exact Mass449.15
IUPAC Name5-[(2R,4R,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]-1,6,8-trihydroxy-3-methylbenzo[a]anthracene-7,12-dione
SMILESCc1cc(O)c2c3c(c(O)c([C@H]4C[C@@H](N)[C@H](O)[C@@H](C)O4)c2c1)C(=O)c1c(O)cccc1C3=O
InChIInChI=1S/C25H23NO7/c1-9-6-12-17(15(28)7-9)20-21(24(31)18-11(23(20)30)4-3-5-14(18)27)25(32)19(12)16-8-13(26)22(29)10(2)33-16/h3-7,10,13,16,22,27-29,32H,8,26H2,1-2H3/t10-,13-,16-,22-/m1/s1
InChIKeyYNBJLMMIDVNPQX-WZSPRZBJSA-N
XLogP2.58
TPSA150.31 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.46
LogP ≤ 52.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'keto_naphthol_A(2)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(2R,4R,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]-1,6,8-trihydroxy-3-methylbenzo[a]anthracene-7,12-dione?
The IUPAC name of 5-[(2R,4R,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]-1,6,8-trihydroxy-3-methylbenzo[a]anthracene-7,12-dione (CID 139589525) is 5-[(2R,4R,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]-1,6,8-trihydroxy-3-methylbenzo[a]anthracene-7,12-dione.
What is the SMILES notation for 5-[(2R,4R,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]-1,6,8-trihydroxy-3-methylbenzo[a]anthracene-7,12-dione?
The canonical SMILES for 5-[(2R,4R,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]-1,6,8-trihydroxy-3-methylbenzo[a]anthracene-7,12-dione is Cc1cc(O)c2c3c(c(O)c([C@H]4C[C@@H](N)[C@H](O)[C@@H](C)O4)c2c1)C(=O)c1c(O)cccc1C3=O.
What is the InChIKey of 5-[(2R,4R,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]-1,6,8-trihydroxy-3-methylbenzo[a]anthracene-7,12-dione?
The InChIKey is YNBJLMMIDVNPQX-WZSPRZBJSA-N. The full InChI is InChI=1S/C25H23NO7/c1-9-6-12-17(15(28)7-9)20-21(24(31)18-11(23(20)30)4-3-5-14(18)27)25(32)19(12)16-8-13(26)22(29)10(2)33-16/h3-7,10,13,16,22,27-29,32H,8,26H2,1-2H3/t10-,13-,16-,22-/m1/s1.
What are the key properties of 5-[(2R,4R,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]-1,6,8-trihydroxy-3-methylbenzo[a]anthracene-7,12-dione?
5-[(2R,4R,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]-1,6,8-trihydroxy-3-methylbenzo[a]anthracene-7,12-dione has a molecular weight of 449.46 g/mol, XLogP of 2.58, 1 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R,4R,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]-1,6,8-trihydroxy-3-methylbenzo[a]anthracene-7,12-dione is sourced from PubChem (CID 139589525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).