1,6,8-trihydroxy-5-[5-(hydroxymethyl)-6-methyl-4-(methylamino)oxan-2-yl]-3-methylbenzo[a]anthracene-7,12-dione

C27H27NO7 — CID 56681504

IUPAC1,6,8-trihydroxy-5-[5-(hydroxymethyl)-6-methyl-4-(methylamino)oxan-2-yl]-3-methylbenzo[a]anthracene-7,12-dione
SMILESCNC1CC(c2c(O)c3c(c4c(O)cc(C)cc24)C(=O)c2cccc(O)c2C3=O)OC(C)C1CO
InChIInChI=1S/C27H27NO7/c1-11-7-14-20(18(31)8-11)23-24(26(33)21-13(25(23)32)5-4-6-17(21)30)27(34)22(14)19-9-16(28-3)15(10-29)12(2)35-19/h4-8,12,15-16,19,28-31,34H,9-10H2,1-3H3
InChIKeyAQNPJKKYGQVMOS-UHFFFAOYSA-N
MW477.51 g/mol
LogP3.09
Rot. Bonds3

About 1,6,8-trihydroxy-5-[5-(hydroxymethyl)-6-methyl-4-(methylamino)oxan-2-yl]-3-methylbenzo[a]anthracene-7,12-dione

1,6,8-trihydroxy-5-[5-(hydroxymethyl)-6-methyl-4-(methylamino)oxan-2-yl]-3-methylbenzo[a]anthracene-7,12-dione (PubChem CID 56681504) has the molecular formula C27H27NO7 and a molecular weight of 477.51 g/mol. Its IUPAC name is 1,6,8-trihydroxy-5-[5-(hydroxymethyl)-6-methyl-4-(methylamino)oxan-2-yl]-3-methylbenzo[a]anthracene-7,12-dione.

Molecular Properties

Compound Name1,6,8-trihydroxy-5-[5-(hydroxymethyl)-6-methyl-4-(methylamino)oxan-2-yl]-3-methylbenzo[a]anthracene-7,12-dione
PubChem CID56681504
Molecular FormulaC27H27NO7
Molecular Weight477.51 g/mol
Exact Mass477.18
IUPAC Name1,6,8-trihydroxy-5-[5-(hydroxymethyl)-6-methyl-4-(methylamino)oxan-2-yl]-3-methylbenzo[a]anthracene-7,12-dione
SMILESCNC1CC(c2c(O)c3c(c4c(O)cc(C)cc24)C(=O)c2cccc(O)c2C3=O)OC(C)C1CO
InChIInChI=1S/C27H27NO7/c1-11-7-14-20(18(31)8-11)23-24(26(33)21-13(25(23)32)5-4-6-17(21)30)27(34)22(14)19-9-16(28-3)15(10-29)12(2)35-19/h4-8,12,15-16,19,28-31,34H,9-10H2,1-3H3
InChIKeyAQNPJKKYGQVMOS-UHFFFAOYSA-N
XLogP3.09
TPSA136.32 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.51
LogP ≤ 53.09
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 1,6,8-trihydroxy-5-[5-(hydroxymethyl)-6-methyl-4-(methylamino)oxan-2-yl]-3-methylbenzo[a]anthracene-7,12-dione?
The IUPAC name of 1,6,8-trihydroxy-5-[5-(hydroxymethyl)-6-methyl-4-(methylamino)oxan-2-yl]-3-methylbenzo[a]anthracene-7,12-dione (CID 56681504) is 1,6,8-trihydroxy-5-[5-(hydroxymethyl)-6-methyl-4-(methylamino)oxan-2-yl]-3-methylbenzo[a]anthracene-7,12-dione.
What is the SMILES notation for 1,6,8-trihydroxy-5-[5-(hydroxymethyl)-6-methyl-4-(methylamino)oxan-2-yl]-3-methylbenzo[a]anthracene-7,12-dione?
The canonical SMILES for 1,6,8-trihydroxy-5-[5-(hydroxymethyl)-6-methyl-4-(methylamino)oxan-2-yl]-3-methylbenzo[a]anthracene-7,12-dione is CNC1CC(c2c(O)c3c(c4c(O)cc(C)cc24)C(=O)c2cccc(O)c2C3=O)OC(C)C1CO.
What is the InChIKey of 1,6,8-trihydroxy-5-[5-(hydroxymethyl)-6-methyl-4-(methylamino)oxan-2-yl]-3-methylbenzo[a]anthracene-7,12-dione?
The InChIKey is AQNPJKKYGQVMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO7/c1-11-7-14-20(18(31)8-11)23-24(26(33)21-13(25(23)32)5-4-6-17(21)30)27(34)22(14)19-9-16(28-3)15(10-29)12(2)35-19/h4-8,12,15-16,19,28-31,34H,9-10H2,1-3H3.
What are the key properties of 1,6,8-trihydroxy-5-[5-(hydroxymethyl)-6-methyl-4-(methylamino)oxan-2-yl]-3-methylbenzo[a]anthracene-7,12-dione?
1,6,8-trihydroxy-5-[5-(hydroxymethyl)-6-methyl-4-(methylamino)oxan-2-yl]-3-methylbenzo[a]anthracene-7,12-dione has a molecular weight of 477.51 g/mol, XLogP of 3.09, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6,8-trihydroxy-5-[5-(hydroxymethyl)-6-methyl-4-(methylamino)oxan-2-yl]-3-methylbenzo[a]anthracene-7,12-dione is sourced from PubChem (CID 56681504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).