9-[5-(dimethylamino)-6-methyloxan-2-yl]-1,5,8-trihydroxy-3-methylbenzo[a]anthracene-7,12-dione

C27H27NO6 — CID 163061758

IUPAC9-[5-(dimethylamino)-6-methyloxan-2-yl]-1,5,8-trihydroxy-3-methylbenzo[a]anthracene-7,12-dione
SMILESCc1cc(O)c2c3c(cc(O)c2c1)C(=O)c1c(ccc(C2CCC(N(C)C)C(C)O2)c1O)C3=O
InChIInChI=1S/C27H27NO6/c1-12-9-16-19(29)11-17-23(22(16)20(30)10-12)26(32)15-6-5-14(25(31)24(15)27(17)33)21-8-7-18(28(3)4)13(2)34-21/h5-6,9-11,13,18,21,29-31H,7-8H2,1-4H3
InChIKeyLCNXLRHNCJLJRN-UHFFFAOYSA-N
MW461.51 g/mol
LogP4.21
Rot. Bonds2

About 9-[5-(dimethylamino)-6-methyloxan-2-yl]-1,5,8-trihydroxy-3-methylbenzo[a]anthracene-7,12-dione

9-[5-(dimethylamino)-6-methyloxan-2-yl]-1,5,8-trihydroxy-3-methylbenzo[a]anthracene-7,12-dione (PubChem CID 163061758) has the molecular formula C27H27NO6 and a molecular weight of 461.51 g/mol. Its IUPAC name is 9-[5-(dimethylamino)-6-methyloxan-2-yl]-1,5,8-trihydroxy-3-methylbenzo[a]anthracene-7,12-dione.

Molecular Properties

Compound Name9-[5-(dimethylamino)-6-methyloxan-2-yl]-1,5,8-trihydroxy-3-methylbenzo[a]anthracene-7,12-dione
PubChem CID163061758
Molecular FormulaC27H27NO6
Molecular Weight461.51 g/mol
Exact Mass461.18
IUPAC Name9-[5-(dimethylamino)-6-methyloxan-2-yl]-1,5,8-trihydroxy-3-methylbenzo[a]anthracene-7,12-dione
SMILESCc1cc(O)c2c3c(cc(O)c2c1)C(=O)c1c(ccc(C2CCC(N(C)C)C(C)O2)c1O)C3=O
InChIInChI=1S/C27H27NO6/c1-12-9-16-19(29)11-17-23(22(16)20(30)10-12)26(32)15-6-5-14(25(31)24(15)27(17)33)21-8-7-18(28(3)4)13(2)34-21/h5-6,9-11,13,18,21,29-31H,7-8H2,1-4H3
InChIKeyLCNXLRHNCJLJRN-UHFFFAOYSA-N
XLogP4.21
TPSA107.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.51
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 9-[5-(dimethylamino)-6-methyloxan-2-yl]-1,5,8-trihydroxy-3-methylbenzo[a]anthracene-7,12-dione with MolForge

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Related Compounds

9-[(2R,5S,6S)-5-(dimethylamino)-6-methyloxan-2-yl]-1,8-dihydroxy-3-methyl-5-methylsulfanylbenzo[a]anthracene-7,12-dione
CID 156580825
9-[(1R,5R,10R,11R,13S)-5,11-dimethyl-6-oxo-2,4,9,12-tetraoxatricyclo[8.4.0.03,8]tetradecan-13-yl]-1,5,8-trihydroxy-3-methylbenzo[a]anthracene-7,12-dione
CID 163195305
9-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-1,8-dihydroxy-5-methoxy-3-methylbenzo[a]anthracene-7,12-dione
CID 139590638
2-[(1S,3S,5R,8S,10R,12R,14R)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]-1,6,10-trihydroxy-8-methyltetracene-5,12-dione
CID 163109843
(5S,6S)-9-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-1,8-dihydroxy-5,6-dimethoxy-3-methyl-5,6-dihydrobenzo[a]anthracene-7,12-dione
CID 139590640
2-[7-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-4,6-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid
CID 162888267
(17R)-5-[(4R,5S,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-4-hydroxy-17-methyl-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6-tetraene-2,9,13-trione
CID 163006859
16-[5-(dimethylamino)-6-methyloxan-2-yl]-8-[5-(dimethylamino)-6-methyloxan-2-yl]oxy-6,15-dihydroxy-6-methyl-2,11-dioxahexacyclo[10.8.0.01,3.03,8.010,12.014,19]icosa-14(19),15,17-triene-4,13,20-trione
CID 163002262
methyl 2-[8-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-4,9-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate
CID 85096908
(3R,4aR,12bS)-3,4a,8-trihydroxy-9-[(2R,5R,6R)-5-hydroxy-6-methyloxan-2-yl]-12b-[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
CID 101242191
(3R)-9-(4,5-dihydroxy-6-methyloxan-2-yl)-3,6,8-trihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
CID 162931640
4,5,10-trihydroxy-9-methoxy-2-methylbenzo[a]fluoren-11-one
CID 141413725

Frequently Asked Questions

What is the IUPAC name of 9-[5-(dimethylamino)-6-methyloxan-2-yl]-1,5,8-trihydroxy-3-methylbenzo[a]anthracene-7,12-dione?
The IUPAC name of 9-[5-(dimethylamino)-6-methyloxan-2-yl]-1,5,8-trihydroxy-3-methylbenzo[a]anthracene-7,12-dione (CID 163061758) is 9-[5-(dimethylamino)-6-methyloxan-2-yl]-1,5,8-trihydroxy-3-methylbenzo[a]anthracene-7,12-dione.
What is the SMILES notation for 9-[5-(dimethylamino)-6-methyloxan-2-yl]-1,5,8-trihydroxy-3-methylbenzo[a]anthracene-7,12-dione?
The canonical SMILES for 9-[5-(dimethylamino)-6-methyloxan-2-yl]-1,5,8-trihydroxy-3-methylbenzo[a]anthracene-7,12-dione is Cc1cc(O)c2c3c(cc(O)c2c1)C(=O)c1c(ccc(C2CCC(N(C)C)C(C)O2)c1O)C3=O.
What is the InChIKey of 9-[5-(dimethylamino)-6-methyloxan-2-yl]-1,5,8-trihydroxy-3-methylbenzo[a]anthracene-7,12-dione?
The InChIKey is LCNXLRHNCJLJRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO6/c1-12-9-16-19(29)11-17-23(22(16)20(30)10-12)26(32)15-6-5-14(25(31)24(15)27(17)33)21-8-7-18(28(3)4)13(2)34-21/h5-6,9-11,13,18,21,29-31H,7-8H2,1-4H3.
What are the key properties of 9-[5-(dimethylamino)-6-methyloxan-2-yl]-1,5,8-trihydroxy-3-methylbenzo[a]anthracene-7,12-dione?
9-[5-(dimethylamino)-6-methyloxan-2-yl]-1,5,8-trihydroxy-3-methylbenzo[a]anthracene-7,12-dione has a molecular weight of 461.51 g/mol, XLogP of 4.21, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[5-(dimethylamino)-6-methyloxan-2-yl]-1,5,8-trihydroxy-3-methylbenzo[a]anthracene-7,12-dione is sourced from PubChem (CID 163061758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).