9-[(2R,5S,6S)-5-(dimethylamino)-6-methyloxan-2-yl]-1,8-dihydroxy-3-methyl-5-methylsulfanylbenzo[a]anthracene-7,12-dione

C28H29NO5S — CID 156580825

IUPAC9-[(2R,5S,6S)-5-(dimethylamino)-6-methyloxan-2-yl]-1,8-dihydroxy-3-methyl-5-methylsulfanylbenzo[a]anthracene-7,12-dione
SMILESCSc1cc2c(c3c(O)cc(C)cc13)C(=O)c1ccc([C@H]3CC[C@H](N(C)C)[C@H](C)O3)c(O)c1C2=O
InChIInChI=1S/C28H29NO5S/c1-13-10-17-22(35-5)12-18-24(23(17)20(30)11-13)27(32)16-7-6-15(26(31)25(16)28(18)33)21-9-8-19(29(3)4)14(2)34-21/h6-7,10-12,14,19,21,30-31H,8-9H2,1-5H3/t14-,19-,21+/m0/s1
InChIKeyGAURKSMOZWNCBH-ONTRVFCTSA-N
MW491.61 g/mol
LogP5.23
Rot. Bonds3

About 9-[(2R,5S,6S)-5-(dimethylamino)-6-methyloxan-2-yl]-1,8-dihydroxy-3-methyl-5-methylsulfanylbenzo[a]anthracene-7,12-dione

9-[(2R,5S,6S)-5-(dimethylamino)-6-methyloxan-2-yl]-1,8-dihydroxy-3-methyl-5-methylsulfanylbenzo[a]anthracene-7,12-dione (PubChem CID 156580825) has the molecular formula C28H29NO5S and a molecular weight of 491.61 g/mol. Its IUPAC name is 9-[(2R,5S,6S)-5-(dimethylamino)-6-methyloxan-2-yl]-1,8-dihydroxy-3-methyl-5-methylsulfanylbenzo[a]anthracene-7,12-dione.

Molecular Properties

Compound Name9-[(2R,5S,6S)-5-(dimethylamino)-6-methyloxan-2-yl]-1,8-dihydroxy-3-methyl-5-methylsulfanylbenzo[a]anthracene-7,12-dione
PubChem CID156580825
Molecular FormulaC28H29NO5S
Molecular Weight491.61 g/mol
Exact Mass491.18
IUPAC Name9-[(2R,5S,6S)-5-(dimethylamino)-6-methyloxan-2-yl]-1,8-dihydroxy-3-methyl-5-methylsulfanylbenzo[a]anthracene-7,12-dione
SMILESCSc1cc2c(c3c(O)cc(C)cc13)C(=O)c1ccc([C@H]3CC[C@H](N(C)C)[C@H](C)O3)c(O)c1C2=O
InChIInChI=1S/C28H29NO5S/c1-13-10-17-22(35-5)12-18-24(23(17)20(30)11-13)27(32)16-7-6-15(26(31)25(16)28(18)33)21-9-8-19(29(3)4)14(2)34-21/h6-7,10-12,14,19,21,30-31H,8-9H2,1-5H3/t14-,19-,21+/m0/s1
InChIKeyGAURKSMOZWNCBH-ONTRVFCTSA-N
XLogP5.23
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.61
LogP ≤ 55.23
H-Bond Donors ≤ 52
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'}

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Frequently Asked Questions

What is the IUPAC name of 9-[(2R,5S,6S)-5-(dimethylamino)-6-methyloxan-2-yl]-1,8-dihydroxy-3-methyl-5-methylsulfanylbenzo[a]anthracene-7,12-dione?
The IUPAC name of 9-[(2R,5S,6S)-5-(dimethylamino)-6-methyloxan-2-yl]-1,8-dihydroxy-3-methyl-5-methylsulfanylbenzo[a]anthracene-7,12-dione (CID 156580825) is 9-[(2R,5S,6S)-5-(dimethylamino)-6-methyloxan-2-yl]-1,8-dihydroxy-3-methyl-5-methylsulfanylbenzo[a]anthracene-7,12-dione.
What is the SMILES notation for 9-[(2R,5S,6S)-5-(dimethylamino)-6-methyloxan-2-yl]-1,8-dihydroxy-3-methyl-5-methylsulfanylbenzo[a]anthracene-7,12-dione?
The canonical SMILES for 9-[(2R,5S,6S)-5-(dimethylamino)-6-methyloxan-2-yl]-1,8-dihydroxy-3-methyl-5-methylsulfanylbenzo[a]anthracene-7,12-dione is CSc1cc2c(c3c(O)cc(C)cc13)C(=O)c1ccc([C@H]3CC[C@H](N(C)C)[C@H](C)O3)c(O)c1C2=O.
What is the InChIKey of 9-[(2R,5S,6S)-5-(dimethylamino)-6-methyloxan-2-yl]-1,8-dihydroxy-3-methyl-5-methylsulfanylbenzo[a]anthracene-7,12-dione?
The InChIKey is GAURKSMOZWNCBH-ONTRVFCTSA-N. The full InChI is InChI=1S/C28H29NO5S/c1-13-10-17-22(35-5)12-18-24(23(17)20(30)11-13)27(32)16-7-6-15(26(31)25(16)28(18)33)21-9-8-19(29(3)4)14(2)34-21/h6-7,10-12,14,19,21,30-31H,8-9H2,1-5H3/t14-,19-,21+/m0/s1.
What are the key properties of 9-[(2R,5S,6S)-5-(dimethylamino)-6-methyloxan-2-yl]-1,8-dihydroxy-3-methyl-5-methylsulfanylbenzo[a]anthracene-7,12-dione?
9-[(2R,5S,6S)-5-(dimethylamino)-6-methyloxan-2-yl]-1,8-dihydroxy-3-methyl-5-methylsulfanylbenzo[a]anthracene-7,12-dione has a molecular weight of 491.61 g/mol, XLogP of 5.23, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2R,5S,6S)-5-(dimethylamino)-6-methyloxan-2-yl]-1,8-dihydroxy-3-methyl-5-methylsulfanylbenzo[a]anthracene-7,12-dione is sourced from PubChem (CID 156580825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).