1-hydroxy-8-methoxy-3-methyl-6-[[(3R,7R,12S)-3,7,12-trihydroxy-8-methoxy-3-methyl-1-oxo-2,4,7,12-tetrahydrobenzo[a]anthracen-6-yl]sulfanyl]benzo[a]anthracene-7,12-dione

C40H32O9S — CID 169492392

IUPAC1-hydroxy-8-methoxy-3-methyl-6-[[(3R,7R,12S)-3,7,12-trihydroxy-8-methoxy-3-methyl-1-oxo-2,4,7,12-tetrahydrobenzo[a]anthracen-6-yl]sulfanyl]benzo[a]anthracene-7,12-dione
SMILESCOc1cccc2c1C(=O)c1c(Sc3cc4c(c5c3[C@H](O)c3c(OC)cccc3[C@@H]5O)C(=O)C[C@](C)(O)C4)cc3cc(C)cc(O)c3c1C2=O
InChIInChI=1S/C40H32O9S/c1-17-11-18-13-26(32-34(28(18)22(41)12-17)36(43)20-7-5-9-24(48-3)30(20)38(32)45)50-27-14-19-15-40(2,47)16-23(42)29(19)35-33(27)39(46)31-21(37(35)44)8-6-10-25(31)49-4/h5-14,37,39,41,44,46-47H,15-16H2,1-4H3/t37-,39+,40+/m0/s1
InChIKeyYPXUBUQXYKPHFJ-DIPARAHXSA-N
MW688.75 g/mol
LogP6.15
Rot. Bonds4

About 1-hydroxy-8-methoxy-3-methyl-6-[[(3R,7R,12S)-3,7,12-trihydroxy-8-methoxy-3-methyl-1-oxo-2,4,7,12-tetrahydrobenzo[a]anthracen-6-yl]sulfanyl]benzo[a]anthracene-7,12-dione

1-hydroxy-8-methoxy-3-methyl-6-[[(3R,7R,12S)-3,7,12-trihydroxy-8-methoxy-3-methyl-1-oxo-2,4,7,12-tetrahydrobenzo[a]anthracen-6-yl]sulfanyl]benzo[a]anthracene-7,12-dione (PubChem CID 169492392) has the molecular formula C40H32O9S and a molecular weight of 688.75 g/mol. Its IUPAC name is 1-hydroxy-8-methoxy-3-methyl-6-[[(3R,7R,12S)-3,7,12-trihydroxy-8-methoxy-3-methyl-1-oxo-2,4,7,12-tetrahydrobenzo[a]anthracen-6-yl]sulfanyl]benzo[a]anthracene-7,12-dione.

Molecular Properties

Compound Name1-hydroxy-8-methoxy-3-methyl-6-[[(3R,7R,12S)-3,7,12-trihydroxy-8-methoxy-3-methyl-1-oxo-2,4,7,12-tetrahydrobenzo[a]anthracen-6-yl]sulfanyl]benzo[a]anthracene-7,12-dione
PubChem CID169492392
Molecular FormulaC40H32O9S
Molecular Weight688.75 g/mol
Exact Mass688.18
IUPAC Name1-hydroxy-8-methoxy-3-methyl-6-[[(3R,7R,12S)-3,7,12-trihydroxy-8-methoxy-3-methyl-1-oxo-2,4,7,12-tetrahydrobenzo[a]anthracen-6-yl]sulfanyl]benzo[a]anthracene-7,12-dione
SMILESCOc1cccc2c1C(=O)c1c(Sc3cc4c(c5c3[C@H](O)c3c(OC)cccc3[C@@H]5O)C(=O)C[C@](C)(O)C4)cc3cc(C)cc(O)c3c1C2=O
InChIInChI=1S/C40H32O9S/c1-17-11-18-13-26(32-34(28(18)22(41)12-17)36(43)20-7-5-9-24(48-3)30(20)38(32)45)50-27-14-19-15-40(2,47)16-23(42)29(19)35-33(27)39(46)31-21(37(35)44)8-6-10-25(31)49-4/h5-14,37,39,41,44,46-47H,15-16H2,1-4H3/t37-,39+,40+/m0/s1
InChIKeyYPXUBUQXYKPHFJ-DIPARAHXSA-N
XLogP6.15
TPSA150.59 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.75
LogP ≤ 56.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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-hydroxy-8-methoxy-3-methyl-6-[[(3R,7R,12S)-3,7,12-trihydroxy-8-methoxy-3-methyl-1-oxo-2,4,7,12-tetrahydrobenzo[a]anthracen-6-yl]sulfanyl]benzo[a]anthracene-7,12-dione?
The IUPAC name of 1-hydroxy-8-methoxy-3-methyl-6-[[(3R,7R,12S)-3,7,12-trihydroxy-8-methoxy-3-methyl-1-oxo-2,4,7,12-tetrahydrobenzo[a]anthracen-6-yl]sulfanyl]benzo[a]anthracene-7,12-dione (CID 169492392) is 1-hydroxy-8-methoxy-3-methyl-6-[[(3R,7R,12S)-3,7,12-trihydroxy-8-methoxy-3-methyl-1-oxo-2,4,7,12-tetrahydrobenzo[a]anthracen-6-yl]sulfanyl]benzo[a]anthracene-7,12-dione.
What is the SMILES notation for 1-hydroxy-8-methoxy-3-methyl-6-[[(3R,7R,12S)-3,7,12-trihydroxy-8-methoxy-3-methyl-1-oxo-2,4,7,12-tetrahydrobenzo[a]anthracen-6-yl]sulfanyl]benzo[a]anthracene-7,12-dione?
The canonical SMILES for 1-hydroxy-8-methoxy-3-methyl-6-[[(3R,7R,12S)-3,7,12-trihydroxy-8-methoxy-3-methyl-1-oxo-2,4,7,12-tetrahydrobenzo[a]anthracen-6-yl]sulfanyl]benzo[a]anthracene-7,12-dione is COc1cccc2c1C(=O)c1c(Sc3cc4c(c5c3[C@H](O)c3c(OC)cccc3[C@@H]5O)C(=O)C[C@](C)(O)C4)cc3cc(C)cc(O)c3c1C2=O.
What is the InChIKey of 1-hydroxy-8-methoxy-3-methyl-6-[[(3R,7R,12S)-3,7,12-trihydroxy-8-methoxy-3-methyl-1-oxo-2,4,7,12-tetrahydrobenzo[a]anthracen-6-yl]sulfanyl]benzo[a]anthracene-7,12-dione?
The InChIKey is YPXUBUQXYKPHFJ-DIPARAHXSA-N. The full InChI is InChI=1S/C40H32O9S/c1-17-11-18-13-26(32-34(28(18)22(41)12-17)36(43)20-7-5-9-24(48-3)30(20)38(32)45)50-27-14-19-15-40(2,47)16-23(42)29(19)35-33(27)39(46)31-21(37(35)44)8-6-10-25(31)49-4/h5-14,37,39,41,44,46-47H,15-16H2,1-4H3/t37-,39+,40+/m0/s1.
What are the key properties of 1-hydroxy-8-methoxy-3-methyl-6-[[(3R,7R,12S)-3,7,12-trihydroxy-8-methoxy-3-methyl-1-oxo-2,4,7,12-tetrahydrobenzo[a]anthracen-6-yl]sulfanyl]benzo[a]anthracene-7,12-dione?
1-hydroxy-8-methoxy-3-methyl-6-[[(3R,7R,12S)-3,7,12-trihydroxy-8-methoxy-3-methyl-1-oxo-2,4,7,12-tetrahydrobenzo[a]anthracen-6-yl]sulfanyl]benzo[a]anthracene-7,12-dione has a molecular weight of 688.75 g/mol, XLogP of 6.15, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-8-methoxy-3-methyl-6-[[(3R,7R,12S)-3,7,12-trihydroxy-8-methoxy-3-methyl-1-oxo-2,4,7,12-tetrahydrobenzo[a]anthracen-6-yl]sulfanyl]benzo[a]anthracene-7,12-dione is sourced from PubChem (CID 169492392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).