6-[[(3R,7R)-3,7-dihydroxy-8-methoxy-3-methyl-1,12-dioxo-4,7-dihydro-2H-benzo[a]anthracen-6-yl]sulfanyl]-1-hydroxy-8-methoxy-3-methylbenzo[a]anthracene-7,12-dione

C40H30O9S — CID 169492393

IUPAC6-[[(3R,7R)-3,7-dihydroxy-8-methoxy-3-methyl-1,12-dioxo-4,7-dihydro-2H-benzo[a]anthracen-6-yl]sulfanyl]-1-hydroxy-8-methoxy-3-methylbenzo[a]anthracene-7,12-dione
SMILESCOc1cccc2c1C(=O)c1c(Sc3cc4c(c5c3[C@H](O)c3c(OC)cccc3C5=O)C(=O)C[C@](C)(O)C4)cc3cc(C)cc(O)c3c1C2=O
InChIInChI=1S/C40H30O9S/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/h5-14,39,41,46-47H,15-16H2,1-4H3/t39-,40-/m1/s1
InChIKeyPKILHMTVDCONRN-XRSDMRJBSA-N
MW686.74 g/mol
LogP6.30
Rot. Bonds4

About 6-[[(3R,7R)-3,7-dihydroxy-8-methoxy-3-methyl-1,12-dioxo-4,7-dihydro-2H-benzo[a]anthracen-6-yl]sulfanyl]-1-hydroxy-8-methoxy-3-methylbenzo[a]anthracene-7,12-dione

6-[[(3R,7R)-3,7-dihydroxy-8-methoxy-3-methyl-1,12-dioxo-4,7-dihydro-2H-benzo[a]anthracen-6-yl]sulfanyl]-1-hydroxy-8-methoxy-3-methylbenzo[a]anthracene-7,12-dione (PubChem CID 169492393) has the molecular formula C40H30O9S and a molecular weight of 686.74 g/mol. Its IUPAC name is 6-[[(3R,7R)-3,7-dihydroxy-8-methoxy-3-methyl-1,12-dioxo-4,7-dihydro-2H-benzo[a]anthracen-6-yl]sulfanyl]-1-hydroxy-8-methoxy-3-methylbenzo[a]anthracene-7,12-dione.

Molecular Properties

Compound Name6-[[(3R,7R)-3,7-dihydroxy-8-methoxy-3-methyl-1,12-dioxo-4,7-dihydro-2H-benzo[a]anthracen-6-yl]sulfanyl]-1-hydroxy-8-methoxy-3-methylbenzo[a]anthracene-7,12-dione
PubChem CID169492393
Molecular FormulaC40H30O9S
Molecular Weight686.74 g/mol
Exact Mass686.16
IUPAC Name6-[[(3R,7R)-3,7-dihydroxy-8-methoxy-3-methyl-1,12-dioxo-4,7-dihydro-2H-benzo[a]anthracen-6-yl]sulfanyl]-1-hydroxy-8-methoxy-3-methylbenzo[a]anthracene-7,12-dione
SMILESCOc1cccc2c1C(=O)c1c(Sc3cc4c(c5c3[C@H](O)c3c(OC)cccc3C5=O)C(=O)C[C@](C)(O)C4)cc3cc(C)cc(O)c3c1C2=O
InChIInChI=1S/C40H30O9S/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/h5-14,39,41,46-47H,15-16H2,1-4H3/t39-,40-/m1/s1
InChIKeyPKILHMTVDCONRN-XRSDMRJBSA-N
XLogP6.30
TPSA147.43 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.74
LogP ≤ 56.30
H-Bond Donors ≤ 53
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'}

Analyze 6-[[(3R,7R)-3,7-dihydroxy-8-methoxy-3-methyl-1,12-dioxo-4,7-dihydro-2H-benzo[a]anthracen-6-yl]sulfanyl]-1-hydroxy-8-methoxy-3-methylbenzo[a]anthracene-7,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[(3R,7R)-3,7-dihydroxy-8-methoxy-3-methyl-1,12-dioxo-4,7-dihydro-2H-benzo[a]anthracen-6-yl]sulfanyl]-1-hydroxy-8-methoxy-3-methylbenzo[a]anthracene-7,12-dione?
The IUPAC name of 6-[[(3R,7R)-3,7-dihydroxy-8-methoxy-3-methyl-1,12-dioxo-4,7-dihydro-2H-benzo[a]anthracen-6-yl]sulfanyl]-1-hydroxy-8-methoxy-3-methylbenzo[a]anthracene-7,12-dione (CID 169492393) is 6-[[(3R,7R)-3,7-dihydroxy-8-methoxy-3-methyl-1,12-dioxo-4,7-dihydro-2H-benzo[a]anthracen-6-yl]sulfanyl]-1-hydroxy-8-methoxy-3-methylbenzo[a]anthracene-7,12-dione.
What is the SMILES notation for 6-[[(3R,7R)-3,7-dihydroxy-8-methoxy-3-methyl-1,12-dioxo-4,7-dihydro-2H-benzo[a]anthracen-6-yl]sulfanyl]-1-hydroxy-8-methoxy-3-methylbenzo[a]anthracene-7,12-dione?
The canonical SMILES for 6-[[(3R,7R)-3,7-dihydroxy-8-methoxy-3-methyl-1,12-dioxo-4,7-dihydro-2H-benzo[a]anthracen-6-yl]sulfanyl]-1-hydroxy-8-methoxy-3-methylbenzo[a]anthracene-7,12-dione is COc1cccc2c1C(=O)c1c(Sc3cc4c(c5c3[C@H](O)c3c(OC)cccc3C5=O)C(=O)C[C@](C)(O)C4)cc3cc(C)cc(O)c3c1C2=O.
What is the InChIKey of 6-[[(3R,7R)-3,7-dihydroxy-8-methoxy-3-methyl-1,12-dioxo-4,7-dihydro-2H-benzo[a]anthracen-6-yl]sulfanyl]-1-hydroxy-8-methoxy-3-methylbenzo[a]anthracene-7,12-dione?
The InChIKey is PKILHMTVDCONRN-XRSDMRJBSA-N. The full InChI is InChI=1S/C40H30O9S/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/h5-14,39,41,46-47H,15-16H2,1-4H3/t39-,40-/m1/s1.
What are the key properties of 6-[[(3R,7R)-3,7-dihydroxy-8-methoxy-3-methyl-1,12-dioxo-4,7-dihydro-2H-benzo[a]anthracen-6-yl]sulfanyl]-1-hydroxy-8-methoxy-3-methylbenzo[a]anthracene-7,12-dione?
6-[[(3R,7R)-3,7-dihydroxy-8-methoxy-3-methyl-1,12-dioxo-4,7-dihydro-2H-benzo[a]anthracen-6-yl]sulfanyl]-1-hydroxy-8-methoxy-3-methylbenzo[a]anthracene-7,12-dione has a molecular weight of 686.74 g/mol, XLogP of 6.30, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(3R,7R)-3,7-dihydroxy-8-methoxy-3-methyl-1,12-dioxo-4,7-dihydro-2H-benzo[a]anthracen-6-yl]sulfanyl]-1-hydroxy-8-methoxy-3-methylbenzo[a]anthracene-7,12-dione is sourced from PubChem (CID 169492393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).