10-[(1,11-dihydroxy-8-methoxy-3-methyl-7,12-dioxo-1,2,3,4-tetrahydrobenzo[a]anthracen-10-yl)methyl]-1,11-dihydroxy-8-methoxy-3-methyl-1,2,3,4-tetrahydrobenzo[a]anthracene-7,12-dione

C41H36O10 — CID 78174226

IUPAC10-[(1,11-dihydroxy-8-methoxy-3-methyl-7,12-dioxo-1,2,3,4-tetrahydrobenzo[a]anthracen-10-yl)methyl]-1,11-dihydroxy-8-methoxy-3-methyl-1,2,3,4-tetrahydrobenzo[a]anthracene-7,12-dione
SMILESCOc1cc(Cc2cc(OC)c3c(c2O)C(=O)c2c(ccc4c2C(O)CC(C)C4)C3=O)c(O)c2c1C(=O)c1ccc3c(c1C2=O)C(O)CC(C)C3
InChIInChI=1S/C41H36O10/c1-16-9-18-5-7-22-30(28(18)24(42)11-16)40(48)34-32(38(22)46)26(50-3)14-20(36(34)44)13-21-15-27(51-4)33-35(37(21)45)41(49)31-23(39(33)47)8-6-19-10-17(2)12-25(43)29(19)31/h5-8,14-17,24-25,42-45H,9-13H2,1-4H3
InChIKeyAASPEXAITKEFPE-UHFFFAOYSA-N
MW688.73 g/mol
LogP5.49
Rot. Bonds4

About 10-[(1,11-dihydroxy-8-methoxy-3-methyl-7,12-dioxo-1,2,3,4-tetrahydrobenzo[a]anthracen-10-yl)methyl]-1,11-dihydroxy-8-methoxy-3-methyl-1,2,3,4-tetrahydrobenzo[a]anthracene-7,12-dione

10-[(1,11-dihydroxy-8-methoxy-3-methyl-7,12-dioxo-1,2,3,4-tetrahydrobenzo[a]anthracen-10-yl)methyl]-1,11-dihydroxy-8-methoxy-3-methyl-1,2,3,4-tetrahydrobenzo[a]anthracene-7,12-dione (PubChem CID 78174226) has the molecular formula C41H36O10 and a molecular weight of 688.73 g/mol. Its IUPAC name is 10-[(1,11-dihydroxy-8-methoxy-3-methyl-7,12-dioxo-1,2,3,4-tetrahydrobenzo[a]anthracen-10-yl)methyl]-1,11-dihydroxy-8-methoxy-3-methyl-1,2,3,4-tetrahydrobenzo[a]anthracene-7,12-dione.

Molecular Properties

Compound Name10-[(1,11-dihydroxy-8-methoxy-3-methyl-7,12-dioxo-1,2,3,4-tetrahydrobenzo[a]anthracen-10-yl)methyl]-1,11-dihydroxy-8-methoxy-3-methyl-1,2,3,4-tetrahydrobenzo[a]anthracene-7,12-dione
PubChem CID78174226
Molecular FormulaC41H36O10
Molecular Weight688.73 g/mol
Exact Mass688.23
IUPAC Name10-[(1,11-dihydroxy-8-methoxy-3-methyl-7,12-dioxo-1,2,3,4-tetrahydrobenzo[a]anthracen-10-yl)methyl]-1,11-dihydroxy-8-methoxy-3-methyl-1,2,3,4-tetrahydrobenzo[a]anthracene-7,12-dione
SMILESCOc1cc(Cc2cc(OC)c3c(c2O)C(=O)c2c(ccc4c2C(O)CC(C)C4)C3=O)c(O)c2c1C(=O)c1ccc3c(c1C2=O)C(O)CC(C)C3
InChIInChI=1S/C41H36O10/c1-16-9-18-5-7-22-30(28(18)24(42)11-16)40(48)34-32(38(22)46)26(50-3)14-20(36(34)44)13-21-15-27(51-4)33-35(37(21)45)41(49)31-23(39(33)47)8-6-19-10-17(2)12-25(43)29(19)31/h5-8,14-17,24-25,42-45H,9-13H2,1-4H3
InChIKeyAASPEXAITKEFPE-UHFFFAOYSA-N
XLogP5.49
TPSA167.66 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.73
LogP ≤ 55.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 10-[(1,11-dihydroxy-8-methoxy-3-methyl-7,12-dioxo-1,2,3,4-tetrahydrobenzo[a]anthracen-10-yl)methyl]-1,11-dihydroxy-8-methoxy-3-methyl-1,2,3,4-tetrahydrobenzo[a]anthracene-7,12-dione with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 10-[(1,11-dihydroxy-8-methoxy-3-methyl-7,12-dioxo-1,2,3,4-tetrahydrobenzo[a]anthracen-10-yl)methyl]-1,11-dihydroxy-8-methoxy-3-methyl-1,2,3,4-tetrahydrobenzo[a]anthracene-7,12-dione?
The IUPAC name of 10-[(1,11-dihydroxy-8-methoxy-3-methyl-7,12-dioxo-1,2,3,4-tetrahydrobenzo[a]anthracen-10-yl)methyl]-1,11-dihydroxy-8-methoxy-3-methyl-1,2,3,4-tetrahydrobenzo[a]anthracene-7,12-dione (CID 78174226) is 10-[(1,11-dihydroxy-8-methoxy-3-methyl-7,12-dioxo-1,2,3,4-tetrahydrobenzo[a]anthracen-10-yl)methyl]-1,11-dihydroxy-8-methoxy-3-methyl-1,2,3,4-tetrahydrobenzo[a]anthracene-7,12-dione.
What is the SMILES notation for 10-[(1,11-dihydroxy-8-methoxy-3-methyl-7,12-dioxo-1,2,3,4-tetrahydrobenzo[a]anthracen-10-yl)methyl]-1,11-dihydroxy-8-methoxy-3-methyl-1,2,3,4-tetrahydrobenzo[a]anthracene-7,12-dione?
The canonical SMILES for 10-[(1,11-dihydroxy-8-methoxy-3-methyl-7,12-dioxo-1,2,3,4-tetrahydrobenzo[a]anthracen-10-yl)methyl]-1,11-dihydroxy-8-methoxy-3-methyl-1,2,3,4-tetrahydrobenzo[a]anthracene-7,12-dione is COc1cc(Cc2cc(OC)c3c(c2O)C(=O)c2c(ccc4c2C(O)CC(C)C4)C3=O)c(O)c2c1C(=O)c1ccc3c(c1C2=O)C(O)CC(C)C3.
What is the InChIKey of 10-[(1,11-dihydroxy-8-methoxy-3-methyl-7,12-dioxo-1,2,3,4-tetrahydrobenzo[a]anthracen-10-yl)methyl]-1,11-dihydroxy-8-methoxy-3-methyl-1,2,3,4-tetrahydrobenzo[a]anthracene-7,12-dione?
The InChIKey is AASPEXAITKEFPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H36O10/c1-16-9-18-5-7-22-30(28(18)24(42)11-16)40(48)34-32(38(22)46)26(50-3)14-20(36(34)44)13-21-15-27(51-4)33-35(37(21)45)41(49)31-23(39(33)47)8-6-19-10-17(2)12-25(43)29(19)31/h5-8,14-17,24-25,42-45H,9-13H2,1-4H3.
What are the key properties of 10-[(1,11-dihydroxy-8-methoxy-3-methyl-7,12-dioxo-1,2,3,4-tetrahydrobenzo[a]anthracen-10-yl)methyl]-1,11-dihydroxy-8-methoxy-3-methyl-1,2,3,4-tetrahydrobenzo[a]anthracene-7,12-dione?
10-[(1,11-dihydroxy-8-methoxy-3-methyl-7,12-dioxo-1,2,3,4-tetrahydrobenzo[a]anthracen-10-yl)methyl]-1,11-dihydroxy-8-methoxy-3-methyl-1,2,3,4-tetrahydrobenzo[a]anthracene-7,12-dione has a molecular weight of 688.73 g/mol, XLogP of 5.49, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(1,11-dihydroxy-8-methoxy-3-methyl-7,12-dioxo-1,2,3,4-tetrahydrobenzo[a]anthracen-10-yl)methyl]-1,11-dihydroxy-8-methoxy-3-methyl-1,2,3,4-tetrahydrobenzo[a]anthracene-7,12-dione is sourced from PubChem (CID 78174226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).