1,8-dihydroxy-3-methoxy-6-methyl-2-[(2S,3S)-2,3,10-trihydroxy-5,7-dimethoxy-2-methyl-4-oxo-1,3-dihydroanthracen-9-yl]anthracene-9,10-dione

C33H28O11 — CID 10579469

About 1,8-dihydroxy-3-methoxy-6-methyl-2-[(2S,3S)-2,3,10-trihydroxy-5,7-dimethoxy-2-methyl-4-oxo-1,3-dihydroanthracen-9-yl]anthracene-9,10-dione

1,8-dihydroxy-3-methoxy-6-methyl-2-[(2S,3S)-2,3,10-trihydroxy-5,7-dimethoxy-2-methyl-4-oxo-1,3-dihydroanthracen-9-yl]anthracene-9,10-dione (PubChem CID 10579469) has the molecular formula C33H28O11 and a molecular weight of 600.58 g/mol. Its IUPAC name is 1,8-dihydroxy-3-methoxy-6-methyl-2-[(2S,3S)-2,3,10-trihydroxy-5,7-dimethoxy-2-methyl-4-oxo-1,3-dihydroanthracen-9-yl]anthracene-9,10-dione.

Molecular Properties

• Compound Name: 1,8-dihydroxy-3-methoxy-6-methyl-2-[(2S,3S)-2,3,10-trihydroxy-5,7-dimethoxy-2-methyl-4-oxo-1,3-dihydroanthracen-9-yl]anthracene-9,10-dione
• PubChem CID: 10579469
• Molecular Formula: C33H28O11
• Molecular Weight: 600.58 g/mol
• Exact Mass: 600.16
• IUPAC Name: 1,8-dihydroxy-3-methoxy-6-methyl-2-[(2S,3S)-2,3,10-trihydroxy-5,7-dimethoxy-2-methyl-4-oxo-1,3-dihydroanthracen-9-yl]anthracene-9,10-dione
• SMILES: COc1cc(OC)c2c(O)c3c(c(-c4c(OC)cc5c(c4O)C(=O)c4c(O)cc(C)cc4C5=O)c2c1)C[C@](C)(O)[C@H](O)C3=O
• InChI: InChI=1S/C33H28O11/c1-12-6-15-22(18(34)7-12)28(36)24-16(27(15)35)10-20(44-5)26(30(24)38)21-14-8-13(42-3)9-19(43-4)23(14)29(37)25-17(21)11-33(2,41)32(40)31(25)39/h6-10,32,34,37-38,40-41H,11H2,1-5H3/t32-,33+/m1/s1
• InChIKey: FWOHGTUCKDNPLQ-SAIUNTKASA-N
• XLogP: 3.58
• TPSA: 180.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.58
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,8-dihydroxy-3-methoxy-6-methyl-2-[(2S,3S)-2,3,10-trihydroxy-5,7-dimethoxy-2-methyl-4-oxo-1,3-dihydroanthracen-9-yl]anthracene-9,10-dione?

The IUPAC name of 1,8-dihydroxy-3-methoxy-6-methyl-2-[(2S,3S)-2,3,10-trihydroxy-5,7-dimethoxy-2-methyl-4-oxo-1,3-dihydroanthracen-9-yl]anthracene-9,10-dione (CID 10579469) is 1,8-dihydroxy-3-methoxy-6-methyl-2-[(2S,3S)-2,3,10-trihydroxy-5,7-dimethoxy-2-methyl-4-oxo-1,3-dihydroanthracen-9-yl]anthracene-9,10-dione.

What is the SMILES notation for 1,8-dihydroxy-3-methoxy-6-methyl-2-[(2S,3S)-2,3,10-trihydroxy-5,7-dimethoxy-2-methyl-4-oxo-1,3-dihydroanthracen-9-yl]anthracene-9,10-dione?

The canonical SMILES for 1,8-dihydroxy-3-methoxy-6-methyl-2-[(2S,3S)-2,3,10-trihydroxy-5,7-dimethoxy-2-methyl-4-oxo-1,3-dihydroanthracen-9-yl]anthracene-9,10-dione is COc1cc(OC)c2c(O)c3c(c(-c4c(OC)cc5c(c4O)C(=O)c4c(O)cc(C)cc4C5=O)c2c1)C[C@](C)(O)[C@H](O)C3=O.

What is the InChIKey of 1,8-dihydroxy-3-methoxy-6-methyl-2-[(2S,3S)-2,3,10-trihydroxy-5,7-dimethoxy-2-methyl-4-oxo-1,3-dihydroanthracen-9-yl]anthracene-9,10-dione?

The InChIKey is FWOHGTUCKDNPLQ-SAIUNTKASA-N. The full InChI is InChI=1S/C33H28O11/c1-12-6-15-22(18(34)7-12)28(36)24-16(27(15)35)10-20(44-5)26(30(24)38)21-14-8-13(42-3)9-19(43-4)23(14)29(37)25-17(21)11-33(2,41)32(40)31(25)39/h6-10,32,34,37-38,40-41H,11H2,1-5H3/t32-,33+/m1/s1.

What are the key properties of 1,8-dihydroxy-3-methoxy-6-methyl-2-[(2S,3S)-2,3,10-trihydroxy-5,7-dimethoxy-2-methyl-4-oxo-1,3-dihydroanthracen-9-yl]anthracene-9,10-dione?

1,8-dihydroxy-3-methoxy-6-methyl-2-[(2S,3S)-2,3,10-trihydroxy-5,7-dimethoxy-2-methyl-4-oxo-1,3-dihydroanthracen-9-yl]anthracene-9,10-dione has a molecular weight of 600.58 g/mol, XLogP of 3.58, 4 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1,8-dihydroxy-3-methoxy-6-methyl-2-[(2S,3S)-2,3,10-trihydroxy-5,7-dimethoxy-2-methyl-4-oxo-1,3-dihydroanthracen-9-yl]anthracene-9,10-dione is sourced from PubChem (CID 10579469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).