4,5-dihydroxy-1-[(10S)-1-hydroxy-6-methyl-9-oxo-10-(3,4,5-trihydroxy-6-methyloxan-2-yl)-10H-anthracen-2-yl]-2-methylanthracene-9,10-dione

C36H30O10 — CID 163060996

About 4,5-dihydroxy-1-[(10S)-1-hydroxy-6-methyl-9-oxo-10-(3,4,5-trihydroxy-6-methyloxan-2-yl)-10H-anthracen-2-yl]-2-methylanthracene-9,10-dione

4,5-dihydroxy-1-[(10S)-1-hydroxy-6-methyl-9-oxo-10-(3,4,5-trihydroxy-6-methyloxan-2-yl)-10H-anthracen-2-yl]-2-methylanthracene-9,10-dione (PubChem CID 163060996) has the molecular formula C36H30O10 and a molecular weight of 622.63 g/mol. Its IUPAC name is 4,5-dihydroxy-1-[(10S)-1-hydroxy-6-methyl-9-oxo-10-(3,4,5-trihydroxy-6-methyloxan-2-yl)-10H-anthracen-2-yl]-2-methylanthracene-9,10-dione.

Molecular Properties

• Compound Name: 4,5-dihydroxy-1-[(10S)-1-hydroxy-6-methyl-9-oxo-10-(3,4,5-trihydroxy-6-methyloxan-2-yl)-10H-anthracen-2-yl]-2-methylanthracene-9,10-dione
• PubChem CID: 163060996
• Molecular Formula: C36H30O10
• Molecular Weight: 622.63 g/mol
• Exact Mass: 622.18
• IUPAC Name: 4,5-dihydroxy-1-[(10S)-1-hydroxy-6-methyl-9-oxo-10-(3,4,5-trihydroxy-6-methyloxan-2-yl)-10H-anthracen-2-yl]-2-methylanthracene-9,10-dione
• SMILES: Cc1ccc2c(c1)[C@H](C1OC(C)C(O)C(O)C1O)c1ccc(-c3c(C)cc(O)c4c3C(=O)c3cccc(O)c3C4=O)c(O)c1C2=O
• InChI: InChI=1S/C36H30O10/c1-13-7-8-16-20(11-13)24(36-35(45)34(44)29(39)15(3)46-36)17-9-10-19(31(41)26(17)30(16)40)23-14(2)12-22(38)27-28(23)32(42)18-5-4-6-21(37)25(18)33(27)43/h4-12,15,24,29,34-39,41,44-45H,1-3H3/t15?,24-,29?,34?,35?,36?/m1/s1
• InChIKey: GEWHOJFATUTRQJ-ULPSNTNFSA-N
• XLogP: 3.41
• TPSA: 181.82 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.63
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,5-dihydroxy-1-[(10S)-1-hydroxy-6-methyl-9-oxo-10-(3,4,5-trihydroxy-6-methyloxan-2-yl)-10H-anthracen-2-yl]-2-methylanthracene-9,10-dione?

The IUPAC name of 4,5-dihydroxy-1-[(10S)-1-hydroxy-6-methyl-9-oxo-10-(3,4,5-trihydroxy-6-methyloxan-2-yl)-10H-anthracen-2-yl]-2-methylanthracene-9,10-dione (CID 163060996) is 4,5-dihydroxy-1-[(10S)-1-hydroxy-6-methyl-9-oxo-10-(3,4,5-trihydroxy-6-methyloxan-2-yl)-10H-anthracen-2-yl]-2-methylanthracene-9,10-dione.

What is the SMILES notation for 4,5-dihydroxy-1-[(10S)-1-hydroxy-6-methyl-9-oxo-10-(3,4,5-trihydroxy-6-methyloxan-2-yl)-10H-anthracen-2-yl]-2-methylanthracene-9,10-dione?

The canonical SMILES for 4,5-dihydroxy-1-[(10S)-1-hydroxy-6-methyl-9-oxo-10-(3,4,5-trihydroxy-6-methyloxan-2-yl)-10H-anthracen-2-yl]-2-methylanthracene-9,10-dione is Cc1ccc2c(c1)[C@H](C1OC(C)C(O)C(O)C1O)c1ccc(-c3c(C)cc(O)c4c3C(=O)c3cccc(O)c3C4=O)c(O)c1C2=O.

What is the InChIKey of 4,5-dihydroxy-1-[(10S)-1-hydroxy-6-methyl-9-oxo-10-(3,4,5-trihydroxy-6-methyloxan-2-yl)-10H-anthracen-2-yl]-2-methylanthracene-9,10-dione?

The InChIKey is GEWHOJFATUTRQJ-ULPSNTNFSA-N. The full InChI is InChI=1S/C36H30O10/c1-13-7-8-16-20(11-13)24(36-35(45)34(44)29(39)15(3)46-36)17-9-10-19(31(41)26(17)30(16)40)23-14(2)12-22(38)27-28(23)32(42)18-5-4-6-21(37)25(18)33(27)43/h4-12,15,24,29,34-39,41,44-45H,1-3H3/t15?,24-,29?,34?,35?,36?/m1/s1.

What are the key properties of 4,5-dihydroxy-1-[(10S)-1-hydroxy-6-methyl-9-oxo-10-(3,4,5-trihydroxy-6-methyloxan-2-yl)-10H-anthracen-2-yl]-2-methylanthracene-9,10-dione?

4,5-dihydroxy-1-[(10S)-1-hydroxy-6-methyl-9-oxo-10-(3,4,5-trihydroxy-6-methyloxan-2-yl)-10H-anthracen-2-yl]-2-methylanthracene-9,10-dione has a molecular weight of 622.63 g/mol, XLogP of 3.41, 2 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5-dihydroxy-1-[(10S)-1-hydroxy-6-methyl-9-oxo-10-(3,4,5-trihydroxy-6-methyloxan-2-yl)-10H-anthracen-2-yl]-2-methylanthracene-9,10-dione is sourced from PubChem (CID 163060996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).