(2R,3R)-5-[2,8-dihydroxy-6-methoxy-3-methyl-9,10-dioxo-7-[(5S,6R,7S,8R)-4,5,6,7,8-pentahydroxy-2-methoxy-7-methyl-9,10-dioxo-6,8-dihydro-5H-anthracen-1-yl]anthracen-1-yl]-1,2,3,4,8-pentahydroxy-6-methoxy-3-methyl-2H-anthracene-9,10-dione

C48H38O21 — CID 136986997

About (2R,3R)-5-[2,8-dihydroxy-6-methoxy-3-methyl-9,10-dioxo-7-[(5S,6R,7S,8R)-4,5,6,7,8-pentahydroxy-2-methoxy-7-methyl-9,10-dioxo-6,8-dihydro-5H-anthracen-1-yl]anthracen-1-yl]-1,2,3,4,8-pentahydroxy-6-methoxy-3-methyl-2H-anthracene-9,10-dione

(2R,3R)-5-[2,8-dihydroxy-6-methoxy-3-methyl-9,10-dioxo-7-[(5S,6R,7S,8R)-4,5,6,7,8-pentahydroxy-2-methoxy-7-methyl-9,10-dioxo-6,8-dihydro-5H-anthracen-1-yl]anthracen-1-yl]-1,2,3,4,8-pentahydroxy-6-methoxy-3-methyl-2H-anthracene-9,10-dione (PubChem CID 136986997) has the molecular formula C48H38O21 and a molecular weight of 950.81 g/mol. Its IUPAC name is (2R,3R)-5-[2,8-dihydroxy-6-methoxy-3-methyl-9,10-dioxo-7-[(5S,6R,7S,8R)-4,5,6,7,8-pentahydroxy-2-methoxy-7-methyl-9,10-dioxo-6,8-dihydro-5H-anthracen-1-yl]anthracen-1-yl]-1,2,3,4,8-pentahydroxy-6-methoxy-3-methyl-2H-anthracene-9,10-dione.

Molecular Properties

• Compound Name: (2R,3R)-5-[2,8-dihydroxy-6-methoxy-3-methyl-9,10-dioxo-7-[(5S,6R,7S,8R)-4,5,6,7,8-pentahydroxy-2-methoxy-7-methyl-9,10-dioxo-6,8-dihydro-5H-anthracen-1-yl]anthracen-1-yl]-1,2,3,4,8-pentahydroxy-6-methoxy-3-methyl-2H-anthracene-9,10-dione
• PubChem CID: 136986997
• Molecular Formula: C48H38O21
• Molecular Weight: 950.81 g/mol
• Exact Mass: 950.19
• IUPAC Name: (2R,3R)-5-[2,8-dihydroxy-6-methoxy-3-methyl-9,10-dioxo-7-[(5S,6R,7S,8R)-4,5,6,7,8-pentahydroxy-2-methoxy-7-methyl-9,10-dioxo-6,8-dihydro-5H-anthracen-1-yl]anthracen-1-yl]-1,2,3,4,8-pentahydroxy-6-methoxy-3-methyl-2H-anthracene-9,10-dione
• SMILES: COc1cc2c(c(O)c1-c1c(OC)cc(O)c3c1C(=O)C1=C(C3=O)[C@H](O)[C@@H](O)[C@@](C)(O)[C@@H]1O)C(=O)c1c(cc(C)c(O)c1-c1c(OC)cc(O)c3c1C(=O)C1=C(O)[C@](C)(O)[C@H](O)C(O)=C1C3=O)C2=O
• InChI: InChI=1S/C48H38O21/c1-11-7-12-19(26(33(11)51)24-18(69-6)10-15(50)22-28(24)40(58)32-30(38(22)56)42(60)46(64)48(3,66)44(32)62)35(53)20-13(34(12)52)8-16(67-4)25(36(20)54)23-17(68-5)9-14(49)21-27(23)39(57)31-29(37(21)55)41(59)45(63)47(2,65)43(31)61/h7-10,41,43,45-46,49-51,54,59-66H,1-6H3/t41-,43+,45+,46+,47-,48-/m0/s1
• InChIKey: HDXLYKBKJYLDPJ-ZSSKLDDPSA-N
• XLogP: 1.60
• TPSA: 372.87 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 21
• Rotatable Bonds: 5
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	950.81
LogP ≤ 5	1.60
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-5-[2,8-dihydroxy-6-methoxy-3-methyl-9,10-dioxo-7-[(5S,6R,7S,8R)-4,5,6,7,8-pentahydroxy-2-methoxy-7-methyl-9,10-dioxo-6,8-dihydro-5H-anthracen-1-yl]anthracen-1-yl]-1,2,3,4,8-pentahydroxy-6-methoxy-3-methyl-2H-anthracene-9,10-dione?

The IUPAC name of (2R,3R)-5-[2,8-dihydroxy-6-methoxy-3-methyl-9,10-dioxo-7-[(5S,6R,7S,8R)-4,5,6,7,8-pentahydroxy-2-methoxy-7-methyl-9,10-dioxo-6,8-dihydro-5H-anthracen-1-yl]anthracen-1-yl]-1,2,3,4,8-pentahydroxy-6-methoxy-3-methyl-2H-anthracene-9,10-dione (CID 136986997) is (2R,3R)-5-[2,8-dihydroxy-6-methoxy-3-methyl-9,10-dioxo-7-[(5S,6R,7S,8R)-4,5,6,7,8-pentahydroxy-2-methoxy-7-methyl-9,10-dioxo-6,8-dihydro-5H-anthracen-1-yl]anthracen-1-yl]-1,2,3,4,8-pentahydroxy-6-methoxy-3-methyl-2H-anthracene-9,10-dione.

What is the SMILES notation for (2R,3R)-5-[2,8-dihydroxy-6-methoxy-3-methyl-9,10-dioxo-7-[(5S,6R,7S,8R)-4,5,6,7,8-pentahydroxy-2-methoxy-7-methyl-9,10-dioxo-6,8-dihydro-5H-anthracen-1-yl]anthracen-1-yl]-1,2,3,4,8-pentahydroxy-6-methoxy-3-methyl-2H-anthracene-9,10-dione?

The canonical SMILES for (2R,3R)-5-[2,8-dihydroxy-6-methoxy-3-methyl-9,10-dioxo-7-[(5S,6R,7S,8R)-4,5,6,7,8-pentahydroxy-2-methoxy-7-methyl-9,10-dioxo-6,8-dihydro-5H-anthracen-1-yl]anthracen-1-yl]-1,2,3,4,8-pentahydroxy-6-methoxy-3-methyl-2H-anthracene-9,10-dione is COc1cc2c(c(O)c1-c1c(OC)cc(O)c3c1C(=O)C1=C(C3=O)[C@H](O)[C@@H](O)[C@@](C)(O)[C@@H]1O)C(=O)c1c(cc(C)c(O)c1-c1c(OC)cc(O)c3c1C(=O)C1=C(O)[C@](C)(O)[C@H](O)C(O)=C1C3=O)C2=O.

What is the InChIKey of (2R,3R)-5-[2,8-dihydroxy-6-methoxy-3-methyl-9,10-dioxo-7-[(5S,6R,7S,8R)-4,5,6,7,8-pentahydroxy-2-methoxy-7-methyl-9,10-dioxo-6,8-dihydro-5H-anthracen-1-yl]anthracen-1-yl]-1,2,3,4,8-pentahydroxy-6-methoxy-3-methyl-2H-anthracene-9,10-dione?

The InChIKey is HDXLYKBKJYLDPJ-ZSSKLDDPSA-N. The full InChI is InChI=1S/C48H38O21/c1-11-7-12-19(26(33(11)51)24-18(69-6)10-15(50)22-28(24)40(58)32-30(38(22)56)42(60)46(64)48(3,66)44(32)62)35(53)20-13(34(12)52)8-16(67-4)25(36(20)54)23-17(68-5)9-14(49)21-27(23)39(57)31-29(37(21)55)41(59)45(63)47(2,65)43(31)61/h7-10,41,43,45-46,49-51,54,59-66H,1-6H3/t41-,43+,45+,46+,47-,48-/m0/s1.

What are the key properties of (2R,3R)-5-[2,8-dihydroxy-6-methoxy-3-methyl-9,10-dioxo-7-[(5S,6R,7S,8R)-4,5,6,7,8-pentahydroxy-2-methoxy-7-methyl-9,10-dioxo-6,8-dihydro-5H-anthracen-1-yl]anthracen-1-yl]-1,2,3,4,8-pentahydroxy-6-methoxy-3-methyl-2H-anthracene-9,10-dione?

(2R,3R)-5-[2,8-dihydroxy-6-methoxy-3-methyl-9,10-dioxo-7-[(5S,6R,7S,8R)-4,5,6,7,8-pentahydroxy-2-methoxy-7-methyl-9,10-dioxo-6,8-dihydro-5H-anthracen-1-yl]anthracen-1-yl]-1,2,3,4,8-pentahydroxy-6-methoxy-3-methyl-2H-anthracene-9,10-dione has a molecular weight of 950.81 g/mol, XLogP of 1.60, 5 rotatable bonds, 12 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-5-[2,8-dihydroxy-6-methoxy-3-methyl-9,10-dioxo-7-[(5S,6R,7S,8R)-4,5,6,7,8-pentahydroxy-2-methoxy-7-methyl-9,10-dioxo-6,8-dihydro-5H-anthracen-1-yl]anthracen-1-yl]-1,2,3,4,8-pentahydroxy-6-methoxy-3-methyl-2H-anthracene-9,10-dione is sourced from PubChem (CID 136986997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).