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

C48H36O15 — CID 24806608

IUPAC1-(3-acetyl-2,6-dihydroxy-4-methoxyphenyl)-6-[(9S)-1-(3-acetyl-2,6-dihydroxy-4-methoxyphenyl)-4,5-dihydroxy-2-methyl-10-oxo-9H-anthracen-9-yl]-4,5-dihydroxy-2-methylanthracene-9,10-dione
SMILESCOc1cc(O)c(-c2c(C)cc(O)c3c2C(=O)c2ccc([C@H]4c5cccc(O)c5C(=O)c5c(O)cc(C)c(-c6c(O)cc(OC)c(C(C)=O)c6O)c54)c(O)c2C3=O)c(O)c1C(C)=O
InChIInChI=1S/C48H36O15/c1-16-12-24(52)39-41(30(16)37-26(54)14-28(62-5)32(18(3)49)45(37)58)34(20-8-7-9-23(51)35(20)47(39)60)21-10-11-22-36(43(21)56)48(61)40-25(53)13-17(2)31(42(40)44(22)57)38-27(55)15-29(63-6)33(19(4)50)46(38)59/h7-15,34,51-56,58-59H,1-6H3/t34-/m1/s1
InChIKeyRZVXPJMOIKHWFB-UUWRZZSWSA-N
MW852.80 g/mol
LogP7.20
Rot. Bonds7

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

1-(3-acetyl-2,6-dihydroxy-4-methoxyphenyl)-6-[(9S)-1-(3-acetyl-2,6-dihydroxy-4-methoxyphenyl)-4,5-dihydroxy-2-methyl-10-oxo-9H-anthracen-9-yl]-4,5-dihydroxy-2-methylanthracene-9,10-dione (PubChem CID 24806608) has the molecular formula C48H36O15 and a molecular weight of 852.80 g/mol. Its IUPAC name is 1-(3-acetyl-2,6-dihydroxy-4-methoxyphenyl)-6-[(9S)-1-(3-acetyl-2,6-dihydroxy-4-methoxyphenyl)-4,5-dihydroxy-2-methyl-10-oxo-9H-anthracen-9-yl]-4,5-dihydroxy-2-methylanthracene-9,10-dione.

Molecular Properties

Compound Name1-(3-acetyl-2,6-dihydroxy-4-methoxyphenyl)-6-[(9S)-1-(3-acetyl-2,6-dihydroxy-4-methoxyphenyl)-4,5-dihydroxy-2-methyl-10-oxo-9H-anthracen-9-yl]-4,5-dihydroxy-2-methylanthracene-9,10-dione
PubChem CID24806608
Molecular FormulaC48H36O15
Molecular Weight852.80 g/mol
Exact Mass852.21
IUPAC Name1-(3-acetyl-2,6-dihydroxy-4-methoxyphenyl)-6-[(9S)-1-(3-acetyl-2,6-dihydroxy-4-methoxyphenyl)-4,5-dihydroxy-2-methyl-10-oxo-9H-anthracen-9-yl]-4,5-dihydroxy-2-methylanthracene-9,10-dione
SMILESCOc1cc(O)c(-c2c(C)cc(O)c3c2C(=O)c2ccc([C@H]4c5cccc(O)c5C(=O)c5c(O)cc(C)c(-c6c(O)cc(OC)c(C(C)=O)c6O)c54)c(O)c2C3=O)c(O)c1C(C)=O
InChIInChI=1S/C48H36O15/c1-16-12-24(52)39-41(30(16)37-26(54)14-28(62-5)32(18(3)49)45(37)58)34(20-8-7-9-23(51)35(20)47(39)60)21-10-11-22-36(43(21)56)48(61)40-25(53)13-17(2)31(42(40)44(22)57)38-27(55)15-29(63-6)33(19(4)50)46(38)59/h7-15,34,51-56,58-59H,1-6H3/t34-/m1/s1
InChIKeyRZVXPJMOIKHWFB-UUWRZZSWSA-N
XLogP7.20
TPSA265.65 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms63
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500852.80
LogP ≤ 57.20
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 1-(3-acetyl-2,6-dihydroxy-4-methoxyphenyl)-6-[(9S)-1-(3-acetyl-2,6-dihydroxy-4-methoxyphenyl)-4,5-dihydroxy-2-methyl-10-oxo-9H-anthracen-9-yl]-4,5-dihydroxy-2-methylanthracene-9,10-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-acetyl-2,4-dihydroxy-6-methoxyphenyl)-4,5-dihydroxy-2-methylanthracene-9,10-dione
CID 11729754
1-(3-acetyl-2,6-dihydroxy-4-methoxyphenyl)-4-hydroxy-2-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione
CID 11018134
1,4,5-trihydroxy-2-methylanthracene-9,10-dione
CID 10151
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
1,5,8-trihydroxy-3-methyl-9,10-dioxoanthracene-2-carboxylic acid
CID 162872579
8-hydroxy-7-(4-hydroxy-7-methoxy-2-methyl-5,8-dioxonaphthalen-1-yl)-2-methoxy-6-methylnaphthalene-1,4-dione
CID 14237026
2-(3-acetyl-4,6-dihydroxy-2-methoxyphenyl)-1,8-dihydroxy-3-(hydroxymethyl)anthracene-9,10-dione
CID 162801086
10-(4,5-dihydroxy-2-methoxy-10-oxo-9H-anthracen-9-yl)-1,8-dihydroxy-3-methoxy-10H-anthracen-9-one
CID 162871582
methyl 2-(1,4-dihydroxy-5-methoxy-9,10-dioxoanthracen-2-yl)acetate
CID 95931027
ethyl 1-hydroxy-5-methoxy-9,10-dioxoanthracene-2-carboxylate
CID 134937894
1-hydroxy-5-methoxy-2-(2-oxopropyl)anthracene-9,10-dione
CID 11109668
(1-hydroxy-8-methoxy-9,10-dioxoanthracen-2-yl) acetate
CID 67569882

Frequently Asked Questions

What is the IUPAC name of 1-(3-acetyl-2,6-dihydroxy-4-methoxyphenyl)-6-[(9S)-1-(3-acetyl-2,6-dihydroxy-4-methoxyphenyl)-4,5-dihydroxy-2-methyl-10-oxo-9H-anthracen-9-yl]-4,5-dihydroxy-2-methylanthracene-9,10-dione?
The IUPAC name of 1-(3-acetyl-2,6-dihydroxy-4-methoxyphenyl)-6-[(9S)-1-(3-acetyl-2,6-dihydroxy-4-methoxyphenyl)-4,5-dihydroxy-2-methyl-10-oxo-9H-anthracen-9-yl]-4,5-dihydroxy-2-methylanthracene-9,10-dione (CID 24806608) is 1-(3-acetyl-2,6-dihydroxy-4-methoxyphenyl)-6-[(9S)-1-(3-acetyl-2,6-dihydroxy-4-methoxyphenyl)-4,5-dihydroxy-2-methyl-10-oxo-9H-anthracen-9-yl]-4,5-dihydroxy-2-methylanthracene-9,10-dione.
What is the SMILES notation for 1-(3-acetyl-2,6-dihydroxy-4-methoxyphenyl)-6-[(9S)-1-(3-acetyl-2,6-dihydroxy-4-methoxyphenyl)-4,5-dihydroxy-2-methyl-10-oxo-9H-anthracen-9-yl]-4,5-dihydroxy-2-methylanthracene-9,10-dione?
The canonical SMILES for 1-(3-acetyl-2,6-dihydroxy-4-methoxyphenyl)-6-[(9S)-1-(3-acetyl-2,6-dihydroxy-4-methoxyphenyl)-4,5-dihydroxy-2-methyl-10-oxo-9H-anthracen-9-yl]-4,5-dihydroxy-2-methylanthracene-9,10-dione is COc1cc(O)c(-c2c(C)cc(O)c3c2C(=O)c2ccc([C@H]4c5cccc(O)c5C(=O)c5c(O)cc(C)c(-c6c(O)cc(OC)c(C(C)=O)c6O)c54)c(O)c2C3=O)c(O)c1C(C)=O.
What is the InChIKey of 1-(3-acetyl-2,6-dihydroxy-4-methoxyphenyl)-6-[(9S)-1-(3-acetyl-2,6-dihydroxy-4-methoxyphenyl)-4,5-dihydroxy-2-methyl-10-oxo-9H-anthracen-9-yl]-4,5-dihydroxy-2-methylanthracene-9,10-dione?
The InChIKey is RZVXPJMOIKHWFB-UUWRZZSWSA-N. The full InChI is InChI=1S/C48H36O15/c1-16-12-24(52)39-41(30(16)37-26(54)14-28(62-5)32(18(3)49)45(37)58)34(20-8-7-9-23(51)35(20)47(39)60)21-10-11-22-36(43(21)56)48(61)40-25(53)13-17(2)31(42(40)44(22)57)38-27(55)15-29(63-6)33(19(4)50)46(38)59/h7-15,34,51-56,58-59H,1-6H3/t34-/m1/s1.
What are the key properties of 1-(3-acetyl-2,6-dihydroxy-4-methoxyphenyl)-6-[(9S)-1-(3-acetyl-2,6-dihydroxy-4-methoxyphenyl)-4,5-dihydroxy-2-methyl-10-oxo-9H-anthracen-9-yl]-4,5-dihydroxy-2-methylanthracene-9,10-dione?
1-(3-acetyl-2,6-dihydroxy-4-methoxyphenyl)-6-[(9S)-1-(3-acetyl-2,6-dihydroxy-4-methoxyphenyl)-4,5-dihydroxy-2-methyl-10-oxo-9H-anthracen-9-yl]-4,5-dihydroxy-2-methylanthracene-9,10-dione has a molecular weight of 852.80 g/mol, XLogP of 7.20, 7 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-acetyl-2,6-dihydroxy-4-methoxyphenyl)-6-[(9S)-1-(3-acetyl-2,6-dihydroxy-4-methoxyphenyl)-4,5-dihydroxy-2-methyl-10-oxo-9H-anthracen-9-yl]-4,5-dihydroxy-2-methylanthracene-9,10-dione is sourced from PubChem (CID 24806608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).