3,4,8,9-tetrahydroxy-6-methoxy-3-methyl-7-(1,5,6,9-tetrahydroxy-3-methoxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl)-2,4-dihydroanthracen-1-one

C32H30O12 — CID 102147506

IUPAC3,4,8,9-tetrahydroxy-6-methoxy-3-methyl-7-(1,5,6,9-tetrahydroxy-3-methoxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl)-2,4-dihydroanthracen-1-one
SMILESCOc1cc2cc3c(c(O)c2c(O)c1-c1c(OC)cc2cc4c(c(O)c2c1O)C(=O)CC(C)(O)C4O)C(=O)CC(C)(O)C3O
InChIInChI=1S/C32H30O12/c1-31(41)9-15(33)21-13(29(31)39)5-11-7-17(43-3)23(27(37)19(11)25(21)35)24-18(44-4)8-12-6-14-22(26(36)20(12)28(24)38)16(34)10-32(2,42)30(14)40/h5-8,29-30,35-42H,9-10H2,1-4H3
InChIKeyLXKNKBARZQDYLD-UHFFFAOYSA-N
MW606.58 g/mol
LogP3.24
Rot. Bonds3

About 3,4,8,9-tetrahydroxy-6-methoxy-3-methyl-7-(1,5,6,9-tetrahydroxy-3-methoxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl)-2,4-dihydroanthracen-1-one

3,4,8,9-tetrahydroxy-6-methoxy-3-methyl-7-(1,5,6,9-tetrahydroxy-3-methoxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl)-2,4-dihydroanthracen-1-one (PubChem CID 102147506) has the molecular formula C32H30O12 and a molecular weight of 606.58 g/mol. Its IUPAC name is 3,4,8,9-tetrahydroxy-6-methoxy-3-methyl-7-(1,5,6,9-tetrahydroxy-3-methoxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl)-2,4-dihydroanthracen-1-one.

Molecular Properties

Compound Name3,4,8,9-tetrahydroxy-6-methoxy-3-methyl-7-(1,5,6,9-tetrahydroxy-3-methoxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl)-2,4-dihydroanthracen-1-one
PubChem CID102147506
Molecular FormulaC32H30O12
Molecular Weight606.58 g/mol
Exact Mass606.17
IUPAC Name3,4,8,9-tetrahydroxy-6-methoxy-3-methyl-7-(1,5,6,9-tetrahydroxy-3-methoxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl)-2,4-dihydroanthracen-1-one
SMILESCOc1cc2cc3c(c(O)c2c(O)c1-c1c(OC)cc2cc4c(c(O)c2c1O)C(=O)CC(C)(O)C4O)C(=O)CC(C)(O)C3O
InChIInChI=1S/C32H30O12/c1-31(41)9-15(33)21-13(29(31)39)5-11-7-17(43-3)23(27(37)19(11)25(21)35)24-18(44-4)8-12-6-14-22(26(36)20(12)28(24)38)16(34)10-32(2,42)30(14)40/h5-8,29-30,35-42H,9-10H2,1-4H3
InChIKeyLXKNKBARZQDYLD-UHFFFAOYSA-N
XLogP3.24
TPSA214.44 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500606.58
LogP ≤ 53.24
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Analyze 3,4,8,9-tetrahydroxy-6-methoxy-3-methyl-7-(1,5,6,9-tetrahydroxy-3-methoxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl)-2,4-dihydroanthracen-1-one with MolForge

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Related Compounds

(Z)-3-[(1S,2S)-2,10-dihydroxy-5-methoxy-2-methyl-4-oxo-1,3-dihydroanthracen-1-yl]-3-methoxyprop-2-enoic acid
CID 163191416
1,8-dihydroxy-3-methoxy-6-methyl-2-(1,6,9-trihydroxy-3-methoxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl)anthracene-9,10-dione
CID 162959174
(Z)-3-methoxy-3-(2,5,10-trihydroxy-2-(113C)methyl-4-oxo-1,3-dihydroanthracen-1-yl)(1,2,3-13C3)prop-2-enoic acid
CID 10045040
5,10-dihydroxy-2-methoxy-7-methyl-9-[(6S)-1,6,9-trihydroxy-3-methoxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl]anthracene-1,4-dione
CID 154497273
(13R,23S)-3,13,19,23-tetrahydroxy-5,7,29-trimethoxy-13,23-dimethyl-16-oxahexacyclo[15.12.0.02,11.04,9.018,27.020,25]nonacosa-1(17),2,4,6,8,10,18,20(25),26,28-decaene-15,21-dione
CID 100998241
(3S,4R)-3,4,8-trihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
CID 11267725
3,4,8-trihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
CID 72776607
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
methyl (1R)-1-[(1S,2S,6R)-1,2-dihydroxy-3,6-dimethoxy-5-oxocyclohex-3-en-1-yl]-4-hydroxy-7-methoxy-5-methyl-3-oxo-1H-benzo[f][2]benzofuran-6-carboxylate
CID 163096871
(5S,13R,23R)-3,13,19,23-tetrahydroxy-5,7,29-trimethoxy-13,23-dimethyl-16-oxahexacyclo[15.12.0.02,11.04,9.018,27.020,25]nonacosa-1(17),2(11),3,6,9,18,20(25),26,28-nonaene-15,21-dione
CID 163083761
1-(2,9,10-trihydroxy-5-methoxy-2-methyl-4-oxo-1,3-dihydroanthracen-1-yl)ethyl acetate
CID 163114187
(2S,4S)-2,4,9-trihydroxy-6-methoxy-8-methyl-3,4-dihydro-2H-anthracen-1-one
CID 139590311

Frequently Asked Questions

What is the IUPAC name of 3,4,8,9-tetrahydroxy-6-methoxy-3-methyl-7-(1,5,6,9-tetrahydroxy-3-methoxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl)-2,4-dihydroanthracen-1-one?
The IUPAC name of 3,4,8,9-tetrahydroxy-6-methoxy-3-methyl-7-(1,5,6,9-tetrahydroxy-3-methoxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl)-2,4-dihydroanthracen-1-one (CID 102147506) is 3,4,8,9-tetrahydroxy-6-methoxy-3-methyl-7-(1,5,6,9-tetrahydroxy-3-methoxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl)-2,4-dihydroanthracen-1-one.
What is the SMILES notation for 3,4,8,9-tetrahydroxy-6-methoxy-3-methyl-7-(1,5,6,9-tetrahydroxy-3-methoxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl)-2,4-dihydroanthracen-1-one?
The canonical SMILES for 3,4,8,9-tetrahydroxy-6-methoxy-3-methyl-7-(1,5,6,9-tetrahydroxy-3-methoxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl)-2,4-dihydroanthracen-1-one is COc1cc2cc3c(c(O)c2c(O)c1-c1c(OC)cc2cc4c(c(O)c2c1O)C(=O)CC(C)(O)C4O)C(=O)CC(C)(O)C3O.
What is the InChIKey of 3,4,8,9-tetrahydroxy-6-methoxy-3-methyl-7-(1,5,6,9-tetrahydroxy-3-methoxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl)-2,4-dihydroanthracen-1-one?
The InChIKey is LXKNKBARZQDYLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30O12/c1-31(41)9-15(33)21-13(29(31)39)5-11-7-17(43-3)23(27(37)19(11)25(21)35)24-18(44-4)8-12-6-14-22(26(36)20(12)28(24)38)16(34)10-32(2,42)30(14)40/h5-8,29-30,35-42H,9-10H2,1-4H3.
What are the key properties of 3,4,8,9-tetrahydroxy-6-methoxy-3-methyl-7-(1,5,6,9-tetrahydroxy-3-methoxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl)-2,4-dihydroanthracen-1-one?
3,4,8,9-tetrahydroxy-6-methoxy-3-methyl-7-(1,5,6,9-tetrahydroxy-3-methoxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl)-2,4-dihydroanthracen-1-one has a molecular weight of 606.58 g/mol, XLogP of 3.24, 3 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,8,9-tetrahydroxy-6-methoxy-3-methyl-7-(1,5,6,9-tetrahydroxy-3-methoxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl)-2,4-dihydroanthracen-1-one is sourced from PubChem (CID 102147506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).