4,5-dihydroxy-2-methyl-1-[(10R)-1,8,10-trihydroxy-6-methyl-9-oxo-10-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]anthracen-2-yl]anthracene-9,10-dione

C35H28O12 — CID 162817163

IUPAC4,5-dihydroxy-2-methyl-1-[(10R)-1,8,10-trihydroxy-6-methyl-9-oxo-10-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]anthracen-2-yl]anthracene-9,10-dione
SMILESCc1cc(O)c2c(c1)[C@@](O)([C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)c1ccc(-c3c(C)cc(O)c4c3C(=O)c3cccc(O)c3C4=O)c(O)c1C2=O
InChIInChI=1S/C35H28O12/c1-12-8-17-24(19(37)9-12)32(44)25-16(35(17,46)34-33(45)30(42)21(39)11-47-34)7-6-15(28(25)40)22-13(2)10-20(38)26-27(22)29(41)14-4-3-5-18(36)23(14)31(26)43/h3-10,21,30,33-34,36-40,42,45-46H,11H2,1-2H3/t21-,30+,33-,34-,35-/m1/s1
InChIKeyGGCHFIVWBMPSGW-ZWZWHVRYSA-N
MW640.60 g/mol
LogP1.83
Rot. Bonds2

About 4,5-dihydroxy-2-methyl-1-[(10R)-1,8,10-trihydroxy-6-methyl-9-oxo-10-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]anthracen-2-yl]anthracene-9,10-dione

4,5-dihydroxy-2-methyl-1-[(10R)-1,8,10-trihydroxy-6-methyl-9-oxo-10-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]anthracen-2-yl]anthracene-9,10-dione (PubChem CID 162817163) has the molecular formula C35H28O12 and a molecular weight of 640.60 g/mol. Its IUPAC name is 4,5-dihydroxy-2-methyl-1-[(10R)-1,8,10-trihydroxy-6-methyl-9-oxo-10-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]anthracen-2-yl]anthracene-9,10-dione.

Molecular Properties

Compound Name4,5-dihydroxy-2-methyl-1-[(10R)-1,8,10-trihydroxy-6-methyl-9-oxo-10-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]anthracen-2-yl]anthracene-9,10-dione
PubChem CID162817163
Molecular FormulaC35H28O12
Molecular Weight640.60 g/mol
Exact Mass640.16
IUPAC Name4,5-dihydroxy-2-methyl-1-[(10R)-1,8,10-trihydroxy-6-methyl-9-oxo-10-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]anthracen-2-yl]anthracene-9,10-dione
SMILESCc1cc(O)c2c(c1)[C@@](O)([C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)c1ccc(-c3c(C)cc(O)c4c3C(=O)c3cccc(O)c3C4=O)c(O)c1C2=O
InChIInChI=1S/C35H28O12/c1-12-8-17-24(19(37)9-12)32(44)25-16(35(17,46)34-33(45)30(42)21(39)11-47-34)7-6-15(28(25)40)22-13(2)10-20(38)26-27(22)29(41)14-4-3-5-18(36)23(14)31(26)43/h3-10,21,30,33-34,36-40,42,45-46H,11H2,1-2H3/t21-,30+,33-,34-,35-/m1/s1
InChIKeyGGCHFIVWBMPSGW-ZWZWHVRYSA-N
XLogP1.83
TPSA222.28 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500640.60
LogP ≤ 51.83
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4,5-dihydroxy-2-methyl-1-[(10R)-1,8,10-trihydroxy-6-methyl-9-oxo-10-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]anthracen-2-yl]anthracene-9,10-dione with MolForge

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Related Compounds

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
1,4,5-trihydroxy-2-methylanthracene-9,10-dione
CID 10151
[(2S,3R,4R,5S)-5-acetyloxy-3-hydroxy-2-[(9R)-4,5,9-trihydroxy-2-methoxy-7-methyl-10-oxoanthracen-9-yl]oxan-4-yl] 3-methylbut-2-enoate
CID 44558978
8-(4,5-dihydroxy-7-methyl-9,10-dioxoanthracen-1-yl)-1,4,5-trihydroxy-2-methylanthracene-9,10-dione
CID 5458849
1,4,5-trihydroxy-2-methyl-8-(2,4,5-trihydroxy-7-methyl-9,10-dioxoanthracen-1-yl)anthracene-9,10-dione
CID 5491374
(10R)-10-(1,8-dihydroxy-6-methyl-9-oxo-10H-anthracen-2-yl)-1,8,10-trihydroxy-3-methylanthracen-9-one
CID 163004894
1,4,8-trihydroxy-6-methyl-2-(1,4,8-trihydroxy-6-methyl-9,10-dioxoanthracen-2-yl)anthracene-9,10-dione
CID 25112177
1-(3-acetyl-2,4-dihydroxy-6-methoxyphenyl)-4,5-dihydroxy-2-methylanthracene-9,10-dione
CID 11729754
1-hydroxy-5-methylanthracene-9,10-dione
CID 10490094
2-chloro-7-(1,8-dihydroxy-3-methyl-9,10-dioxoanthracen-2-yl)-1,3,8-trihydroxy-6-methylanthracene-9,10-dione
CID 90871622
1,3,4,5-tetrahydroxy-2-methylanthracene-9,10-dione
CID 71325692
(10S)-1,8,10-trihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracen-9-one
CID 51683809

Frequently Asked Questions

What is the IUPAC name of 4,5-dihydroxy-2-methyl-1-[(10R)-1,8,10-trihydroxy-6-methyl-9-oxo-10-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]anthracen-2-yl]anthracene-9,10-dione?
The IUPAC name of 4,5-dihydroxy-2-methyl-1-[(10R)-1,8,10-trihydroxy-6-methyl-9-oxo-10-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]anthracen-2-yl]anthracene-9,10-dione (CID 162817163) is 4,5-dihydroxy-2-methyl-1-[(10R)-1,8,10-trihydroxy-6-methyl-9-oxo-10-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]anthracen-2-yl]anthracene-9,10-dione.
What is the SMILES notation for 4,5-dihydroxy-2-methyl-1-[(10R)-1,8,10-trihydroxy-6-methyl-9-oxo-10-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]anthracen-2-yl]anthracene-9,10-dione?
The canonical SMILES for 4,5-dihydroxy-2-methyl-1-[(10R)-1,8,10-trihydroxy-6-methyl-9-oxo-10-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]anthracen-2-yl]anthracene-9,10-dione is Cc1cc(O)c2c(c1)[C@@](O)([C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)c1ccc(-c3c(C)cc(O)c4c3C(=O)c3cccc(O)c3C4=O)c(O)c1C2=O.
What is the InChIKey of 4,5-dihydroxy-2-methyl-1-[(10R)-1,8,10-trihydroxy-6-methyl-9-oxo-10-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]anthracen-2-yl]anthracene-9,10-dione?
The InChIKey is GGCHFIVWBMPSGW-ZWZWHVRYSA-N. The full InChI is InChI=1S/C35H28O12/c1-12-8-17-24(19(37)9-12)32(44)25-16(35(17,46)34-33(45)30(42)21(39)11-47-34)7-6-15(28(25)40)22-13(2)10-20(38)26-27(22)29(41)14-4-3-5-18(36)23(14)31(26)43/h3-10,21,30,33-34,36-40,42,45-46H,11H2,1-2H3/t21-,30+,33-,34-,35-/m1/s1.
What are the key properties of 4,5-dihydroxy-2-methyl-1-[(10R)-1,8,10-trihydroxy-6-methyl-9-oxo-10-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]anthracen-2-yl]anthracene-9,10-dione?
4,5-dihydroxy-2-methyl-1-[(10R)-1,8,10-trihydroxy-6-methyl-9-oxo-10-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]anthracen-2-yl]anthracene-9,10-dione has a molecular weight of 640.60 g/mol, XLogP of 1.83, 2 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydroxy-2-methyl-1-[(10R)-1,8,10-trihydroxy-6-methyl-9-oxo-10-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]anthracen-2-yl]anthracene-9,10-dione is sourced from PubChem (CID 162817163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).