(3R)-7-chloro-3,8,9-trihydroxy-3-methyl-10-[(6R)-1,6,9-trihydroxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl]-2,4-dihydroanthracen-1-one

C30H25ClO8 — CID 10256957

IUPAC(3R)-7-chloro-3,8,9-trihydroxy-3-methyl-10-[(6R)-1,6,9-trihydroxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl]-2,4-dihydroanthracen-1-one
SMILESC[C@]1(O)CC(=O)c2c(cc3ccc(-c4c5c(c(O)c6c(O)c(Cl)ccc46)C(=O)C[C@](C)(O)C5)c(O)c3c2O)C1
InChIInChI=1S/C30H25ClO8/c1-29(38)8-13-7-12-3-4-15(25(34)21(12)27(36)20(13)18(32)10-29)22-14-5-6-17(31)26(35)24(14)28(37)23-16(22)9-30(2,39)11-19(23)33/h3-7,34-39H,8-11H2,1-2H3/t29-,30-/m1/s1
InChIKeyPMEREXIQNWQBJU-LOYHVIPDSA-N
MW548.98 g/mol
LogP4.90
Rot. Bonds1

About (3R)-7-chloro-3,8,9-trihydroxy-3-methyl-10-[(6R)-1,6,9-trihydroxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl]-2,4-dihydroanthracen-1-one

(3R)-7-chloro-3,8,9-trihydroxy-3-methyl-10-[(6R)-1,6,9-trihydroxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl]-2,4-dihydroanthracen-1-one (PubChem CID 10256957) has the molecular formula C30H25ClO8 and a molecular weight of 548.98 g/mol. Its IUPAC name is (3R)-7-chloro-3,8,9-trihydroxy-3-methyl-10-[(6R)-1,6,9-trihydroxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl]-2,4-dihydroanthracen-1-one.

Molecular Properties

Compound Name(3R)-7-chloro-3,8,9-trihydroxy-3-methyl-10-[(6R)-1,6,9-trihydroxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl]-2,4-dihydroanthracen-1-one
PubChem CID10256957
Molecular FormulaC30H25ClO8
Molecular Weight548.98 g/mol
Exact Mass548.12
IUPAC Name(3R)-7-chloro-3,8,9-trihydroxy-3-methyl-10-[(6R)-1,6,9-trihydroxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl]-2,4-dihydroanthracen-1-one
SMILESC[C@]1(O)CC(=O)c2c(cc3ccc(-c4c5c(c(O)c6c(O)c(Cl)ccc46)C(=O)C[C@](C)(O)C5)c(O)c3c2O)C1
InChIInChI=1S/C30H25ClO8/c1-29(38)8-13-7-12-3-4-15(25(34)21(12)27(36)20(13)18(32)10-29)22-14-5-6-17(31)26(35)24(14)28(37)23-16(22)9-30(2,39)11-19(23)33/h3-7,34-39H,8-11H2,1-2H3/t29-,30-/m1/s1
InChIKeyPMEREXIQNWQBJU-LOYHVIPDSA-N
XLogP4.90
TPSA155.52 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.98
LogP ≤ 54.90
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze (3R)-7-chloro-3,8,9-trihydroxy-3-methyl-10-[(6R)-1,6,9-trihydroxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl]-2,4-dihydroanthracen-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-7-chloro-3,8,9-trihydroxy-3-methyl-10-[(6R)-1,6,9-trihydroxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl]-2,4-dihydroanthracen-1-one?
The IUPAC name of (3R)-7-chloro-3,8,9-trihydroxy-3-methyl-10-[(6R)-1,6,9-trihydroxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl]-2,4-dihydroanthracen-1-one (CID 10256957) is (3R)-7-chloro-3,8,9-trihydroxy-3-methyl-10-[(6R)-1,6,9-trihydroxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl]-2,4-dihydroanthracen-1-one.
What is the SMILES notation for (3R)-7-chloro-3,8,9-trihydroxy-3-methyl-10-[(6R)-1,6,9-trihydroxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl]-2,4-dihydroanthracen-1-one?
The canonical SMILES for (3R)-7-chloro-3,8,9-trihydroxy-3-methyl-10-[(6R)-1,6,9-trihydroxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl]-2,4-dihydroanthracen-1-one is C[C@]1(O)CC(=O)c2c(cc3ccc(-c4c5c(c(O)c6c(O)c(Cl)ccc46)C(=O)C[C@](C)(O)C5)c(O)c3c2O)C1.
What is the InChIKey of (3R)-7-chloro-3,8,9-trihydroxy-3-methyl-10-[(6R)-1,6,9-trihydroxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl]-2,4-dihydroanthracen-1-one?
The InChIKey is PMEREXIQNWQBJU-LOYHVIPDSA-N. The full InChI is InChI=1S/C30H25ClO8/c1-29(38)8-13-7-12-3-4-15(25(34)21(12)27(36)20(13)18(32)10-29)22-14-5-6-17(31)26(35)24(14)28(37)23-16(22)9-30(2,39)11-19(23)33/h3-7,34-39H,8-11H2,1-2H3/t29-,30-/m1/s1.
What are the key properties of (3R)-7-chloro-3,8,9-trihydroxy-3-methyl-10-[(6R)-1,6,9-trihydroxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl]-2,4-dihydroanthracen-1-one?
(3R)-7-chloro-3,8,9-trihydroxy-3-methyl-10-[(6R)-1,6,9-trihydroxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl]-2,4-dihydroanthracen-1-one has a molecular weight of 548.98 g/mol, XLogP of 4.90, 1 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-7-chloro-3,8,9-trihydroxy-3-methyl-10-[(6R)-1,6,9-trihydroxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl]-2,4-dihydroanthracen-1-one is sourced from PubChem (CID 10256957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).