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

C34H30O10 — CID 155859116

IUPAC(3R,4R)-4-acetyl-10-[(1S,2S)-1-acetyl-2,5,10-trihydroxy-2-methyl-4-oxo-1,3-dihydroanthracen-9-yl]-3,8,9-trihydroxy-3-methyl-2,4-dihydroanthracen-1-one
SMILESCC(=O)[C@@H]1c2c(c(O)c3c(O)cccc3c2-c2c3c(c(O)c4c(O)cccc24)C(=O)C[C@](C)(O)[C@H]3C(C)=O)C(=O)C[C@@]1(C)O
InChIInChI=1S/C34H30O10/c1-13(35)29-27-23(15-7-5-9-17(37)21(15)31(41)25(27)19(39)11-33(29,3)43)24-16-8-6-10-18(38)22(16)32(42)26-20(40)12-34(4,44)30(14(2)36)28(24)26/h5-10,29-30,37-38,41-44H,11-12H2,1-4H3/t29-,30+,33-,34+
InChIKeyHLVSLAAHFAXHHP-JSUIZOTQSA-N
MW598.60 g/mol
LogP4.50
Rot. Bonds3

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

(3R,4R)-4-acetyl-10-[(1S,2S)-1-acetyl-2,5,10-trihydroxy-2-methyl-4-oxo-1,3-dihydroanthracen-9-yl]-3,8,9-trihydroxy-3-methyl-2,4-dihydroanthracen-1-one (PubChem CID 155859116) has the molecular formula C34H30O10 and a molecular weight of 598.60 g/mol. Its IUPAC name is (3R,4R)-4-acetyl-10-[(1S,2S)-1-acetyl-2,5,10-trihydroxy-2-methyl-4-oxo-1,3-dihydroanthracen-9-yl]-3,8,9-trihydroxy-3-methyl-2,4-dihydroanthracen-1-one.

Molecular Properties

Compound Name(3R,4R)-4-acetyl-10-[(1S,2S)-1-acetyl-2,5,10-trihydroxy-2-methyl-4-oxo-1,3-dihydroanthracen-9-yl]-3,8,9-trihydroxy-3-methyl-2,4-dihydroanthracen-1-one
PubChem CID155859116
Molecular FormulaC34H30O10
Molecular Weight598.60 g/mol
Exact Mass598.18
IUPAC Name(3R,4R)-4-acetyl-10-[(1S,2S)-1-acetyl-2,5,10-trihydroxy-2-methyl-4-oxo-1,3-dihydroanthracen-9-yl]-3,8,9-trihydroxy-3-methyl-2,4-dihydroanthracen-1-one
SMILESCC(=O)[C@@H]1c2c(c(O)c3c(O)cccc3c2-c2c3c(c(O)c4c(O)cccc24)C(=O)C[C@](C)(O)[C@H]3C(C)=O)C(=O)C[C@@]1(C)O
InChIInChI=1S/C34H30O10/c1-13(35)29-27-23(15-7-5-9-17(37)21(15)31(41)25(27)19(39)11-33(29,3)43)24-16-8-6-10-18(38)22(16)32(42)26-20(40)12-34(4,44)30(14(2)36)28(24)26/h5-10,29-30,37-38,41-44H,11-12H2,1-4H3/t29-,30+,33-,34+
InChIKeyHLVSLAAHFAXHHP-JSUIZOTQSA-N
XLogP4.50
TPSA189.66 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.60
LogP ≤ 54.50
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-acetyl-10-[(1S,2S)-1-acetyl-2,5,10-trihydroxy-2-methyl-4-oxo-1,3-dihydroanthracen-9-yl]-3,8,9-trihydroxy-3-methyl-2,4-dihydroanthracen-1-one?
The IUPAC name of (3R,4R)-4-acetyl-10-[(1S,2S)-1-acetyl-2,5,10-trihydroxy-2-methyl-4-oxo-1,3-dihydroanthracen-9-yl]-3,8,9-trihydroxy-3-methyl-2,4-dihydroanthracen-1-one (CID 155859116) is (3R,4R)-4-acetyl-10-[(1S,2S)-1-acetyl-2,5,10-trihydroxy-2-methyl-4-oxo-1,3-dihydroanthracen-9-yl]-3,8,9-trihydroxy-3-methyl-2,4-dihydroanthracen-1-one.
What is the SMILES notation for (3R,4R)-4-acetyl-10-[(1S,2S)-1-acetyl-2,5,10-trihydroxy-2-methyl-4-oxo-1,3-dihydroanthracen-9-yl]-3,8,9-trihydroxy-3-methyl-2,4-dihydroanthracen-1-one?
The canonical SMILES for (3R,4R)-4-acetyl-10-[(1S,2S)-1-acetyl-2,5,10-trihydroxy-2-methyl-4-oxo-1,3-dihydroanthracen-9-yl]-3,8,9-trihydroxy-3-methyl-2,4-dihydroanthracen-1-one is CC(=O)[C@@H]1c2c(c(O)c3c(O)cccc3c2-c2c3c(c(O)c4c(O)cccc24)C(=O)C[C@](C)(O)[C@H]3C(C)=O)C(=O)C[C@@]1(C)O.
What is the InChIKey of (3R,4R)-4-acetyl-10-[(1S,2S)-1-acetyl-2,5,10-trihydroxy-2-methyl-4-oxo-1,3-dihydroanthracen-9-yl]-3,8,9-trihydroxy-3-methyl-2,4-dihydroanthracen-1-one?
The InChIKey is HLVSLAAHFAXHHP-JSUIZOTQSA-N. The full InChI is InChI=1S/C34H30O10/c1-13(35)29-27-23(15-7-5-9-17(37)21(15)31(41)25(27)19(39)11-33(29,3)43)24-16-8-6-10-18(38)22(16)32(42)26-20(40)12-34(4,44)30(14(2)36)28(24)26/h5-10,29-30,37-38,41-44H,11-12H2,1-4H3/t29-,30+,33-,34+.
What are the key properties of (3R,4R)-4-acetyl-10-[(1S,2S)-1-acetyl-2,5,10-trihydroxy-2-methyl-4-oxo-1,3-dihydroanthracen-9-yl]-3,8,9-trihydroxy-3-methyl-2,4-dihydroanthracen-1-one?
(3R,4R)-4-acetyl-10-[(1S,2S)-1-acetyl-2,5,10-trihydroxy-2-methyl-4-oxo-1,3-dihydroanthracen-9-yl]-3,8,9-trihydroxy-3-methyl-2,4-dihydroanthracen-1-one has a molecular weight of 598.60 g/mol, XLogP of 4.50, 3 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-acetyl-10-[(1S,2S)-1-acetyl-2,5,10-trihydroxy-2-methyl-4-oxo-1,3-dihydroanthracen-9-yl]-3,8,9-trihydroxy-3-methyl-2,4-dihydroanthracen-1-one is sourced from PubChem (CID 155859116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).