[(2R,3R,4R)-8-methoxy-3-methyl-1,7,12-trioxo-2-[(2R)-2-phenylbutanoyl]-3,4-dihydro-2H-benzo[a]anthracen-4-yl] acetate

C32H28O7 — CID 10720850

IUPAC[(2R,3R,4R)-8-methoxy-3-methyl-1,7,12-trioxo-2-[(2R)-2-phenylbutanoyl]-3,4-dihydro-2H-benzo[a]anthracen-4-yl] acetate
SMILESCC[C@@H](C(=O)[C@@H]1C(=O)c2c(ccc3c2C(=O)c2cccc(OC)c2C3=O)[C@H](OC(C)=O)[C@@H]1C)c1ccccc1
InChIInChI=1S/C32H28O7/c1-5-19(18-10-7-6-8-11-18)28(34)24-16(2)32(39-17(3)33)22-15-14-21-26(27(22)31(24)37)30(36)20-12-9-13-23(38-4)25(20)29(21)35/h6-16,19,24,32H,5H2,1-4H3/t16-,19-,24-,32-/m1/s1
InChIKeyZIYXENJPTSOOAW-BTCLXEOMSA-N
MW524.57 g/mol
LogP5.29
Rot. Bonds6

About [(2R,3R,4R)-8-methoxy-3-methyl-1,7,12-trioxo-2-[(2R)-2-phenylbutanoyl]-3,4-dihydro-2H-benzo[a]anthracen-4-yl] acetate

[(2R,3R,4R)-8-methoxy-3-methyl-1,7,12-trioxo-2-[(2R)-2-phenylbutanoyl]-3,4-dihydro-2H-benzo[a]anthracen-4-yl] acetate (PubChem CID 10720850) has the molecular formula C32H28O7 and a molecular weight of 524.57 g/mol. Its IUPAC name is [(2R,3R,4R)-8-methoxy-3-methyl-1,7,12-trioxo-2-[(2R)-2-phenylbutanoyl]-3,4-dihydro-2H-benzo[a]anthracen-4-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4R)-8-methoxy-3-methyl-1,7,12-trioxo-2-[(2R)-2-phenylbutanoyl]-3,4-dihydro-2H-benzo[a]anthracen-4-yl] acetate
PubChem CID10720850
Molecular FormulaC32H28O7
Molecular Weight524.57 g/mol
Exact Mass524.18
IUPAC Name[(2R,3R,4R)-8-methoxy-3-methyl-1,7,12-trioxo-2-[(2R)-2-phenylbutanoyl]-3,4-dihydro-2H-benzo[a]anthracen-4-yl] acetate
SMILESCC[C@@H](C(=O)[C@@H]1C(=O)c2c(ccc3c2C(=O)c2cccc(OC)c2C3=O)[C@H](OC(C)=O)[C@@H]1C)c1ccccc1
InChIInChI=1S/C32H28O7/c1-5-19(18-10-7-6-8-11-18)28(34)24-16(2)32(39-17(3)33)22-15-14-21-26(27(22)31(24)37)30(36)20-12-9-13-23(38-4)25(20)29(21)35/h6-16,19,24,32H,5H2,1-4H3/t16-,19-,24-,32-/m1/s1
InChIKeyZIYXENJPTSOOAW-BTCLXEOMSA-N
XLogP5.29
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.57
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R)-8-methoxy-3-methyl-1,7,12-trioxo-2-[(2R)-2-phenylbutanoyl]-3,4-dihydro-2H-benzo[a]anthracen-4-yl] acetate?
The IUPAC name of [(2R,3R,4R)-8-methoxy-3-methyl-1,7,12-trioxo-2-[(2R)-2-phenylbutanoyl]-3,4-dihydro-2H-benzo[a]anthracen-4-yl] acetate (CID 10720850) is [(2R,3R,4R)-8-methoxy-3-methyl-1,7,12-trioxo-2-[(2R)-2-phenylbutanoyl]-3,4-dihydro-2H-benzo[a]anthracen-4-yl] acetate.
What is the SMILES notation for [(2R,3R,4R)-8-methoxy-3-methyl-1,7,12-trioxo-2-[(2R)-2-phenylbutanoyl]-3,4-dihydro-2H-benzo[a]anthracen-4-yl] acetate?
The canonical SMILES for [(2R,3R,4R)-8-methoxy-3-methyl-1,7,12-trioxo-2-[(2R)-2-phenylbutanoyl]-3,4-dihydro-2H-benzo[a]anthracen-4-yl] acetate is CC[C@@H](C(=O)[C@@H]1C(=O)c2c(ccc3c2C(=O)c2cccc(OC)c2C3=O)[C@H](OC(C)=O)[C@@H]1C)c1ccccc1.
What is the InChIKey of [(2R,3R,4R)-8-methoxy-3-methyl-1,7,12-trioxo-2-[(2R)-2-phenylbutanoyl]-3,4-dihydro-2H-benzo[a]anthracen-4-yl] acetate?
The InChIKey is ZIYXENJPTSOOAW-BTCLXEOMSA-N. The full InChI is InChI=1S/C32H28O7/c1-5-19(18-10-7-6-8-11-18)28(34)24-16(2)32(39-17(3)33)22-15-14-21-26(27(22)31(24)37)30(36)20-12-9-13-23(38-4)25(20)29(21)35/h6-16,19,24,32H,5H2,1-4H3/t16-,19-,24-,32-/m1/s1.
What are the key properties of [(2R,3R,4R)-8-methoxy-3-methyl-1,7,12-trioxo-2-[(2R)-2-phenylbutanoyl]-3,4-dihydro-2H-benzo[a]anthracen-4-yl] acetate?
[(2R,3R,4R)-8-methoxy-3-methyl-1,7,12-trioxo-2-[(2R)-2-phenylbutanoyl]-3,4-dihydro-2H-benzo[a]anthracen-4-yl] acetate has a molecular weight of 524.57 g/mol, XLogP of 5.29, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R)-8-methoxy-3-methyl-1,7,12-trioxo-2-[(2R)-2-phenylbutanoyl]-3,4-dihydro-2H-benzo[a]anthracen-4-yl] acetate is sourced from PubChem (CID 10720850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).