[2-[(2S,4S)-5-acetyloxy-2,12-dihydroxy-4-[(2-methylpropan-2-yl)oxy]-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] acetate

C28H28O10 — CID 101100538

About [2-[(2S,4S)-5-acetyloxy-2,12-dihydroxy-4-[(2-methylpropan-2-yl)oxy]-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] acetate

[2-[(2S,4S)-5-acetyloxy-2,12-dihydroxy-4-[(2-methylpropan-2-yl)oxy]-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] acetate (PubChem CID 101100538) has the molecular formula C28H28O10 and a molecular weight of 524.52 g/mol. Its IUPAC name is [2-[(2S,4S)-5-acetyloxy-2,12-dihydroxy-4-[(2-methylpropan-2-yl)oxy]-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] acetate.

Molecular Properties

• Compound Name: [2-[(2S,4S)-5-acetyloxy-2,12-dihydroxy-4-[(2-methylpropan-2-yl)oxy]-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] acetate
• PubChem CID: 101100538
• Molecular Formula: C28H28O10
• Molecular Weight: 524.52 g/mol
• Exact Mass: 524.17
• IUPAC Name: [2-[(2S,4S)-5-acetyloxy-2,12-dihydroxy-4-[(2-methylpropan-2-yl)oxy]-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] acetate
• SMILES: CC(=O)OCC(=O)[C@]1(O)Cc2c(O)c3c(c(OC(C)=O)c2[C@@H](OC(C)(C)C)C1)C(=O)c1ccccc1C3=O
• InChI: InChI=1S/C28H28O10/c1-13(29)36-12-19(31)28(35)10-17-20(18(11-28)38-27(3,4)5)26(37-14(2)30)22-21(25(17)34)23(32)15-8-6-7-9-16(15)24(22)33/h6-9,18,34-35H,10-12H2,1-5H3/t18-,28-/m0/s1
• InChIKey: PVLLWNUGQHWZCU-JMQGSBJISA-N
• XLogP: 2.76
• TPSA: 153.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.52
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[(2S,4S)-5-acetyloxy-2,12-dihydroxy-4-[(2-methylpropan-2-yl)oxy]-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] acetate?

The IUPAC name of [2-[(2S,4S)-5-acetyloxy-2,12-dihydroxy-4-[(2-methylpropan-2-yl)oxy]-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] acetate (CID 101100538) is [2-[(2S,4S)-5-acetyloxy-2,12-dihydroxy-4-[(2-methylpropan-2-yl)oxy]-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] acetate.

What is the SMILES notation for [2-[(2S,4S)-5-acetyloxy-2,12-dihydroxy-4-[(2-methylpropan-2-yl)oxy]-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] acetate?

The canonical SMILES for [2-[(2S,4S)-5-acetyloxy-2,12-dihydroxy-4-[(2-methylpropan-2-yl)oxy]-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] acetate is CC(=O)OCC(=O)[C@]1(O)Cc2c(O)c3c(c(OC(C)=O)c2[C@@H](OC(C)(C)C)C1)C(=O)c1ccccc1C3=O.

What is the InChIKey of [2-[(2S,4S)-5-acetyloxy-2,12-dihydroxy-4-[(2-methylpropan-2-yl)oxy]-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] acetate?

The InChIKey is PVLLWNUGQHWZCU-JMQGSBJISA-N. The full InChI is InChI=1S/C28H28O10/c1-13(29)36-12-19(31)28(35)10-17-20(18(11-28)38-27(3,4)5)26(37-14(2)30)22-21(25(17)34)23(32)15-8-6-7-9-16(15)24(22)33/h6-9,18,34-35H,10-12H2,1-5H3/t18-,28-/m0/s1.

What are the key properties of [2-[(2S,4S)-5-acetyloxy-2,12-dihydroxy-4-[(2-methylpropan-2-yl)oxy]-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] acetate?

[2-[(2S,4S)-5-acetyloxy-2,12-dihydroxy-4-[(2-methylpropan-2-yl)oxy]-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] acetate has a molecular weight of 524.52 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(2S,4S)-5-acetyloxy-2,12-dihydroxy-4-[(2-methylpropan-2-yl)oxy]-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] acetate is sourced from PubChem (CID 101100538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).