2,2-dimethylpropyl 2-[(5aR,6aS,10aR)-9-acetyl-4-ethyl-1,10a,12-trihydroxy-5a,6a,8-trimethyl-10,11-dioxo-6,7-dihydro-5H-tetracen-2-yl]acetate

C32H40O8 — CID 122680455

About 2,2-dimethylpropyl 2-[(5aR,6aS,10aR)-9-acetyl-4-ethyl-1,10a,12-trihydroxy-5a,6a,8-trimethyl-10,11-dioxo-6,7-dihydro-5H-tetracen-2-yl]acetate

2,2-dimethylpropyl 2-[(5aR,6aS,10aR)-9-acetyl-4-ethyl-1,10a,12-trihydroxy-5a,6a,8-trimethyl-10,11-dioxo-6,7-dihydro-5H-tetracen-2-yl]acetate (PubChem CID 122680455) has the molecular formula C32H40O8 and a molecular weight of 552.66 g/mol. Its IUPAC name is 2,2-dimethylpropyl 2-[(5aR,6aS,10aR)-9-acetyl-4-ethyl-1,10a,12-trihydroxy-5a,6a,8-trimethyl-10,11-dioxo-6,7-dihydro-5H-tetracen-2-yl]acetate.

Molecular Properties

• Compound Name: 2,2-dimethylpropyl 2-[(5aR,6aS,10aR)-9-acetyl-4-ethyl-1,10a,12-trihydroxy-5a,6a,8-trimethyl-10,11-dioxo-6,7-dihydro-5H-tetracen-2-yl]acetate
• PubChem CID: 122680455
• Molecular Formula: C32H40O8
• Molecular Weight: 552.66 g/mol
• Exact Mass: 552.27
• IUPAC Name: 2,2-dimethylpropyl 2-[(5aR,6aS,10aR)-9-acetyl-4-ethyl-1,10a,12-trihydroxy-5a,6a,8-trimethyl-10,11-dioxo-6,7-dihydro-5H-tetracen-2-yl]acetate
• SMILES: CCc1cc(CC(=O)OCC(C)(C)C)c(O)c2c1C[C@]1(C)C[C@]3(C)CC(C)=C(C(C)=O)C(=O)[C@]3(O)C(=O)C1=C2O
• InChI: InChI=1S/C32H40O8/c1-9-18-10-19(11-21(34)40-15-29(4,5)6)25(35)23-20(18)13-30(7)14-31(8)12-16(2)22(17(3)33)27(37)32(31,39)28(38)24(30)26(23)36/h10,35-36,39H,9,11-15H2,1-8H3/t30-,31+,32+/m1/s1
• InChIKey: ZNARODKADCQXRO-RTOKGZNSSA-N
• XLogP: 4.51
• TPSA: 138.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.66
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl 2-[(5aR,6aS,10aR)-9-acetyl-4-ethyl-1,10a,12-trihydroxy-5a,6a,8-trimethyl-10,11-dioxo-6,7-dihydro-5H-tetracen-2-yl]acetate?

The IUPAC name of 2,2-dimethylpropyl 2-[(5aR,6aS,10aR)-9-acetyl-4-ethyl-1,10a,12-trihydroxy-5a,6a,8-trimethyl-10,11-dioxo-6,7-dihydro-5H-tetracen-2-yl]acetate (CID 122680455) is 2,2-dimethylpropyl 2-[(5aR,6aS,10aR)-9-acetyl-4-ethyl-1,10a,12-trihydroxy-5a,6a,8-trimethyl-10,11-dioxo-6,7-dihydro-5H-tetracen-2-yl]acetate.

What is the SMILES notation for 2,2-dimethylpropyl 2-[(5aR,6aS,10aR)-9-acetyl-4-ethyl-1,10a,12-trihydroxy-5a,6a,8-trimethyl-10,11-dioxo-6,7-dihydro-5H-tetracen-2-yl]acetate?

The canonical SMILES for 2,2-dimethylpropyl 2-[(5aR,6aS,10aR)-9-acetyl-4-ethyl-1,10a,12-trihydroxy-5a,6a,8-trimethyl-10,11-dioxo-6,7-dihydro-5H-tetracen-2-yl]acetate is CCc1cc(CC(=O)OCC(C)(C)C)c(O)c2c1C[C@]1(C)C[C@]3(C)CC(C)=C(C(C)=O)C(=O)[C@]3(O)C(=O)C1=C2O.

What is the InChIKey of 2,2-dimethylpropyl 2-[(5aR,6aS,10aR)-9-acetyl-4-ethyl-1,10a,12-trihydroxy-5a,6a,8-trimethyl-10,11-dioxo-6,7-dihydro-5H-tetracen-2-yl]acetate?

The InChIKey is ZNARODKADCQXRO-RTOKGZNSSA-N. The full InChI is InChI=1S/C32H40O8/c1-9-18-10-19(11-21(34)40-15-29(4,5)6)25(35)23-20(18)13-30(7)14-31(8)12-16(2)22(17(3)33)27(37)32(31,39)28(38)24(30)26(23)36/h10,35-36,39H,9,11-15H2,1-8H3/t30-,31+,32+/m1/s1.

What are the key properties of 2,2-dimethylpropyl 2-[(5aR,6aS,10aR)-9-acetyl-4-ethyl-1,10a,12-trihydroxy-5a,6a,8-trimethyl-10,11-dioxo-6,7-dihydro-5H-tetracen-2-yl]acetate?

2,2-dimethylpropyl 2-[(5aR,6aS,10aR)-9-acetyl-4-ethyl-1,10a,12-trihydroxy-5a,6a,8-trimethyl-10,11-dioxo-6,7-dihydro-5H-tetracen-2-yl]acetate has a molecular weight of 552.66 g/mol, XLogP of 4.51, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropyl 2-[(5aR,6aS,10aR)-9-acetyl-4-ethyl-1,10a,12-trihydroxy-5a,6a,8-trimethyl-10,11-dioxo-6,7-dihydro-5H-tetracen-2-yl]acetate is sourced from PubChem (CID 122680455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).