(4aS,5aR,12aR)-9-[2-(cyclopenten-1-yl)ethynyl]-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide

C28H30N2O7 — CID 134184663

About (4aS,5aR,12aR)-9-[2-(cyclopenten-1-yl)ethynyl]-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide

(4aS,5aR,12aR)-9-[2-(cyclopenten-1-yl)ethynyl]-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide (PubChem CID 134184663) has the molecular formula C28H30N2O7 and a molecular weight of 506.56 g/mol. Its IUPAC name is (4aS,5aR,12aR)-9-[2-(cyclopenten-1-yl)ethynyl]-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4aS,5aR,12aR)-9-[2-(cyclopenten-1-yl)ethynyl]-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
• PubChem CID: 134184663
• Molecular Formula: C28H30N2O7
• Molecular Weight: 506.56 g/mol
• Exact Mass: 506.21
• IUPAC Name: (4aS,5aR,12aR)-9-[2-(cyclopenten-1-yl)ethynyl]-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
• SMILES: CN(C)c1cc(C#CC2=CCCC2)c(O)c2c1C[C@H]1C[C@H]3CC(O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2O
• InChI: InChI=1S/C28H30N2O7/c1-30(2)18-11-14(8-7-13-5-3-4-6-13)23(32)21-17(18)10-15-9-16-12-19(31)22(27(29)36)26(35)28(16,37)25(34)20(15)24(21)33/h5,11,15-16,19,22,31-33,37H,3-4,6,9-10,12H2,1-2H3,(H2,29,36)/t15-,16+,19?,22?,28+/m1/s1
• InChIKey: UBQCHFYLOOOOGK-SAZXSYQTSA-N
• XLogP: 1.12
• TPSA: 161.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.56
LogP ≤ 5	1.12
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4aS,5aR,12aR)-9-[2-(cyclopenten-1-yl)ethynyl]-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?

The IUPAC name of (4aS,5aR,12aR)-9-[2-(cyclopenten-1-yl)ethynyl]-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide (CID 134184663) is (4aS,5aR,12aR)-9-[2-(cyclopenten-1-yl)ethynyl]-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide.

What is the SMILES notation for (4aS,5aR,12aR)-9-[2-(cyclopenten-1-yl)ethynyl]-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?

The canonical SMILES for (4aS,5aR,12aR)-9-[2-(cyclopenten-1-yl)ethynyl]-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide is CN(C)c1cc(C#CC2=CCCC2)c(O)c2c1C[C@H]1C[C@H]3CC(O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2O.

What is the InChIKey of (4aS,5aR,12aR)-9-[2-(cyclopenten-1-yl)ethynyl]-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?

The InChIKey is UBQCHFYLOOOOGK-SAZXSYQTSA-N. The full InChI is InChI=1S/C28H30N2O7/c1-30(2)18-11-14(8-7-13-5-3-4-6-13)23(32)21-17(18)10-15-9-16-12-19(31)22(27(29)36)26(35)28(16,37)25(34)20(15)24(21)33/h5,11,15-16,19,22,31-33,37H,3-4,6,9-10,12H2,1-2H3,(H2,29,36)/t15-,16+,19?,22?,28+/m1/s1.

What are the key properties of (4aS,5aR,12aR)-9-[2-(cyclopenten-1-yl)ethynyl]-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?

(4aS,5aR,12aR)-9-[2-(cyclopenten-1-yl)ethynyl]-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide has a molecular weight of 506.56 g/mol, XLogP of 1.12, 2 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,5aR,12aR)-9-[2-(cyclopenten-1-yl)ethynyl]-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide is sourced from PubChem (CID 134184663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).