(4aS,5aR,12aR)-9-(4-butylphenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-propan-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C32H35NO7 — CID 140506010

About (4aS,5aR,12aR)-9-(4-butylphenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-propan-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4aS,5aR,12aR)-9-(4-butylphenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-propan-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 140506010) has the molecular formula C32H35NO7 and a molecular weight of 545.63 g/mol. Its IUPAC name is (4aS,5aR,12aR)-9-(4-butylphenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-propan-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4aS,5aR,12aR)-9-(4-butylphenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-propan-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 140506010
• Molecular Formula: C32H35NO7
• Molecular Weight: 545.63 g/mol
• Exact Mass: 545.24
• IUPAC Name: (4aS,5aR,12aR)-9-(4-butylphenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-propan-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CCCCc1ccc(-c2cc(C(C)C)c3c(c2O)C(O)=C2C(=O)[C@]4(O)C(O)=C(C(N)=O)C(=O)C[C@@H]4C[C@@H]2C3)cc1
• InChI: InChI=1S/C32H35NO7/c1-4-5-6-16-7-9-17(10-8-16)21-14-20(15(2)3)22-12-18-11-19-13-23(34)26(31(33)39)30(38)32(19,40)29(37)24(18)28(36)25(22)27(21)35/h7-10,14-15,18-19,35-36,38,40H,4-6,11-13H2,1-3H3,(H2,33,39)/t18-,19+,32+/m1/s1
• InChIKey: LDFMSEJFWIUPQM-MAZCQJGGSA-N
• XLogP: 4.56
• TPSA: 158.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.63
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4aS,5aR,12aR)-9-(4-butylphenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-propan-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4aS,5aR,12aR)-9-(4-butylphenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-propan-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 140506010) is (4aS,5aR,12aR)-9-(4-butylphenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-propan-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4aS,5aR,12aR)-9-(4-butylphenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-propan-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4aS,5aR,12aR)-9-(4-butylphenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-propan-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CCCCc1ccc(-c2cc(C(C)C)c3c(c2O)C(O)=C2C(=O)[C@]4(O)C(O)=C(C(N)=O)C(=O)C[C@@H]4C[C@@H]2C3)cc1.

What is the InChIKey of (4aS,5aR,12aR)-9-(4-butylphenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-propan-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is LDFMSEJFWIUPQM-MAZCQJGGSA-N. The full InChI is InChI=1S/C32H35NO7/c1-4-5-6-16-7-9-17(10-8-16)21-14-20(15(2)3)22-12-18-11-19-13-23(34)26(31(33)39)30(38)32(19,40)29(37)24(18)28(36)25(22)27(21)35/h7-10,14-15,18-19,35-36,38,40H,4-6,11-13H2,1-3H3,(H2,33,39)/t18-,19+,32+/m1/s1.

What are the key properties of (4aS,5aR,12aR)-9-(4-butylphenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-propan-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4aS,5aR,12aR)-9-(4-butylphenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-propan-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 545.63 g/mol, XLogP of 4.56, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,5aR,12aR)-9-(4-butylphenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-propan-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 140506010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).