(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[4-(5-fluoropentan-2-yl)phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C32H35FN2O7 — CID 158864703

About (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[4-(5-fluoropentan-2-yl)phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[4-(5-fluoropentan-2-yl)phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 158864703) has the molecular formula C32H35FN2O7 and a molecular weight of 578.64 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[4-(5-fluoropentan-2-yl)phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[4-(5-fluoropentan-2-yl)phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 158864703
• Molecular Formula: C32H35FN2O7
• Molecular Weight: 578.64 g/mol
• Exact Mass: 578.24
• IUPAC Name: (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[4-(5-fluoropentan-2-yl)phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CC(CCCF)c1ccc(-c2ccc(O)c3c2C[C@H]2C[C@H]4[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C2=C3O)cc1
• InChI: InChI=1S/C32H35FN2O7/c1-15(5-4-12-33)16-6-8-17(9-7-16)19-10-11-22(36)24-20(19)13-18-14-21-26(35(2)3)28(38)25(31(34)41)30(40)32(21,42)29(39)23(18)27(24)37/h6-11,15,18,21,26,36-37,40,42H,4-5,12-14H2,1-3H3,(H2,34,41)/t15?,18-,21-,26-,32-/m0/s1
• InChIKey: HYJRLDOQHBPVMY-ZBDBCURUSA-N
• XLogP: 3.48
• TPSA: 161.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.64
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[4-(5-fluoropentan-2-yl)phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 158864703) is (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[4-(5-fluoropentan-2-yl)phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

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

The canonical SMILES for (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[4-(5-fluoropentan-2-yl)phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CC(CCCF)c1ccc(-c2ccc(O)c3c2C[C@H]2C[C@H]4[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C2=C3O)cc1.

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

The InChIKey is HYJRLDOQHBPVMY-ZBDBCURUSA-N. The full InChI is InChI=1S/C32H35FN2O7/c1-15(5-4-12-33)16-6-8-17(9-7-16)19-10-11-22(36)24-20(19)13-18-14-21-26(35(2)3)28(38)25(31(34)41)30(40)32(21,42)29(39)23(18)27(24)37/h6-11,15,18,21,26,36-37,40,42H,4-5,12-14H2,1-3H3,(H2,34,41)/t15?,18-,21-,26-,32-/m0/s1.

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

(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[4-(5-fluoropentan-2-yl)phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 578.64 g/mol, XLogP of 3.48, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-[4-(5-fluoropentan-2-yl)phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 158864703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).