(4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[3-(3,4,5-trifluorophenyl)propyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C30H29F3N2O7 — CID 157224502

About (4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[3-(3,4,5-trifluorophenyl)propyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[3-(3,4,5-trifluorophenyl)propyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 157224502) has the molecular formula C30H29F3N2O7 and a molecular weight of 586.56 g/mol. Its IUPAC name is (4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[3-(3,4,5-trifluorophenyl)propyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[3-(3,4,5-trifluorophenyl)propyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 157224502
• Molecular Formula: C30H29F3N2O7
• Molecular Weight: 586.56 g/mol
• Exact Mass: 586.19
• IUPAC Name: (4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[3-(3,4,5-trifluorophenyl)propyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CN(C)c1cc(CCCc2cc(F)c(F)c(F)c2)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/C30H29F3N2O7/c1-35(2)19-10-13(5-3-4-12-6-17(31)24(33)18(32)7-12)25(37)22-16(19)9-14-8-15-11-20(36)23(29(34)41)28(40)30(15,42)27(39)21(14)26(22)38/h6-7,10,14-15,37-38,40,42H,3-5,8-9,11H2,1-2H3,(H2,34,41)/t14-,15+,30+/m1/s1
• InChIKey: SLXYJXXUBVVPAZ-PWUJBNGKSA-N
• XLogP: 3.08
• TPSA: 161.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.56
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[3-(3,4,5-trifluorophenyl)propyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 157224502) is (4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[3-(3,4,5-trifluorophenyl)propyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

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

The canonical SMILES for (4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[3-(3,4,5-trifluorophenyl)propyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)c1cc(CCCc2cc(F)c(F)c(F)c2)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)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[3-(3,4,5-trifluorophenyl)propyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is SLXYJXXUBVVPAZ-PWUJBNGKSA-N. The full InChI is InChI=1S/C30H29F3N2O7/c1-35(2)19-10-13(5-3-4-12-6-17(31)24(33)18(32)7-12)25(37)22-16(19)9-14-8-15-11-20(36)23(29(34)41)28(40)30(15,42)27(39)21(14)26(22)38/h6-7,10,14-15,37-38,40,42H,3-5,8-9,11H2,1-2H3,(H2,34,41)/t14-,15+,30+/m1/s1.

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

(4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[3-(3,4,5-trifluorophenyl)propyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 586.56 g/mol, XLogP of 3.08, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[3-(3,4,5-trifluorophenyl)propyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 157224502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).