(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-8-[(3-methylazetidin-1-yl)methyl]-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C27H30F3N3O7 — CID 67815880

About (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-8-[(3-methylazetidin-1-yl)methyl]-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-8-[(3-methylazetidin-1-yl)methyl]-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 67815880) has the molecular formula C27H30F3N3O7 and a molecular weight of 565.55 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-8-[(3-methylazetidin-1-yl)methyl]-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-8-[(3-methylazetidin-1-yl)methyl]-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 67815880
• Molecular Formula: C27H30F3N3O7
• Molecular Weight: 565.55 g/mol
• Exact Mass: 565.20
• IUPAC Name: (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-8-[(3-methylazetidin-1-yl)methyl]-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CC1CN(Cc2cc(O)c3c(c2C(F)(F)F)C[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)C1
• InChI: InChI=1S/C27H30F3N3O7/c1-10-7-33(8-10)9-12-6-15(34)17-13(19(12)27(28,29)30)4-11-5-14-20(32(2)3)22(36)18(25(31)39)24(38)26(14,40)23(37)16(11)21(17)35/h6,10-11,14,20,34-35,38,40H,4-5,7-9H2,1-3H3,(H2,31,39)/t11-,14-,20-,26-/m0/s1
• InChIKey: HPSMCZOCPLLXPQ-INJPKEBHSA-N
• XLogP: 1.43
• TPSA: 164.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.55
LogP ≤ 5	1.43
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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)-1,10,11,12a-tetrahydroxy-8-[(3-methylazetidin-1-yl)methyl]-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-8-[(3-methylazetidin-1-yl)methyl]-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 67815880) is (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-8-[(3-methylazetidin-1-yl)methyl]-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-8-[(3-methylazetidin-1-yl)methyl]-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-8-[(3-methylazetidin-1-yl)methyl]-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CC1CN(Cc2cc(O)c3c(c2C(F)(F)F)C[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)C1.

What is the InChIKey of (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-8-[(3-methylazetidin-1-yl)methyl]-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is HPSMCZOCPLLXPQ-INJPKEBHSA-N. The full InChI is InChI=1S/C27H30F3N3O7/c1-10-7-33(8-10)9-12-6-15(34)17-13(19(12)27(28,29)30)4-11-5-14-20(32(2)3)22(36)18(25(31)39)24(38)26(14,40)23(37)16(11)21(17)35/h6,10-11,14,20,34-35,38,40H,4-5,7-9H2,1-3H3,(H2,31,39)/t11-,14-,20-,26-/m0/s1.

What are the key properties of (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-8-[(3-methylazetidin-1-yl)methyl]-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-8-[(3-methylazetidin-1-yl)methyl]-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 565.55 g/mol, XLogP of 1.43, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-8-[(3-methylazetidin-1-yl)methyl]-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 67815880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).