(4aS,5aR,12aR)-4,7-bis(dimethylamino)-3,10,11,12a-tetrahydroxy-1,12-dioxo-9-[(1,1,1-trifluoropropan-2-ylamino)methyl]-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide

C27H35F3N4O7 — CID 126547828

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

(4aS,5aR,12aR)-4,7-bis(dimethylamino)-3,10,11,12a-tetrahydroxy-1,12-dioxo-9-[(1,1,1-trifluoropropan-2-ylamino)methyl]-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide (PubChem CID 126547828) has the molecular formula C27H35F3N4O7 and a molecular weight of 584.59 g/mol. Its IUPAC name is (4aS,5aR,12aR)-4,7-bis(dimethylamino)-3,10,11,12a-tetrahydroxy-1,12-dioxo-9-[(1,1,1-trifluoropropan-2-ylamino)methyl]-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4aS,5aR,12aR)-4,7-bis(dimethylamino)-3,10,11,12a-tetrahydroxy-1,12-dioxo-9-[(1,1,1-trifluoropropan-2-ylamino)methyl]-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
• PubChem CID: 126547828
• Molecular Formula: C27H35F3N4O7
• Molecular Weight: 584.59 g/mol
• Exact Mass: 584.25
• IUPAC Name: (4aS,5aR,12aR)-4,7-bis(dimethylamino)-3,10,11,12a-tetrahydroxy-1,12-dioxo-9-[(1,1,1-trifluoropropan-2-ylamino)methyl]-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
• SMILES: CC(NCc1cc(N(C)C)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)C(O)C(N(C)C)[C@@H]3C[C@@H]1C2)C(F)(F)F
• InChI: InChI=1S/C27H35F3N4O7/c1-10(27(28,29)30)32-9-12-8-15(33(2)3)13-6-11-7-14-19(34(4)5)22(37)18(25(31)40)24(39)26(14,41)23(38)16(11)21(36)17(13)20(12)35/h8,10-11,14,18-19,22,32,35-37,41H,6-7,9H2,1-5H3,(H2,31,40)/t10?,11-,14-,18?,19?,22?,26-/m0/s1
• InChIKey: BNKPRQSEEZXNNA-OOFXLRDWSA-N
• XLogP: 0.24
• TPSA: 176.66 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.59
LogP ≤ 5	0.24
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4aS,5aR,12aR)-4,7-bis(dimethylamino)-3,10,11,12a-tetrahydroxy-1,12-dioxo-9-[(1,1,1-trifluoropropan-2-ylamino)methyl]-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide (CID 126547828) is (4aS,5aR,12aR)-4,7-bis(dimethylamino)-3,10,11,12a-tetrahydroxy-1,12-dioxo-9-[(1,1,1-trifluoropropan-2-ylamino)methyl]-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide.

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

The canonical SMILES for (4aS,5aR,12aR)-4,7-bis(dimethylamino)-3,10,11,12a-tetrahydroxy-1,12-dioxo-9-[(1,1,1-trifluoropropan-2-ylamino)methyl]-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide is CC(NCc1cc(N(C)C)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(=O)C(C(N)=O)C(O)C(N(C)C)[C@@H]3C[C@@H]1C2)C(F)(F)F.

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

The InChIKey is BNKPRQSEEZXNNA-OOFXLRDWSA-N. The full InChI is InChI=1S/C27H35F3N4O7/c1-10(27(28,29)30)32-9-12-8-15(33(2)3)13-6-11-7-14-19(34(4)5)22(37)18(25(31)40)24(39)26(14,41)23(38)16(11)21(36)17(13)20(12)35/h8,10-11,14,18-19,22,32,35-37,41H,6-7,9H2,1-5H3,(H2,31,40)/t10?,11-,14-,18?,19?,22?,26-/m0/s1.

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

(4aS,5aR,12aR)-4,7-bis(dimethylamino)-3,10,11,12a-tetrahydroxy-1,12-dioxo-9-[(1,1,1-trifluoropropan-2-ylamino)methyl]-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide has a molecular weight of 584.59 g/mol, XLogP of 0.24, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,5aR,12aR)-4,7-bis(dimethylamino)-3,10,11,12a-tetrahydroxy-1,12-dioxo-9-[(1,1,1-trifluoropropan-2-ylamino)methyl]-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide is sourced from PubChem (CID 126547828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).