(4aR,5aS,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-4a-iodo-9-(3-methylbutyliodanuidylmethyl)-3,12-dioxo-4,5,5a,6-tetrahydrotetracene-2-carboxamide

C29H38I2N3O7- — CID 163904914

About (4aR,5aS,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-4a-iodo-9-(3-methylbutyliodanuidylmethyl)-3,12-dioxo-4,5,5a,6-tetrahydrotetracene-2-carboxamide

(4aR,5aS,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-4a-iodo-9-(3-methylbutyliodanuidylmethyl)-3,12-dioxo-4,5,5a,6-tetrahydrotetracene-2-carboxamide (PubChem CID 163904914) has the molecular formula C29H38I2N3O7- and a molecular weight of 794.44 g/mol. Its IUPAC name is (4aR,5aS,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-4a-iodo-9-(3-methylbutyliodanuidylmethyl)-3,12-dioxo-4,5,5a,6-tetrahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4aR,5aS,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-4a-iodo-9-(3-methylbutyliodanuidylmethyl)-3,12-dioxo-4,5,5a,6-tetrahydrotetracene-2-carboxamide
• PubChem CID: 163904914
• Molecular Formula: C29H38I2N3O7-
• Molecular Weight: 794.44 g/mol
• Exact Mass: 794.08
• IUPAC Name: (4aR,5aS,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-4a-iodo-9-(3-methylbutyliodanuidylmethyl)-3,12-dioxo-4,5,5a,6-tetrahydrotetracene-2-carboxamide
• SMILES: CC(C)CC[I-]Cc1cc(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@]3(I)C[C@@H]1C2
• InChI: InChI=1S/C29H38I2N3O7/c1-13(2)7-8-31-12-15-10-17(33(3)4)16-9-14-11-28(30)24(34(5)6)23(37)20(27(32)40)26(39)29(28,41)25(38)18(14)22(36)19(16)21(15)35/h10,13-14,24,35-36,39,41H,7-9,11-12H2,1-6H3,(H2,32,40)/q-1/t14-,24?,28+,29-/m0/s1
• InChIKey: OFTVBHMLGYNPRR-OPRQQMABSA-N
• XLogP: -0.78
• TPSA: 164.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	794.44
LogP ≤ 5	-0.78
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4aR,5aS,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-4a-iodo-9-(3-methylbutyliodanuidylmethyl)-3,12-dioxo-4,5,5a,6-tetrahydrotetracene-2-carboxamide?

The IUPAC name of (4aR,5aS,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-4a-iodo-9-(3-methylbutyliodanuidylmethyl)-3,12-dioxo-4,5,5a,6-tetrahydrotetracene-2-carboxamide (CID 163904914) is (4aR,5aS,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-4a-iodo-9-(3-methylbutyliodanuidylmethyl)-3,12-dioxo-4,5,5a,6-tetrahydrotetracene-2-carboxamide.

What is the SMILES notation for (4aR,5aS,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-4a-iodo-9-(3-methylbutyliodanuidylmethyl)-3,12-dioxo-4,5,5a,6-tetrahydrotetracene-2-carboxamide?

The canonical SMILES for (4aR,5aS,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-4a-iodo-9-(3-methylbutyliodanuidylmethyl)-3,12-dioxo-4,5,5a,6-tetrahydrotetracene-2-carboxamide is CC(C)CC[I-]Cc1cc(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@]3(I)C[C@@H]1C2.

What is the InChIKey of (4aR,5aS,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-4a-iodo-9-(3-methylbutyliodanuidylmethyl)-3,12-dioxo-4,5,5a,6-tetrahydrotetracene-2-carboxamide?

The InChIKey is OFTVBHMLGYNPRR-OPRQQMABSA-N. The full InChI is InChI=1S/C29H38I2N3O7/c1-13(2)7-8-31-12-15-10-17(33(3)4)16-9-14-11-28(30)24(34(5)6)23(37)20(27(32)40)26(39)29(28,41)25(38)18(14)22(36)19(16)21(15)35/h10,13-14,24,35-36,39,41H,7-9,11-12H2,1-6H3,(H2,32,40)/q-1/t14-,24?,28+,29-/m0/s1.

What are the key properties of (4aR,5aS,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-4a-iodo-9-(3-methylbutyliodanuidylmethyl)-3,12-dioxo-4,5,5a,6-tetrahydrotetracene-2-carboxamide?

(4aR,5aS,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-4a-iodo-9-(3-methylbutyliodanuidylmethyl)-3,12-dioxo-4,5,5a,6-tetrahydrotetracene-2-carboxamide has a molecular weight of 794.44 g/mol, XLogP of -0.78, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,5aS,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-4a-iodo-9-(3-methylbutyliodanuidylmethyl)-3,12-dioxo-4,5,5a,6-tetrahydrotetracene-2-carboxamide is sourced from PubChem (CID 163904914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).