(4S,4aS,5aR,12aR)-9-cyclohexyl-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C29H37N3O7 — CID 68636951

About (4S,4aS,5aR,12aR)-9-cyclohexyl-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,4aS,5aR,12aR)-9-cyclohexyl-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 68636951) has the molecular formula C29H37N3O7 and a molecular weight of 539.63 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-9-cyclohexyl-4,7-bis(dimethylamino)-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)-9-cyclohexyl-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 68636951
• Molecular Formula: C29H37N3O7
• Molecular Weight: 539.63 g/mol
• Exact Mass: 539.26
• IUPAC Name: (4S,4aS,5aR,12aR)-9-cyclohexyl-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CN(C)c1cc(C2CCCCC2)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O
• InChI: InChI=1S/C29H37N3O7/c1-31(2)18-12-15(13-8-6-5-7-9-13)23(33)20-16(18)10-14-11-17-22(32(3)4)25(35)21(28(30)38)27(37)29(17,39)26(36)19(14)24(20)34/h12-14,17,22,33-34,37,39H,5-11H2,1-4H3,(H2,30,38)/t14-,17-,22-,29-/m0/s1
• InChIKey: SGEQKNNHPUKGDD-APUYUXPVSA-N
• XLogP: 2.08
• TPSA: 164.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.63
LogP ≤ 5	2.08
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)-9-cyclohexyl-4,7-bis(dimethylamino)-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)-9-cyclohexyl-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 68636951) is (4S,4aS,5aR,12aR)-9-cyclohexyl-4,7-bis(dimethylamino)-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)-9-cyclohexyl-4,7-bis(dimethylamino)-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)-9-cyclohexyl-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)c1cc(C2CCCCC2)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O.

What is the InChIKey of (4S,4aS,5aR,12aR)-9-cyclohexyl-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is SGEQKNNHPUKGDD-APUYUXPVSA-N. The full InChI is InChI=1S/C29H37N3O7/c1-31(2)18-12-15(13-8-6-5-7-9-13)23(33)20-16(18)10-14-11-17-22(32(3)4)25(35)21(28(30)38)27(37)29(17,39)26(36)19(14)24(20)34/h12-14,17,22,33-34,37,39H,5-11H2,1-4H3,(H2,30,38)/t14-,17-,22-,29-/m0/s1.

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

(4S,4aS,5aR,12aR)-9-cyclohexyl-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 539.63 g/mol, XLogP of 2.08, 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)-9-cyclohexyl-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 68636951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).