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

C29H40N4O7 — CID 67814844

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

(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-8-[[ethyl(propan-2-yl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 67814844) has the molecular formula C29H40N4O7 and a molecular weight of 556.66 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-8-[[ethyl(propan-2-yl)amino]methyl]-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)-4,7-bis(dimethylamino)-8-[[ethyl(propan-2-yl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 67814844
• Molecular Formula: C29H40N4O7
• Molecular Weight: 556.66 g/mol
• Exact Mass: 556.29
• IUPAC Name: (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-8-[[ethyl(propan-2-yl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CCN(Cc1cc(O)c2c(c1N(C)C)C[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)C(C)C
• InChI: InChI=1S/C29H40N4O7/c1-8-33(13(2)3)12-15-11-18(34)20-16(22(15)31(4)5)9-14-10-17-23(32(6)7)25(36)21(28(30)39)27(38)29(17,40)26(37)19(14)24(20)35/h11,13-14,17,23,34-35,38,40H,8-10,12H2,1-7H3,(H2,30,39)/t14-,17-,23-,29-/m0/s1
• InChIKey: FNIPHNXOHZMPAG-MATZIOKSSA-N
• XLogP: 1.26
• TPSA: 167.87 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.66
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

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)-4,7-bis(dimethylamino)-8-[[ethyl(propan-2-yl)amino]methyl]-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)-4,7-bis(dimethylamino)-8-[[ethyl(propan-2-yl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 67814844) is (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-8-[[ethyl(propan-2-yl)amino]methyl]-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)-4,7-bis(dimethylamino)-8-[[ethyl(propan-2-yl)amino]methyl]-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)-4,7-bis(dimethylamino)-8-[[ethyl(propan-2-yl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CCN(Cc1cc(O)c2c(c1N(C)C)C[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)C(C)C.

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

The InChIKey is FNIPHNXOHZMPAG-MATZIOKSSA-N. The full InChI is InChI=1S/C29H40N4O7/c1-8-33(13(2)3)12-15-11-18(34)20-16(22(15)31(4)5)9-14-10-17-23(32(6)7)25(36)21(28(30)39)27(38)29(17,40)26(37)19(14)24(20)35/h11,13-14,17,23,34-35,38,40H,8-10,12H2,1-7H3,(H2,30,39)/t14-,17-,23-,29-/m0/s1.

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

(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-8-[[ethyl(propan-2-yl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 556.66 g/mol, XLogP of 1.26, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-8-[[ethyl(propan-2-yl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 67814844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).