(4S,12aR)-4,7-bis(dimethylamino)-9-[[[2-(dimethylamino)acetyl]amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C28H37N5O8 — CID 54703443

About (4S,12aR)-4,7-bis(dimethylamino)-9-[[[2-(dimethylamino)acetyl]amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,12aR)-4,7-bis(dimethylamino)-9-[[[2-(dimethylamino)acetyl]amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 54703443) has the molecular formula C28H37N5O8 and a molecular weight of 571.63 g/mol. Its IUPAC name is (4S,12aR)-4,7-bis(dimethylamino)-9-[[[2-(dimethylamino)acetyl]amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,12aR)-4,7-bis(dimethylamino)-9-[[[2-(dimethylamino)acetyl]amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 54703443
• Molecular Formula: C28H37N5O8
• Molecular Weight: 571.63 g/mol
• Exact Mass: 571.26
• IUPAC Name: (4S,12aR)-4,7-bis(dimethylamino)-9-[[[2-(dimethylamino)acetyl]amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CN(C)CC(=O)NCc1cc(N(C)C)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C3CC1C2
• InChI: InChI=1S/C28H37N5O8/c1-31(2)11-17(34)30-10-13-9-16(32(3)4)14-7-12-8-15-21(33(5)6)24(37)20(27(29)40)26(39)28(15,41)25(38)18(12)23(36)19(14)22(13)35/h9,12,15,21,35-36,39,41H,7-8,10-11H2,1-6H3,(H2,29,40)(H,30,34)/t12?,15?,21-,28-/m0/s1
• InChIKey: ZROGPTVNQZJVRZ-KMFHMPAXSA-N
• XLogP: -0.79
• TPSA: 196.97 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	571.63
LogP ≤ 5	-0.79
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4S,12aR)-4,7-bis(dimethylamino)-9-[[[2-(dimethylamino)acetyl]amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 54703443) is (4S,12aR)-4,7-bis(dimethylamino)-9-[[[2-(dimethylamino)acetyl]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,12aR)-4,7-bis(dimethylamino)-9-[[[2-(dimethylamino)acetyl]amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4S,12aR)-4,7-bis(dimethylamino)-9-[[[2-(dimethylamino)acetyl]amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)CC(=O)NCc1cc(N(C)C)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C3CC1C2.

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

The InChIKey is ZROGPTVNQZJVRZ-KMFHMPAXSA-N. The full InChI is InChI=1S/C28H37N5O8/c1-31(2)11-17(34)30-10-13-9-16(32(3)4)14-7-12-8-15-21(33(5)6)24(37)20(27(29)40)26(39)28(15,41)25(38)18(12)23(36)19(14)22(13)35/h9,12,15,21,35-36,39,41H,7-8,10-11H2,1-6H3,(H2,29,40)(H,30,34)/t12?,15?,21-,28-/m0/s1.

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

(4S,12aR)-4,7-bis(dimethylamino)-9-[[[2-(dimethylamino)acetyl]amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 571.63 g/mol, XLogP of -0.79, 7 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,12aR)-4,7-bis(dimethylamino)-9-[[[2-(dimethylamino)acetyl]amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 54703443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).