(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-[(3-methylimidazol-4-yl)methylamino]acetyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C28H31N5O8 — CID 59157995

About (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-[(3-methylimidazol-4-yl)methylamino]acetyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-[(3-methylimidazol-4-yl)methylamino]acetyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 59157995) has the molecular formula C28H31N5O8 and a molecular weight of 565.58 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-[(3-methylimidazol-4-yl)methylamino]acetyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-[(3-methylimidazol-4-yl)methylamino]acetyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 59157995
• Molecular Formula: C28H31N5O8
• Molecular Weight: 565.58 g/mol
• Exact Mass: 565.22
• IUPAC Name: (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-[(3-methylimidazol-4-yl)methylamino]acetyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(C(=O)CNCc5cncn5C)c4C[C@H]3C[C@@H]12
• InChI: InChI=1S/C28H31N5O8/c1-32(2)22-16-7-12-6-15-14(18(35)10-30-8-13-9-31-11-33(13)3)4-5-17(34)20(15)23(36)19(12)25(38)28(16,41)26(39)21(24(22)37)27(29)40/h4-5,9,11-12,16,22,30,34,36,39,41H,6-8,10H2,1-3H3,(H2,29,40)/t12-,16-,22-,28-/m0/s1
• InChIKey: ZYCMRFOSLHZFOH-VITAXYRDSA-N
• XLogP: -0.33
• TPSA: 208.31 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	565.58
LogP ≤ 5	-0.33
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

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-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-[(3-methylimidazol-4-yl)methylamino]acetyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-[(3-methylimidazol-4-yl)methylamino]acetyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 59157995) is (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-[(3-methylimidazol-4-yl)methylamino]acetyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-[(3-methylimidazol-4-yl)methylamino]acetyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-[(3-methylimidazol-4-yl)methylamino]acetyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(C(=O)CNCc5cncn5C)c4C[C@H]3C[C@@H]12.

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

The InChIKey is ZYCMRFOSLHZFOH-VITAXYRDSA-N. The full InChI is InChI=1S/C28H31N5O8/c1-32(2)22-16-7-12-6-15-14(18(35)10-30-8-13-9-31-11-33(13)3)4-5-17(34)20(15)23(36)19(12)25(38)28(16,41)26(39)21(24(22)37)27(29)40/h4-5,9,11-12,16,22,30,34,36,39,41H,6-8,10H2,1-3H3,(H2,29,40)/t12-,16-,22-,28-/m0/s1.

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

(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-[(3-methylimidazol-4-yl)methylamino]acetyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 565.58 g/mol, XLogP of -0.33, 7 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-[(3-methylimidazol-4-yl)methylamino]acetyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 59157995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).