[(5aR,6aS,7S,10aS)-9-(acetylcarbamoyl)-8-acetyloxy-4,7-bis(dimethylamino)-10a,12-dihydroxy-10,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-1-yl] acetate

C29H33N3O10 — CID 162506286

About [(5aR,6aS,7S,10aS)-9-(acetylcarbamoyl)-8-acetyloxy-4,7-bis(dimethylamino)-10a,12-dihydroxy-10,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-1-yl] acetate

[(5aR,6aS,7S,10aS)-9-(acetylcarbamoyl)-8-acetyloxy-4,7-bis(dimethylamino)-10a,12-dihydroxy-10,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-1-yl] acetate (PubChem CID 162506286) has the molecular formula C29H33N3O10 and a molecular weight of 583.59 g/mol. Its IUPAC name is [(5aR,6aS,7S,10aS)-9-(acetylcarbamoyl)-8-acetyloxy-4,7-bis(dimethylamino)-10a,12-dihydroxy-10,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-1-yl] acetate.

Molecular Properties

• Compound Name: [(5aR,6aS,7S,10aS)-9-(acetylcarbamoyl)-8-acetyloxy-4,7-bis(dimethylamino)-10a,12-dihydroxy-10,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-1-yl] acetate
• PubChem CID: 162506286
• Molecular Formula: C29H33N3O10
• Molecular Weight: 583.59 g/mol
• Exact Mass: 583.22
• IUPAC Name: [(5aR,6aS,7S,10aS)-9-(acetylcarbamoyl)-8-acetyloxy-4,7-bis(dimethylamino)-10a,12-dihydroxy-10,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-1-yl] acetate
• SMILES: CC(=O)NC(=O)C1=C(OC(C)=O)[C@@H](N(C)C)[C@@H]2C[C@@H]3Cc4c(N(C)C)ccc(OC(C)=O)c4C(O)=C3C(=O)[C@]2(O)C1=O
• InChI: InChI=1S/C29H33N3O10/c1-12(33)30-28(39)22-25(42-14(3)35)23(32(6)7)17-11-15-10-16-18(31(4)5)8-9-19(41-13(2)34)21(16)24(36)20(15)26(37)29(17,40)27(22)38/h8-9,15,17,23,36,40H,10-11H2,1-7H3,(H,30,33,39)/t15-,17-,23-,29-/m0/s1
• InChIKey: OMVLEOYBKXOMLI-DEENEESKSA-N
• XLogP: 0.43
• TPSA: 179.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.59
LogP ≤ 5	0.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(5aR,6aS,7S,10aS)-9-(acetylcarbamoyl)-8-acetyloxy-4,7-bis(dimethylamino)-10a,12-dihydroxy-10,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-1-yl] acetate?

The IUPAC name of [(5aR,6aS,7S,10aS)-9-(acetylcarbamoyl)-8-acetyloxy-4,7-bis(dimethylamino)-10a,12-dihydroxy-10,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-1-yl] acetate (CID 162506286) is [(5aR,6aS,7S,10aS)-9-(acetylcarbamoyl)-8-acetyloxy-4,7-bis(dimethylamino)-10a,12-dihydroxy-10,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-1-yl] acetate.

What is the SMILES notation for [(5aR,6aS,7S,10aS)-9-(acetylcarbamoyl)-8-acetyloxy-4,7-bis(dimethylamino)-10a,12-dihydroxy-10,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-1-yl] acetate?

The canonical SMILES for [(5aR,6aS,7S,10aS)-9-(acetylcarbamoyl)-8-acetyloxy-4,7-bis(dimethylamino)-10a,12-dihydroxy-10,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-1-yl] acetate is CC(=O)NC(=O)C1=C(OC(C)=O)[C@@H](N(C)C)[C@@H]2C[C@@H]3Cc4c(N(C)C)ccc(OC(C)=O)c4C(O)=C3C(=O)[C@]2(O)C1=O.

What is the InChIKey of [(5aR,6aS,7S,10aS)-9-(acetylcarbamoyl)-8-acetyloxy-4,7-bis(dimethylamino)-10a,12-dihydroxy-10,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-1-yl] acetate?

The InChIKey is OMVLEOYBKXOMLI-DEENEESKSA-N. The full InChI is InChI=1S/C29H33N3O10/c1-12(33)30-28(39)22-25(42-14(3)35)23(32(6)7)17-11-15-10-16-18(31(4)5)8-9-19(41-13(2)34)21(16)24(36)20(15)26(37)29(17,40)27(22)38/h8-9,15,17,23,36,40H,10-11H2,1-7H3,(H,30,33,39)/t15-,17-,23-,29-/m0/s1.

What are the key properties of [(5aR,6aS,7S,10aS)-9-(acetylcarbamoyl)-8-acetyloxy-4,7-bis(dimethylamino)-10a,12-dihydroxy-10,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-1-yl] acetate?

[(5aR,6aS,7S,10aS)-9-(acetylcarbamoyl)-8-acetyloxy-4,7-bis(dimethylamino)-10a,12-dihydroxy-10,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-1-yl] acetate has a molecular weight of 583.59 g/mol, XLogP of 0.43, 5 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(5aR,6aS,7S,10aS)-9-(acetylcarbamoyl)-8-acetyloxy-4,7-bis(dimethylamino)-10a,12-dihydroxy-10,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-1-yl] acetate is sourced from PubChem (CID 162506286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).