(4S,4aS,5aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-3,12-dioxo-7-[5-(2-oxohydrazinyl)furan-2-yl]-5,6-dihydro-4H-tetracene-2-carboxamide

C27H28N4O9 — CID 140505978

About (4S,4aS,5aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-3,12-dioxo-7-[5-(2-oxohydrazinyl)furan-2-yl]-5,6-dihydro-4H-tetracene-2-carboxamide

(4S,4aS,5aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-3,12-dioxo-7-[5-(2-oxohydrazinyl)furan-2-yl]-5,6-dihydro-4H-tetracene-2-carboxamide (PubChem CID 140505978) has the molecular formula C27H28N4O9 and a molecular weight of 552.54 g/mol. Its IUPAC name is (4S,4aS,5aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-3,12-dioxo-7-[5-(2-oxohydrazinyl)furan-2-yl]-5,6-dihydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-3,12-dioxo-7-[5-(2-oxohydrazinyl)furan-2-yl]-5,6-dihydro-4H-tetracene-2-carboxamide
• PubChem CID: 140505978
• Molecular Formula: C27H28N4O9
• Molecular Weight: 552.54 g/mol
• Exact Mass: 552.19
• IUPAC Name: (4S,4aS,5aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-3,12-dioxo-7-[5-(2-oxohydrazinyl)furan-2-yl]-5,6-dihydro-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(-c5ccc(NN=O)o5)c4C[C@@]3(C)C[C@@]12C
• InChI: InChI=1S/C27H28N4O9/c1-25-9-12-11(14-7-8-15(40-14)29-30-39)5-6-13(32)16(12)19(33)18(25)23(36)27(38)22(35)17(24(28)37)20(34)21(31(3)4)26(27,2)10-25/h5-8,21,32-33,35,38H,9-10H2,1-4H3,(H2,28,37)(H,29,39)/t21-,25+,26+,27-/m1/s1
• InChIKey: UTHSCQQGYBZANN-NVSKSXHLSA-N
• XLogP: 2.10
• TPSA: 215.99 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	552.54
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-3,12-dioxo-7-[5-(2-oxohydrazinyl)furan-2-yl]-5,6-dihydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-3,12-dioxo-7-[5-(2-oxohydrazinyl)furan-2-yl]-5,6-dihydro-4H-tetracene-2-carboxamide (CID 140505978) is (4S,4aS,5aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-3,12-dioxo-7-[5-(2-oxohydrazinyl)furan-2-yl]-5,6-dihydro-4H-tetracene-2-carboxamide.

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

The canonical SMILES for (4S,4aS,5aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-3,12-dioxo-7-[5-(2-oxohydrazinyl)furan-2-yl]-5,6-dihydro-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(-c5ccc(NN=O)o5)c4C[C@@]3(C)C[C@@]12C.

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

The InChIKey is UTHSCQQGYBZANN-NVSKSXHLSA-N. The full InChI is InChI=1S/C27H28N4O9/c1-25-9-12-11(14-7-8-15(40-14)29-30-39)5-6-13(32)16(12)19(33)18(25)23(36)27(38)22(35)17(24(28)37)20(34)21(31(3)4)26(27,2)10-25/h5-8,21,32-33,35,38H,9-10H2,1-4H3,(H2,28,37)(H,29,39)/t21-,25+,26+,27-/m1/s1.

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

(4S,4aS,5aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-3,12-dioxo-7-[5-(2-oxohydrazinyl)furan-2-yl]-5,6-dihydro-4H-tetracene-2-carboxamide has a molecular weight of 552.54 g/mol, XLogP of 2.10, 5 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-3,12-dioxo-7-[5-(2-oxohydrazinyl)furan-2-yl]-5,6-dihydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 140505978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).