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

C28H32N2O8 — CID 140505743

About (4S,4aS,5aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-3,12-dioxo-7-[(E)-3-oxopent-1-enyl]-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-[(E)-3-oxopent-1-enyl]-5,6-dihydro-4H-tetracene-2-carboxamide (PubChem CID 140505743) has the molecular formula C28H32N2O8 and a molecular weight of 524.57 g/mol. Its IUPAC name is (4S,4aS,5aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-3,12-dioxo-7-[(E)-3-oxopent-1-enyl]-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-[(E)-3-oxopent-1-enyl]-5,6-dihydro-4H-tetracene-2-carboxamide
• PubChem CID: 140505743
• Molecular Formula: C28H32N2O8
• Molecular Weight: 524.57 g/mol
• Exact Mass: 524.22
• IUPAC Name: (4S,4aS,5aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-3,12-dioxo-7-[(E)-3-oxopent-1-enyl]-5,6-dihydro-4H-tetracene-2-carboxamide
• SMILES: CCC(=O)/C=C/c1ccc(O)c2c1C[C@@]1(C)C[C@@]3(C)[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O
• InChI: InChI=1S/C28H32N2O8/c1-6-14(31)9-7-13-8-10-16(32)17-15(13)11-26(2)12-27(3)22(30(4)5)21(34)18(25(29)37)23(35)28(27,38)24(36)19(26)20(17)33/h7-10,22,32-33,35,38H,6,11-12H2,1-5H3,(H2,29,37)/b9-7+/t22-,26+,27+,28-/m1/s1
• InChIKey: ZSHLBEATBXFGEU-WLCYMUHVSA-N
• XLogP: 1.74
• TPSA: 178.46 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.57
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', '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-[(E)-3-oxopent-1-enyl]-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-[(E)-3-oxopent-1-enyl]-5,6-dihydro-4H-tetracene-2-carboxamide (CID 140505743) is (4S,4aS,5aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-3,12-dioxo-7-[(E)-3-oxopent-1-enyl]-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-[(E)-3-oxopent-1-enyl]-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-[(E)-3-oxopent-1-enyl]-5,6-dihydro-4H-tetracene-2-carboxamide is CCC(=O)/C=C/c1ccc(O)c2c1C[C@@]1(C)C[C@@]3(C)[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O.

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

The InChIKey is ZSHLBEATBXFGEU-WLCYMUHVSA-N. The full InChI is InChI=1S/C28H32N2O8/c1-6-14(31)9-7-13-8-10-16(32)17-15(13)11-26(2)12-27(3)22(30(4)5)21(34)18(25(29)37)23(35)28(27,38)24(36)19(26)20(17)33/h7-10,22,32-33,35,38H,6,11-12H2,1-5H3,(H2,29,37)/b9-7+/t22-,26+,27+,28-/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-[(E)-3-oxopent-1-enyl]-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-[(E)-3-oxopent-1-enyl]-5,6-dihydro-4H-tetracene-2-carboxamide has a molecular weight of 524.57 g/mol, XLogP of 1.74, 5 rotatable bonds, 5 hydrogen bond donors, and 9 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-[(E)-3-oxopent-1-enyl]-5,6-dihydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 140505743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).