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

C28H37N5O8 — CID 54748536

About (4S,12aR)-4,7-bis(dimethylamino)-9-[2-(2,2-dimethylpropanoyl)hydrazinyl]-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-(2,2-dimethylpropanoyl)hydrazinyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 54748536) 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-(2,2-dimethylpropanoyl)hydrazinyl]-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-(2,2-dimethylpropanoyl)hydrazinyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 54748536
• Molecular Formula: C28H37N5O8
• Molecular Weight: 571.63 g/mol
• Exact Mass: 571.26
• IUPAC Name: (4S,12aR)-4,7-bis(dimethylamino)-9-[2-(2,2-dimethylpropanoyl)hydrazinyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CN(C)c1cc(NNC(=O)C(C)(C)C)c(O)c2c1CC1CC3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O
• InChI: InChI=1S/C28H37N5O8/c1-27(2,3)26(40)31-30-14-10-15(32(4)5)12-8-11-9-13-19(33(6)7)22(36)18(25(29)39)24(38)28(13,41)23(37)16(11)21(35)17(12)20(14)34/h10-11,13,19,30,34-35,38,41H,8-9H2,1-7H3,(H2,29,39)(H,31,40)/t11?,13?,19-,28-/m0/s1
• InChIKey: GTYSDNLXTBKDMZ-QGGZCICFSA-N
• XLogP: 0.52
• TPSA: 205.76 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	571.63
LogP ≤ 5	0.52
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,12aR)-4,7-bis(dimethylamino)-9-[2-(2,2-dimethylpropanoyl)hydrazinyl]-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-(2,2-dimethylpropanoyl)hydrazinyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 54748536) is (4S,12aR)-4,7-bis(dimethylamino)-9-[2-(2,2-dimethylpropanoyl)hydrazinyl]-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-(2,2-dimethylpropanoyl)hydrazinyl]-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-(2,2-dimethylpropanoyl)hydrazinyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)c1cc(NNC(=O)C(C)(C)C)c(O)c2c1CC1CC3[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,12aR)-4,7-bis(dimethylamino)-9-[2-(2,2-dimethylpropanoyl)hydrazinyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is GTYSDNLXTBKDMZ-QGGZCICFSA-N. The full InChI is InChI=1S/C28H37N5O8/c1-27(2,3)26(40)31-30-14-10-15(32(4)5)12-8-11-9-13-19(33(6)7)22(36)18(25(29)39)24(38)28(13,41)23(37)16(11)21(35)17(12)20(14)34/h10-11,13,19,30,34-35,38,41H,8-9H2,1-7H3,(H2,29,39)(H,31,40)/t11?,13?,19-,28-/m0/s1.

What are the key properties of (4S,12aR)-4,7-bis(dimethylamino)-9-[2-(2,2-dimethylpropanoyl)hydrazinyl]-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-(2,2-dimethylpropanoyl)hydrazinyl]-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 0.52, 5 rotatable bonds, 7 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-(2,2-dimethylpropanoyl)hydrazinyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 54748536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).