(4S,5aS,12aS)-4,7-bis(dimethylamino)-1,4a,10,11,12a-pentahydroxy-3,12-dioxo-4,5,5a,6-tetrahydrotetracene-2-carboxamide

C23H27N3O8 — CID 170456273

About (4S,5aS,12aS)-4,7-bis(dimethylamino)-1,4a,10,11,12a-pentahydroxy-3,12-dioxo-4,5,5a,6-tetrahydrotetracene-2-carboxamide

(4S,5aS,12aS)-4,7-bis(dimethylamino)-1,4a,10,11,12a-pentahydroxy-3,12-dioxo-4,5,5a,6-tetrahydrotetracene-2-carboxamide (PubChem CID 170456273) has the molecular formula C23H27N3O8 and a molecular weight of 473.48 g/mol. Its IUPAC name is (4S,5aS,12aS)-4,7-bis(dimethylamino)-1,4a,10,11,12a-pentahydroxy-3,12-dioxo-4,5,5a,6-tetrahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,5aS,12aS)-4,7-bis(dimethylamino)-1,4a,10,11,12a-pentahydroxy-3,12-dioxo-4,5,5a,6-tetrahydrotetracene-2-carboxamide
• PubChem CID: 170456273
• Molecular Formula: C23H27N3O8
• Molecular Weight: 473.48 g/mol
• Exact Mass: 473.18
• IUPAC Name: (4S,5aS,12aS)-4,7-bis(dimethylamino)-1,4a,10,11,12a-pentahydroxy-3,12-dioxo-4,5,5a,6-tetrahydrotetracene-2-carboxamide
• SMILES: CN(C)c1ccc(O)c2c1C[C@H]1CC3(O)[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O
• InChI: InChI=1S/C23H27N3O8/c1-25(2)11-5-6-12(27)14-10(11)7-9-8-22(33)18(26(3)4)17(29)15(21(24)32)20(31)23(22,34)19(30)13(9)16(14)28/h5-6,9,18,27-28,31,33-34H,7-8H2,1-4H3,(H2,24,32)/t9-,18+,22?,23-/m0/s1
• InChIKey: YWWDKNWFZQWDLT-YQSYQYEPSA-N
• XLogP: -0.86
• TPSA: 184.86 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.48
LogP ≤ 5	-0.86
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,5aS,12aS)-4,7-bis(dimethylamino)-1,4a,10,11,12a-pentahydroxy-3,12-dioxo-4,5,5a,6-tetrahydrotetracene-2-carboxamide?

The IUPAC name of (4S,5aS,12aS)-4,7-bis(dimethylamino)-1,4a,10,11,12a-pentahydroxy-3,12-dioxo-4,5,5a,6-tetrahydrotetracene-2-carboxamide (CID 170456273) is (4S,5aS,12aS)-4,7-bis(dimethylamino)-1,4a,10,11,12a-pentahydroxy-3,12-dioxo-4,5,5a,6-tetrahydrotetracene-2-carboxamide.

What is the SMILES notation for (4S,5aS,12aS)-4,7-bis(dimethylamino)-1,4a,10,11,12a-pentahydroxy-3,12-dioxo-4,5,5a,6-tetrahydrotetracene-2-carboxamide?

The canonical SMILES for (4S,5aS,12aS)-4,7-bis(dimethylamino)-1,4a,10,11,12a-pentahydroxy-3,12-dioxo-4,5,5a,6-tetrahydrotetracene-2-carboxamide is CN(C)c1ccc(O)c2c1C[C@H]1CC3(O)[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,5aS,12aS)-4,7-bis(dimethylamino)-1,4a,10,11,12a-pentahydroxy-3,12-dioxo-4,5,5a,6-tetrahydrotetracene-2-carboxamide?

The InChIKey is YWWDKNWFZQWDLT-YQSYQYEPSA-N. The full InChI is InChI=1S/C23H27N3O8/c1-25(2)11-5-6-12(27)14-10(11)7-9-8-22(33)18(26(3)4)17(29)15(21(24)32)20(31)23(22,34)19(30)13(9)16(14)28/h5-6,9,18,27-28,31,33-34H,7-8H2,1-4H3,(H2,24,32)/t9-,18+,22?,23-/m0/s1.

What are the key properties of (4S,5aS,12aS)-4,7-bis(dimethylamino)-1,4a,10,11,12a-pentahydroxy-3,12-dioxo-4,5,5a,6-tetrahydrotetracene-2-carboxamide?

(4S,5aS,12aS)-4,7-bis(dimethylamino)-1,4a,10,11,12a-pentahydroxy-3,12-dioxo-4,5,5a,6-tetrahydrotetracene-2-carboxamide has a molecular weight of 473.48 g/mol, XLogP of -0.86, 3 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5aS,12aS)-4,7-bis(dimethylamino)-1,4a,10,11,12a-pentahydroxy-3,12-dioxo-4,5,5a,6-tetrahydrotetracene-2-carboxamide is sourced from PubChem (CID 170456273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).