(4S,4aR,5aS,12aS)-7-[4-(acetamidomethyl)phenyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C30H31N3O8 — CID 137476449

About (4S,4aR,5aS,12aS)-7-[4-(acetamidomethyl)phenyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,4aR,5aS,12aS)-7-[4-(acetamidomethyl)phenyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 137476449) has the molecular formula C30H31N3O8 and a molecular weight of 561.59 g/mol. Its IUPAC name is (4S,4aR,5aS,12aS)-7-[4-(acetamidomethyl)phenyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aR,5aS,12aS)-7-[4-(acetamidomethyl)phenyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 137476449
• Molecular Formula: C30H31N3O8
• Molecular Weight: 561.59 g/mol
• Exact Mass: 561.21
• IUPAC Name: (4S,4aR,5aS,12aS)-7-[4-(acetamidomethyl)phenyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CC(=O)NCc1ccc(-c2ccc(O)c3c2C[C@@H]2C[C@@H]4[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@]4(O)C(=O)C2=C3O)cc1
• InChI: InChI=1S/C30H31N3O8/c1-13(34)32-12-14-4-6-15(7-5-14)17-8-9-20(35)22-18(17)10-16-11-19-24(33(2)3)26(37)23(29(31)40)28(39)30(19,41)27(38)21(16)25(22)36/h4-9,16,19,24,35-36,39,41H,10-12H2,1-3H3,(H2,31,40)(H,32,34)/t16-,19-,24+,30-/m1/s1
• InChIKey: VUHLHMHUKRVNTM-WAPUFFHBSA-N
• XLogP: 1.27
• TPSA: 190.49 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.59
LogP ≤ 5	1.27
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4S,4aR,5aS,12aS)-7-[4-(acetamidomethyl)phenyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 137476449) is (4S,4aR,5aS,12aS)-7-[4-(acetamidomethyl)phenyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

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

The canonical SMILES for (4S,4aR,5aS,12aS)-7-[4-(acetamidomethyl)phenyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CC(=O)NCc1ccc(-c2ccc(O)c3c2C[C@@H]2C[C@@H]4[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@]4(O)C(=O)C2=C3O)cc1.

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

The InChIKey is VUHLHMHUKRVNTM-WAPUFFHBSA-N. The full InChI is InChI=1S/C30H31N3O8/c1-13(34)32-12-14-4-6-15(7-5-14)17-8-9-20(35)22-18(17)10-16-11-19-24(33(2)3)26(37)23(29(31)40)28(39)30(19,41)27(38)21(16)25(22)36/h4-9,16,19,24,35-36,39,41H,10-12H2,1-3H3,(H2,31,40)(H,32,34)/t16-,19-,24+,30-/m1/s1.

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

(4S,4aR,5aS,12aS)-7-[4-(acetamidomethyl)phenyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 561.59 g/mol, XLogP of 1.27, 5 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aR,5aS,12aS)-7-[4-(acetamidomethyl)phenyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 137476449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).