(4S,4aS,5aR,12aS)-7-[2-(3,4-dimethoxyphenyl)ethenyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C31H32N2O9 — CID 91076264

About (4S,4aS,5aR,12aS)-7-[2-(3,4-dimethoxyphenyl)ethenyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,4aS,5aR,12aS)-7-[2-(3,4-dimethoxyphenyl)ethenyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 91076264) has the molecular formula C31H32N2O9 and a molecular weight of 576.60 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-7-[2-(3,4-dimethoxyphenyl)ethenyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aS)-7-[2-(3,4-dimethoxyphenyl)ethenyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 91076264
• Molecular Formula: C31H32N2O9
• Molecular Weight: 576.60 g/mol
• Exact Mass: 576.21
• IUPAC Name: (4S,4aS,5aR,12aS)-7-[2-(3,4-dimethoxyphenyl)ethenyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: COc1ccc(C=Cc2ccc(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)C2C3=O)cc1OC
• InChI: InChI=1S/C31H32N2O9/c1-33(2)25-18-13-16-12-17-15(7-5-14-6-10-20(41-3)21(11-14)42-4)8-9-19(34)23(17)26(35)22(16)28(37)31(18,40)29(38)24(27(25)36)30(32)39/h5-11,16,18,22,24-25,34,40H,12-13H2,1-4H3,(H2,32,39)/t16-,18-,22?,24?,25-,31-/m0/s1
• InChIKey: NLNWHJUIKHBASC-KMOKICDHSA-N
• XLogP: 1.05
• TPSA: 173.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.60
LogP ≤ 5	1.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aS)-7-[2-(3,4-dimethoxyphenyl)ethenyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR,12aS)-7-[2-(3,4-dimethoxyphenyl)ethenyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 91076264) is (4S,4aS,5aR,12aS)-7-[2-(3,4-dimethoxyphenyl)ethenyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

What is the SMILES notation for (4S,4aS,5aR,12aS)-7-[2-(3,4-dimethoxyphenyl)ethenyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aR,12aS)-7-[2-(3,4-dimethoxyphenyl)ethenyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is COc1ccc(C=Cc2ccc(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)C2C3=O)cc1OC.

What is the InChIKey of (4S,4aS,5aR,12aS)-7-[2-(3,4-dimethoxyphenyl)ethenyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is NLNWHJUIKHBASC-KMOKICDHSA-N. The full InChI is InChI=1S/C31H32N2O9/c1-33(2)25-18-13-16-12-17-15(7-5-14-6-10-20(41-3)21(11-14)42-4)8-9-19(34)23(17)26(35)22(16)28(37)31(18,40)29(38)24(27(25)36)30(32)39/h5-11,16,18,22,24-25,34,40H,12-13H2,1-4H3,(H2,32,39)/t16-,18-,22?,24?,25-,31-/m0/s1.

What are the key properties of (4S,4aS,5aR,12aS)-7-[2-(3,4-dimethoxyphenyl)ethenyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

(4S,4aS,5aR,12aS)-7-[2-(3,4-dimethoxyphenyl)ethenyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 576.60 g/mol, XLogP of 1.05, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aS)-7-[2-(3,4-dimethoxyphenyl)ethenyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 91076264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).