(4aS,5aR,12aS)-7-[5-(diethylaminomethyl)-2-methoxyphenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C31H34N2O8 — CID 91106911

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

(4aS,5aR,12aS)-7-[5-(diethylaminomethyl)-2-methoxyphenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 91106911) has the molecular formula C31H34N2O8 and a molecular weight of 562.62 g/mol. Its IUPAC name is (4aS,5aR,12aS)-7-[5-(diethylaminomethyl)-2-methoxyphenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4aS,5aR,12aS)-7-[5-(diethylaminomethyl)-2-methoxyphenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 91106911
• Molecular Formula: C31H34N2O8
• Molecular Weight: 562.62 g/mol
• Exact Mass: 562.23
• IUPAC Name: (4aS,5aR,12aS)-7-[5-(diethylaminomethyl)-2-methoxyphenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: CCN(CC)Cc1ccc(OC)c(-c2ccc(O)c3c2C[C@H]2C[C@H]4CC(=O)C(C(N)=O)C(=O)[C@@]4(O)C(=O)C2C3=O)c1
• InChI: InChI=1S/C31H34N2O8/c1-4-33(5-2)14-15-6-9-23(41-3)19(10-15)18-7-8-21(34)25-20(18)12-16-11-17-13-22(35)26(30(32)39)29(38)31(17,40)28(37)24(16)27(25)36/h6-10,16-17,24,26,34,40H,4-5,11-14H2,1-3H3,(H2,32,39)/t16-,17+,24?,26?,31+/m1/s1
• InChIKey: PEPNHRCOJZBULD-BMKGZHGVSA-N
• XLogP: 1.84
• TPSA: 164.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.62
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4aS,5aR,12aS)-7-[5-(diethylaminomethyl)-2-methoxyphenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 91106911) is (4aS,5aR,12aS)-7-[5-(diethylaminomethyl)-2-methoxyphenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

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

The canonical SMILES for (4aS,5aR,12aS)-7-[5-(diethylaminomethyl)-2-methoxyphenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CCN(CC)Cc1ccc(OC)c(-c2ccc(O)c3c2C[C@H]2C[C@H]4CC(=O)C(C(N)=O)C(=O)[C@@]4(O)C(=O)C2C3=O)c1.

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

The InChIKey is PEPNHRCOJZBULD-BMKGZHGVSA-N. The full InChI is InChI=1S/C31H34N2O8/c1-4-33(5-2)14-15-6-9-23(41-3)19(10-15)18-7-8-21(34)25-20(18)12-16-11-17-13-22(35)26(30(32)39)29(38)31(17,40)28(37)24(16)27(25)36/h6-10,16-17,24,26,34,40H,4-5,11-14H2,1-3H3,(H2,32,39)/t16-,17+,24?,26?,31+/m1/s1.

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

(4aS,5aR,12aS)-7-[5-(diethylaminomethyl)-2-methoxyphenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 562.62 g/mol, XLogP of 1.84, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,5aR,12aS)-7-[5-(diethylaminomethyl)-2-methoxyphenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 91106911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).