(4aS,5aR,12aS)-10,12a-dihydroxy-7-[5-(morpholin-4-ylmethyl)furan-2-yl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C28H28N2O9 — CID 90985434

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

(4aS,5aR,12aS)-10,12a-dihydroxy-7-[5-(morpholin-4-ylmethyl)furan-2-yl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 90985434) has the molecular formula C28H28N2O9 and a molecular weight of 536.54 g/mol. Its IUPAC name is (4aS,5aR,12aS)-10,12a-dihydroxy-7-[5-(morpholin-4-ylmethyl)furan-2-yl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4aS,5aR,12aS)-10,12a-dihydroxy-7-[5-(morpholin-4-ylmethyl)furan-2-yl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 90985434
• Molecular Formula: C28H28N2O9
• Molecular Weight: 536.54 g/mol
• Exact Mass: 536.18
• IUPAC Name: (4aS,5aR,12aS)-10,12a-dihydroxy-7-[5-(morpholin-4-ylmethyl)furan-2-yl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: NC(=O)C1C(=O)C[C@@H]2C[C@@H]3Cc4c(-c5ccc(CN6CCOCC6)o5)ccc(O)c4C(=O)C3C(=O)[C@]2(O)C1=O
• InChI: InChI=1S/C28H28N2O9/c29-27(36)23-19(32)11-14-9-13-10-17-16(20-4-1-15(39-20)12-30-5-7-38-8-6-30)2-3-18(31)22(17)24(33)21(13)25(34)28(14,37)26(23)35/h1-4,13-14,21,23,31,37H,5-12H2,(H2,29,36)/t13-,14+,21?,23?,28+/m1/s1
• InChIKey: MAKSEPNVZFFGJE-VENVVYEXSA-N
• XLogP: 0.42
• TPSA: 177.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.54
LogP ≤ 5	0.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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)-10,12a-dihydroxy-7-[5-(morpholin-4-ylmethyl)furan-2-yl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of (4aS,5aR,12aS)-10,12a-dihydroxy-7-[5-(morpholin-4-ylmethyl)furan-2-yl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 90985434) is (4aS,5aR,12aS)-10,12a-dihydroxy-7-[5-(morpholin-4-ylmethyl)furan-2-yl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

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

The canonical SMILES for (4aS,5aR,12aS)-10,12a-dihydroxy-7-[5-(morpholin-4-ylmethyl)furan-2-yl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is NC(=O)C1C(=O)C[C@@H]2C[C@@H]3Cc4c(-c5ccc(CN6CCOCC6)o5)ccc(O)c4C(=O)C3C(=O)[C@]2(O)C1=O.

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

The InChIKey is MAKSEPNVZFFGJE-VENVVYEXSA-N. The full InChI is InChI=1S/C28H28N2O9/c29-27(36)23-19(32)11-14-9-13-10-17-16(20-4-1-15(39-20)12-30-5-7-38-8-6-30)2-3-18(31)22(17)24(33)21(13)25(34)28(14,37)26(23)35/h1-4,13-14,21,23,31,37H,5-12H2,(H2,29,36)/t13-,14+,21?,23?,28+/m1/s1.

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

(4aS,5aR,12aS)-10,12a-dihydroxy-7-[5-(morpholin-4-ylmethyl)furan-2-yl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 536.54 g/mol, XLogP of 0.42, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,5aR,12aS)-10,12a-dihydroxy-7-[5-(morpholin-4-ylmethyl)furan-2-yl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 90985434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).