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

C30H32N2O8 — CID 91444184

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

(4aS,5aR,12aS)-7-[5-[(cyclohexylamino)methyl]furan-2-yl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 91444184) has the molecular formula C30H32N2O8 and a molecular weight of 548.59 g/mol. Its IUPAC name is (4aS,5aR,12aS)-7-[5-[(cyclohexylamino)methyl]furan-2-yl]-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-[(cyclohexylamino)methyl]furan-2-yl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 91444184
• Molecular Formula: C30H32N2O8
• Molecular Weight: 548.59 g/mol
• Exact Mass: 548.22
• IUPAC Name: (4aS,5aR,12aS)-7-[5-[(cyclohexylamino)methyl]furan-2-yl]-10,12a-dihydroxy-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(CNC6CCCCC6)o5)ccc(O)c4C(=O)C3C(=O)[C@]2(O)C1=O
• InChI: InChI=1S/C30H32N2O8/c31-29(38)25-21(34)12-15-10-14-11-19-18(22-9-6-17(40-22)13-32-16-4-2-1-3-5-16)7-8-20(33)24(19)26(35)23(14)27(36)30(15,39)28(25)37/h6-9,14-16,23,25,32-33,39H,1-5,10-13H2,(H2,31,38)/t14-,15+,23?,25?,30+/m1/s1
• InChIKey: INMHTKQHBRCRKP-NTTBCJTHSA-N
• XLogP: 2.01
• TPSA: 177.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.59
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	4
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-[(cyclohexylamino)methyl]furan-2-yl]-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-[(cyclohexylamino)methyl]furan-2-yl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 91444184) is (4aS,5aR,12aS)-7-[5-[(cyclohexylamino)methyl]furan-2-yl]-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-[(cyclohexylamino)methyl]furan-2-yl]-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-[(cyclohexylamino)methyl]furan-2-yl]-10,12a-dihydroxy-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(CNC6CCCCC6)o5)ccc(O)c4C(=O)C3C(=O)[C@]2(O)C1=O.

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

The InChIKey is INMHTKQHBRCRKP-NTTBCJTHSA-N. The full InChI is InChI=1S/C30H32N2O8/c31-29(38)25-21(34)12-15-10-14-11-19-18(22-9-6-17(40-22)13-32-16-4-2-1-3-5-16)7-8-20(33)24(19)26(35)23(14)27(36)30(15,39)28(25)37/h6-9,14-16,23,25,32-33,39H,1-5,10-13H2,(H2,31,38)/t14-,15+,23?,25?,30+/m1/s1.

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

(4aS,5aR,12aS)-7-[5-[(cyclohexylamino)methyl]furan-2-yl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 548.59 g/mol, XLogP of 2.01, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,5aR,12aS)-7-[5-[(cyclohexylamino)methyl]furan-2-yl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 91444184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).