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

C30H35N3O8 — CID 90789743

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

(4S,4aS,5aR,12aS)-7-[3-[(tert-butylamino)methyl]furan-2-yl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 90789743) has the molecular formula C30H35N3O8 and a molecular weight of 565.62 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-7-[3-[(tert-butylamino)methyl]furan-2-yl]-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-[3-[(tert-butylamino)methyl]furan-2-yl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 90789743
• Molecular Formula: C30H35N3O8
• Molecular Weight: 565.62 g/mol
• Exact Mass: 565.24
• IUPAC Name: (4S,4aS,5aR,12aS)-7-[3-[(tert-butylamino)methyl]furan-2-yl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: CN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)ccc(-c5occc5CNC(C)(C)C)c4C[C@H]3C[C@@H]12
• InChI: InChI=1S/C30H35N3O8/c1-29(2,3)32-12-13-8-9-41-25(13)15-6-7-18(34)20-16(15)10-14-11-17-22(33(4)5)24(36)21(28(31)39)27(38)30(17,40)26(37)19(14)23(20)35/h6-9,14,17,19,21-22,32,34,40H,10-12H2,1-5H3,(H2,31,39)/t14-,17-,19?,21?,22-,30-/m0/s1
• InChIKey: JNNNHCDPTFQQOB-SCBBWZKDSA-N
• XLogP: 1.02
• TPSA: 180.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.62
LogP ≤ 5	1.02
H-Bond Donors ≤ 5	4
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 (4S,4aS,5aR,12aS)-7-[3-[(tert-butylamino)methyl]furan-2-yl]-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-[3-[(tert-butylamino)methyl]furan-2-yl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 90789743) is (4S,4aS,5aR,12aS)-7-[3-[(tert-butylamino)methyl]furan-2-yl]-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-[3-[(tert-butylamino)methyl]furan-2-yl]-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-[3-[(tert-butylamino)methyl]furan-2-yl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)ccc(-c5occc5CNC(C)(C)C)c4C[C@H]3C[C@@H]12.

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

The InChIKey is JNNNHCDPTFQQOB-SCBBWZKDSA-N. The full InChI is InChI=1S/C30H35N3O8/c1-29(2,3)32-12-13-8-9-41-25(13)15-6-7-18(34)20-16(15)10-14-11-17-22(33(4)5)24(36)21(28(31)39)27(38)30(17,40)26(37)19(14)23(20)35/h6-9,14,17,19,21-22,32,34,40H,10-12H2,1-5H3,(H2,31,39)/t14-,17-,19?,21?,22-,30-/m0/s1.

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

(4S,4aS,5aR,12aS)-7-[3-[(tert-butylamino)methyl]furan-2-yl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 565.62 g/mol, XLogP of 1.02, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aS)-7-[3-[(tert-butylamino)methyl]furan-2-yl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 90789743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).