(4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-9-[5-[(dimethylamino)methyl]furan-2-yl]-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C29H33N3O9 — CID 91258424

About (4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-9-[5-[(dimethylamino)methyl]furan-2-yl]-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-9-[5-[(dimethylamino)methyl]furan-2-yl]-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 91258424) has the molecular formula C29H33N3O9 and a molecular weight of 567.60 g/mol. Its IUPAC name is (4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-9-[5-[(dimethylamino)methyl]furan-2-yl]-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-9-[5-[(dimethylamino)methyl]furan-2-yl]-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 91258424
• Molecular Formula: C29H33N3O9
• Molecular Weight: 567.60 g/mol
• Exact Mass: 567.22
• IUPAC Name: (4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-9-[5-[(dimethylamino)methyl]furan-2-yl]-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: C[C@H]1c2ccc(-c3ccc(CN(C)C)o3)c(O)c2C(=O)C2C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21
• InChI: InChI=1S/C29H33N3O9/c1-11-13-7-8-14(15-9-6-12(41-15)10-31(2)3)22(33)17(13)23(34)18-16(11)24(35)20-21(32(4)5)25(36)19(28(30)39)27(38)29(20,40)26(18)37/h6-9,11,16,18-21,24,33,35,40H,10H2,1-5H3,(H2,30,39)/t11-,16+,18?,19?,20+,21-,24-,29-/m0/s1
• InChIKey: ZRIJLXUACAPJFX-QHLDGHBMSA-N
• XLogP: -0.28
• TPSA: 191.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.60
LogP ≤ 5	-0.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-9-[5-[(dimethylamino)methyl]furan-2-yl]-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of (4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-9-[5-[(dimethylamino)methyl]furan-2-yl]-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 91258424) is (4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-9-[5-[(dimethylamino)methyl]furan-2-yl]-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

What is the SMILES notation for (4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-9-[5-[(dimethylamino)methyl]furan-2-yl]-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The canonical SMILES for (4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-9-[5-[(dimethylamino)methyl]furan-2-yl]-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is C[C@H]1c2ccc(-c3ccc(CN(C)C)o3)c(O)c2C(=O)C2C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21.

What is the InChIKey of (4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-9-[5-[(dimethylamino)methyl]furan-2-yl]-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is ZRIJLXUACAPJFX-QHLDGHBMSA-N. The full InChI is InChI=1S/C29H33N3O9/c1-11-13-7-8-14(15-9-6-12(41-15)10-31(2)3)22(33)17(13)23(34)18-16(11)24(35)20-21(32(4)5)25(36)19(28(30)39)27(38)29(20,40)26(18)37/h6-9,11,16,18-21,24,33,35,40H,10H2,1-5H3,(H2,30,39)/t11-,16+,18?,19?,20+,21-,24-,29-/m0/s1.

What are the key properties of (4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-9-[5-[(dimethylamino)methyl]furan-2-yl]-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

(4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-9-[5-[(dimethylamino)methyl]furan-2-yl]-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 567.60 g/mol, XLogP of -0.28, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aR,5S,5aR,6R,12aS)-4-(dimethylamino)-9-[5-[(dimethylamino)methyl]furan-2-yl]-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 91258424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).