(4S,4aS,5aR,12aS)-9-amino-7-[4-(dimethylamino)phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C30H33N3O7 — CID 91214408

About (4S,4aS,5aR,12aS)-9-amino-7-[4-(dimethylamino)phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,4aS,5aR,12aS)-9-amino-7-[4-(dimethylamino)phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 91214408) has the molecular formula C30H33N3O7 and a molecular weight of 547.61 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-9-amino-7-[4-(dimethylamino)phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aS)-9-amino-7-[4-(dimethylamino)phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 91214408
• Molecular Formula: C30H33N3O7
• Molecular Weight: 547.61 g/mol
• Exact Mass: 547.23
• IUPAC Name: (4S,4aS,5aR,12aS)-9-amino-7-[4-(dimethylamino)phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: CC(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)c(N)cc(-c5ccc(N(C)C)cc5)c4C[C@H]3C[C@@H]12
• InChI: InChI=1S/C30H33N3O7/c1-12(2)20-18-10-14-9-17-16(13-5-7-15(8-6-13)33(3)4)11-19(31)24(34)22(17)26(36)21(14)27(37)30(18,40)28(38)23(25(20)35)29(32)39/h5-8,11-12,14,18,20-21,23,34,40H,9-10,31H2,1-4H3,(H2,32,39)/t14-,18-,20-,21?,23?,30-/m0/s1
• InChIKey: RVAPYYAIAZWDOL-WHVNOUDZSA-N
• XLogP: 1.52
• TPSA: 181.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.61
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aS)-9-amino-7-[4-(dimethylamino)phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR,12aS)-9-amino-7-[4-(dimethylamino)phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 91214408) is (4S,4aS,5aR,12aS)-9-amino-7-[4-(dimethylamino)phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

What is the SMILES notation for (4S,4aS,5aR,12aS)-9-amino-7-[4-(dimethylamino)phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aR,12aS)-9-amino-7-[4-(dimethylamino)phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CC(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)c(N)cc(-c5ccc(N(C)C)cc5)c4C[C@H]3C[C@@H]12.

What is the InChIKey of (4S,4aS,5aR,12aS)-9-amino-7-[4-(dimethylamino)phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is RVAPYYAIAZWDOL-WHVNOUDZSA-N. The full InChI is InChI=1S/C30H33N3O7/c1-12(2)20-18-10-14-9-17-16(13-5-7-15(8-6-13)33(3)4)11-19(31)24(34)22(17)26(36)21(14)27(37)30(18,40)28(38)23(25(20)35)29(32)39/h5-8,11-12,14,18,20-21,23,34,40H,9-10,31H2,1-4H3,(H2,32,39)/t14-,18-,20-,21?,23?,30-/m0/s1.

What are the key properties of (4S,4aS,5aR,12aS)-9-amino-7-[4-(dimethylamino)phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

(4S,4aS,5aR,12aS)-9-amino-7-[4-(dimethylamino)phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 547.61 g/mol, XLogP of 1.52, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aS)-9-amino-7-[4-(dimethylamino)phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 91214408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).