(4S,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[(E)-2-phenylethenyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C29H28N2O7 — CID 91036071

About (4S,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[(E)-2-phenylethenyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[(E)-2-phenylethenyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 91036071) has the molecular formula C29H28N2O7 and a molecular weight of 516.55 g/mol. Its IUPAC name is (4S,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[(E)-2-phenylethenyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[(E)-2-phenylethenyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 91036071
• Molecular Formula: C29H28N2O7
• Molecular Weight: 516.55 g/mol
• Exact Mass: 516.19
• IUPAC Name: (4S,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[(E)-2-phenylethenyl]-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(/C=C/c5ccccc5)c4CC3CC12
• InChI: InChI=1S/C29H28N2O7/c1-31(2)23-18-13-16-12-17-15(9-8-14-6-4-3-5-7-14)10-11-19(32)21(17)24(33)20(16)26(35)29(18,38)27(36)22(25(23)34)28(30)37/h3-11,16,18,20,22-23,32,38H,12-13H2,1-2H3,(H2,30,37)/b9-8+/t16?,18?,20?,22?,23-,29-/m0/s1
• InChIKey: CEGIPIBAWFDYQD-ZXUKNDBLSA-N
• XLogP: 1.04
• TPSA: 155.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.55
LogP ≤ 5	1.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[(E)-2-phenylethenyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of (4S,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[(E)-2-phenylethenyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 91036071) is (4S,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[(E)-2-phenylethenyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

What is the SMILES notation for (4S,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[(E)-2-phenylethenyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The canonical SMILES for (4S,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[(E)-2-phenylethenyl]-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(/C=C/c5ccccc5)c4CC3CC12.

What is the InChIKey of (4S,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[(E)-2-phenylethenyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is CEGIPIBAWFDYQD-ZXUKNDBLSA-N. The full InChI is InChI=1S/C29H28N2O7/c1-31(2)23-18-13-16-12-17-15(9-8-14-6-4-3-5-7-14)10-11-19(32)21(17)24(33)20(16)26(35)29(18,38)27(36)22(25(23)34)28(30)37/h3-11,16,18,20,22-23,32,38H,12-13H2,1-2H3,(H2,30,37)/b9-8+/t16?,18?,20?,22?,23-,29-/m0/s1.

What are the key properties of (4S,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[(E)-2-phenylethenyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

(4S,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[(E)-2-phenylethenyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 516.55 g/mol, XLogP of 1.04, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[(E)-2-phenylethenyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 91036071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).