(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-(2-methoxypyrimidin-5-yl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C26H26N4O8 — CID 91268081

About (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-(2-methoxypyrimidin-5-yl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-(2-methoxypyrimidin-5-yl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 91268081) has the molecular formula C26H26N4O8 and a molecular weight of 522.51 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-(2-methoxypyrimidin-5-yl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-(2-methoxypyrimidin-5-yl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 91268081
• Molecular Formula: C26H26N4O8
• Molecular Weight: 522.51 g/mol
• Exact Mass: 522.18
• IUPAC Name: (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-(2-methoxypyrimidin-5-yl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: COc1ncc(-c2ccc(O)c3c2C[C@H]2C[C@H]4[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]4(O)C(=O)C2C3=O)cn1
• InChI: InChI=1S/C26H26N4O8/c1-30(2)19-14-7-10-6-13-12(11-8-28-25(38-3)29-9-11)4-5-15(31)17(13)20(32)16(10)22(34)26(14,37)23(35)18(21(19)33)24(27)36/h4-5,8-10,14,16,18-19,31,37H,6-7H2,1-3H3,(H2,27,36)/t10-,14-,16?,18?,19-,26-/m0/s1
• InChIKey: SVSDWKYWNWRLJY-QGCKLGDESA-N
• XLogP: -0.67
• TPSA: 190.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.51
LogP ≤ 5	-0.67
H-Bond Donors ≤ 5	3
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,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-(2-methoxypyrimidin-5-yl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-(2-methoxypyrimidin-5-yl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 91268081) is (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-(2-methoxypyrimidin-5-yl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

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

The canonical SMILES for (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-(2-methoxypyrimidin-5-yl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is COc1ncc(-c2ccc(O)c3c2C[C@H]2C[C@H]4[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]4(O)C(=O)C2C3=O)cn1.

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

The InChIKey is SVSDWKYWNWRLJY-QGCKLGDESA-N. The full InChI is InChI=1S/C26H26N4O8/c1-30(2)19-14-7-10-6-13-12(11-8-28-25(38-3)29-9-11)4-5-15(31)17(13)20(32)16(10)22(34)26(14,37)23(35)18(21(19)33)24(27)36/h4-5,8-10,14,16,18-19,31,37H,6-7H2,1-3H3,(H2,27,36)/t10-,14-,16?,18?,19-,26-/m0/s1.

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

(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-(2-methoxypyrimidin-5-yl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 522.51 g/mol, XLogP of -0.67, 4 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-(2-methoxypyrimidin-5-yl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 91268081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).