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

C27H27N3O8 — CID 136630666

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

(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-(5-methoxy-2-pyridinyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 136630666) has the molecular formula C27H27N3O8 and a molecular weight of 521.53 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-(5-methoxy-2-pyridinyl)-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-(5-methoxy-2-pyridinyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 136630666
• Molecular Formula: C27H27N3O8
• Molecular Weight: 521.53 g/mol
• Exact Mass: 521.18
• IUPAC Name: (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-(5-methoxy-2-pyridinyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: COc1ccc(-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)nc1
• InChI: InChI=1S/C27H27N3O8/c1-30(2)21-15-9-11-8-14-13(16-6-4-12(38-3)10-29-16)5-7-17(31)19(14)22(32)18(11)24(34)27(15,37)25(35)20(23(21)33)26(28)36/h4-7,10-11,15,18,20-21,31,37H,8-9H2,1-3H3,(H2,28,36)/t11-,15-,18?,20?,21-,27-/m0/s1
• InChIKey: VPQYNKCOSNKJEF-AHZXDPCBSA-N
• XLogP: -0.06
• TPSA: 177.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.53
LogP ≤ 5	-0.06
H-Bond Donors ≤ 5	3
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)-4-(dimethylamino)-10,12a-dihydroxy-7-(5-methoxy-2-pyridinyl)-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-(5-methoxy-2-pyridinyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 136630666) is (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-(5-methoxy-2-pyridinyl)-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-(5-methoxy-2-pyridinyl)-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-(5-methoxy-2-pyridinyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is COc1ccc(-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)nc1.

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

The InChIKey is VPQYNKCOSNKJEF-AHZXDPCBSA-N. The full InChI is InChI=1S/C27H27N3O8/c1-30(2)21-15-9-11-8-14-13(16-6-4-12(38-3)10-29-16)5-7-17(31)19(14)22(32)18(11)24(34)27(15,37)25(35)20(23(21)33)26(28)36/h4-7,10-11,15,18,20-21,31,37H,8-9H2,1-3H3,(H2,28,36)/t11-,15-,18?,20?,21-,27-/m0/s1.

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

(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-(5-methoxy-2-pyridinyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 521.53 g/mol, XLogP of -0.06, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-(5-methoxy-2-pyridinyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 136630666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).