(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-ethyl-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[(prop-2-enylamino)methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C27H33N3O7 — CID 91547638

About (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-ethyl-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[(prop-2-enylamino)methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-ethyl-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[(prop-2-enylamino)methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 91547638) has the molecular formula C27H33N3O7 and a molecular weight of 511.58 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-ethyl-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[(prop-2-enylamino)methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-ethyl-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[(prop-2-enylamino)methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 91547638
• Molecular Formula: C27H33N3O7
• Molecular Weight: 511.58 g/mol
• Exact Mass: 511.23
• IUPAC Name: (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-ethyl-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[(prop-2-enylamino)methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: C=CCNCc1cc(CC)c2c(c1O)C(=O)C1C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2
• InChI: InChI=1S/C27H33N3O7/c1-5-7-29-11-14-8-12(6-2)15-9-13-10-16-20(30(3)4)23(33)19(26(28)36)25(35)27(16,37)24(34)17(13)22(32)18(15)21(14)31/h5,8,13,16-17,19-20,29,31,37H,1,6-7,9-11H2,2-4H3,(H2,28,36)/t13-,16-,17?,19?,20-,27-/m0/s1
• InChIKey: ARGIJYPUCYVVGP-DEXBIHPKSA-N
• XLogP: -0.29
• TPSA: 167.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.58
LogP ≤ 5	-0.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-ethyl-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[(prop-2-enylamino)methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 91547638) is (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-ethyl-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[(prop-2-enylamino)methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

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

The canonical SMILES for (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-ethyl-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[(prop-2-enylamino)methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is C=CCNCc1cc(CC)c2c(c1O)C(=O)C1C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2.

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

The InChIKey is ARGIJYPUCYVVGP-DEXBIHPKSA-N. The full InChI is InChI=1S/C27H33N3O7/c1-5-7-29-11-14-8-12(6-2)15-9-13-10-16-20(30(3)4)23(33)19(26(28)36)25(35)27(16,37)24(34)17(13)22(32)18(15)21(14)31/h5,8,13,16-17,19-20,29,31,37H,1,6-7,9-11H2,2-4H3,(H2,28,36)/t13-,16-,17?,19?,20-,27-/m0/s1.

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

(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-ethyl-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[(prop-2-enylamino)methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 511.58 g/mol, XLogP of -0.29, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aS)-4-(dimethylamino)-7-ethyl-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[(prop-2-enylamino)methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 91547638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).