(4S,4aR,5aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-(2-morpholin-4-ylacetyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C27H31N3O9 — CID 137476506

About (4S,4aR,5aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-(2-morpholin-4-ylacetyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,4aR,5aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-(2-morpholin-4-ylacetyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 137476506) has the molecular formula C27H31N3O9 and a molecular weight of 541.56 g/mol. Its IUPAC name is (4S,4aR,5aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-(2-morpholin-4-ylacetyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aR,5aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-(2-morpholin-4-ylacetyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 137476506
• Molecular Formula: C27H31N3O9
• Molecular Weight: 541.56 g/mol
• Exact Mass: 541.21
• IUPAC Name: (4S,4aR,5aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-(2-morpholin-4-ylacetyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(C(=O)CN5CCOCC5)c4C[C@@H]3C[C@H]12
• InChI: InChI=1S/C27H31N3O9/c1-29(2)21-15-10-12-9-14-13(17(32)11-30-5-7-39-8-6-30)3-4-16(31)19(14)22(33)18(12)24(35)27(15,38)25(36)20(23(21)34)26(28)37/h3-4,12,15,21,31,33,36,38H,5-11H2,1-2H3,(H2,28,37)/t12-,15-,21+,27+/m1/s1
• InChIKey: SFZVPMHJVIRPPD-APYBZMBDSA-N
• XLogP: -0.52
• TPSA: 190.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.56
LogP ≤ 5	-0.52
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,4aR,5aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-(2-morpholin-4-ylacetyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4S,4aR,5aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-(2-morpholin-4-ylacetyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 137476506) is (4S,4aR,5aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-(2-morpholin-4-ylacetyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4S,4aR,5aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-(2-morpholin-4-ylacetyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4S,4aR,5aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-(2-morpholin-4-ylacetyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(C(=O)CN5CCOCC5)c4C[C@@H]3C[C@H]12.

What is the InChIKey of (4S,4aR,5aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-(2-morpholin-4-ylacetyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is SFZVPMHJVIRPPD-APYBZMBDSA-N. The full InChI is InChI=1S/C27H31N3O9/c1-29(2)21-15-10-12-9-14-13(17(32)11-30-5-7-39-8-6-30)3-4-16(31)19(14)22(33)18(12)24(35)27(15,38)25(36)20(23(21)34)26(28)37/h3-4,12,15,21,31,33,36,38H,5-11H2,1-2H3,(H2,28,37)/t12-,15-,21+,27+/m1/s1.

What are the key properties of (4S,4aR,5aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-(2-morpholin-4-ylacetyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4S,4aR,5aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-(2-morpholin-4-ylacetyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 541.56 g/mol, XLogP of -0.52, 5 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aR,5aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-(2-morpholin-4-ylacetyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 137476506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).