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

C26H27N5O8 — CID 177228967

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

(4R,4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-7-(1-methyltriazol-4-yl)-4-morpholin-4-yl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 177228967) has the molecular formula C26H27N5O8 and a molecular weight of 537.53 g/mol. Its IUPAC name is (4R,4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-7-(1-methyltriazol-4-yl)-4-morpholin-4-yl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4R,4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-7-(1-methyltriazol-4-yl)-4-morpholin-4-yl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 177228967
• Molecular Formula: C26H27N5O8
• Molecular Weight: 537.53 g/mol
• Exact Mass: 537.19
• IUPAC Name: (4R,4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-7-(1-methyltriazol-4-yl)-4-morpholin-4-yl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: Cn1cc(-c2ccc(O)c3c2C[C@H]2C[C@H]4[C@@H](N5CCOCC5)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C2=C3O)nn1
• InChI: InChI=1S/C26H27N5O8/c1-30-10-15(28-29-30)12-2-3-16(32)18-13(12)8-11-9-14-20(31-4-6-39-7-5-31)22(34)19(25(27)37)24(36)26(14,38)23(35)17(11)21(18)33/h2-3,10-11,14,20,32-33,36,38H,4-9H2,1H3,(H2,27,37)/t11-,14-,20+,26-/m0/s1
• InChIKey: ZABCUQPAPXLCBP-FHCFOAMRSA-N
• XLogP: -0.47
• TPSA: 201.33 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.53
LogP ≤ 5	-0.47
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4R,4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-7-(1-methyltriazol-4-yl)-4-morpholin-4-yl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 177228967) is (4R,4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-7-(1-methyltriazol-4-yl)-4-morpholin-4-yl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

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

The canonical SMILES for (4R,4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-7-(1-methyltriazol-4-yl)-4-morpholin-4-yl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is Cn1cc(-c2ccc(O)c3c2C[C@H]2C[C@H]4[C@@H](N5CCOCC5)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C2=C3O)nn1.

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

The InChIKey is ZABCUQPAPXLCBP-FHCFOAMRSA-N. The full InChI is InChI=1S/C26H27N5O8/c1-30-10-15(28-29-30)12-2-3-16(32)18-13(12)8-11-9-14-20(31-4-6-39-7-5-31)22(34)19(25(27)37)24(36)26(14,38)23(35)17(11)21(18)33/h2-3,10-11,14,20,32-33,36,38H,4-9H2,1H3,(H2,27,37)/t11-,14-,20+,26-/m0/s1.

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

(4R,4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-7-(1-methyltriazol-4-yl)-4-morpholin-4-yl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 537.53 g/mol, XLogP of -0.47, 3 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-7-(1-methyltriazol-4-yl)-4-morpholin-4-yl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 177228967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).