(4aS,5aR,12aR)-3,10,11,12a-tetrahydroxy-1,12-dioxo-7-[(E)-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide

C27H20F5NO7 — CID 134184543

About (4aS,5aR,12aR)-3,10,11,12a-tetrahydroxy-1,12-dioxo-7-[(E)-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide

(4aS,5aR,12aR)-3,10,11,12a-tetrahydroxy-1,12-dioxo-7-[(E)-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide (PubChem CID 134184543) has the molecular formula C27H20F5NO7 and a molecular weight of 565.45 g/mol. Its IUPAC name is (4aS,5aR,12aR)-3,10,11,12a-tetrahydroxy-1,12-dioxo-7-[(E)-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4aS,5aR,12aR)-3,10,11,12a-tetrahydroxy-1,12-dioxo-7-[(E)-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
• PubChem CID: 134184543
• Molecular Formula: C27H20F5NO7
• Molecular Weight: 565.45 g/mol
• Exact Mass: 565.12
• IUPAC Name: (4aS,5aR,12aR)-3,10,11,12a-tetrahydroxy-1,12-dioxo-7-[(E)-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
• SMILES: NC(=O)C1C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(/C=C/c5c(F)c(F)c(F)c(F)c5F)c4C[C@H]3C[C@H]2CC1O
• InChI: InChI=1S/C27H20F5NO7/c28-18-11(19(29)21(31)22(32)20(18)30)3-1-8-2-4-13(34)16-12(8)6-9-5-10-7-14(35)17(26(33)39)25(38)27(10,40)24(37)15(9)23(16)36/h1-4,9-10,14,17,34-36,40H,5-7H2,(H2,33,39)/b3-1+/t9-,10+,14?,17?,27+/m1/s1
• InChIKey: AOUGXZYNDPMHBL-AZHPAVRESA-N
• XLogP: 2.45
• TPSA: 158.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.45
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4aS,5aR,12aR)-3,10,11,12a-tetrahydroxy-1,12-dioxo-7-[(E)-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?

The IUPAC name of (4aS,5aR,12aR)-3,10,11,12a-tetrahydroxy-1,12-dioxo-7-[(E)-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide (CID 134184543) is (4aS,5aR,12aR)-3,10,11,12a-tetrahydroxy-1,12-dioxo-7-[(E)-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide.

What is the SMILES notation for (4aS,5aR,12aR)-3,10,11,12a-tetrahydroxy-1,12-dioxo-7-[(E)-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?

The canonical SMILES for (4aS,5aR,12aR)-3,10,11,12a-tetrahydroxy-1,12-dioxo-7-[(E)-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide is NC(=O)C1C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(/C=C/c5c(F)c(F)c(F)c(F)c5F)c4C[C@H]3C[C@H]2CC1O.

What is the InChIKey of (4aS,5aR,12aR)-3,10,11,12a-tetrahydroxy-1,12-dioxo-7-[(E)-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?

The InChIKey is AOUGXZYNDPMHBL-AZHPAVRESA-N. The full InChI is InChI=1S/C27H20F5NO7/c28-18-11(19(29)21(31)22(32)20(18)30)3-1-8-2-4-13(34)16-12(8)6-9-5-10-7-14(35)17(26(33)39)25(38)27(10,40)24(37)15(9)23(16)36/h1-4,9-10,14,17,34-36,40H,5-7H2,(H2,33,39)/b3-1+/t9-,10+,14?,17?,27+/m1/s1.

What are the key properties of (4aS,5aR,12aR)-3,10,11,12a-tetrahydroxy-1,12-dioxo-7-[(E)-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide?

(4aS,5aR,12aR)-3,10,11,12a-tetrahydroxy-1,12-dioxo-7-[(E)-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide has a molecular weight of 565.45 g/mol, XLogP of 2.45, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,5aR,12aR)-3,10,11,12a-tetrahydroxy-1,12-dioxo-7-[(E)-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide is sourced from PubChem (CID 134184543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).