(2R,4R,4aR,5aR,11aS,12aR)-9-(2,4-difluorophenyl)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4,7-di(propan-2-yl)-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide

C33H39F2NO7 — CID 90943727

About (2R,4R,4aR,5aR,11aS,12aR)-9-(2,4-difluorophenyl)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4,7-di(propan-2-yl)-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide

(2R,4R,4aR,5aR,11aS,12aR)-9-(2,4-difluorophenyl)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4,7-di(propan-2-yl)-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide (PubChem CID 90943727) has the molecular formula C33H39F2NO7 and a molecular weight of 599.67 g/mol. Its IUPAC name is (2R,4R,4aR,5aR,11aS,12aR)-9-(2,4-difluorophenyl)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4,7-di(propan-2-yl)-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (2R,4R,4aR,5aR,11aS,12aR)-9-(2,4-difluorophenyl)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4,7-di(propan-2-yl)-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
• PubChem CID: 90943727
• Molecular Formula: C33H39F2NO7
• Molecular Weight: 599.67 g/mol
• Exact Mass: 599.27
• IUPAC Name: (2R,4R,4aR,5aR,11aS,12aR)-9-(2,4-difluorophenyl)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4,7-di(propan-2-yl)-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
• SMILES: CC(C)c1cc(-c2ccc(F)cc2F)c(O)c2c1C[C@]1(C)C[C@]3(C)[C@@H](C(C)C)C(O)[C@@H](C(N)=O)C(=O)[C@]3(O)C(O)[C@H]1C2=O
• InChI: InChI=1S/C33H39F2NO7/c1-13(2)17-10-18(16-8-7-15(34)9-20(16)35)25(37)21-19(17)11-31(5)12-32(6)23(14(3)4)27(39)22(30(36)42)28(40)33(32,43)29(41)24(31)26(21)38/h7-10,13-14,22-24,27,29,37,39,41,43H,11-12H2,1-6H3,(H2,36,42)/t22-,23+,24-,27?,29?,31-,32-,33+/m1/s1
• InChIKey: YYXJCPUDAZBMRG-FEVXPLAJSA-N
• XLogP: 3.64
• TPSA: 158.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.67
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,4R,4aR,5aR,11aS,12aR)-9-(2,4-difluorophenyl)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4,7-di(propan-2-yl)-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide?

The IUPAC name of (2R,4R,4aR,5aR,11aS,12aR)-9-(2,4-difluorophenyl)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4,7-di(propan-2-yl)-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide (CID 90943727) is (2R,4R,4aR,5aR,11aS,12aR)-9-(2,4-difluorophenyl)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4,7-di(propan-2-yl)-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide.

What is the SMILES notation for (2R,4R,4aR,5aR,11aS,12aR)-9-(2,4-difluorophenyl)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4,7-di(propan-2-yl)-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide?

The canonical SMILES for (2R,4R,4aR,5aR,11aS,12aR)-9-(2,4-difluorophenyl)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4,7-di(propan-2-yl)-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide is CC(C)c1cc(-c2ccc(F)cc2F)c(O)c2c1C[C@]1(C)C[C@]3(C)[C@@H](C(C)C)C(O)[C@@H](C(N)=O)C(=O)[C@]3(O)C(O)[C@H]1C2=O.

What is the InChIKey of (2R,4R,4aR,5aR,11aS,12aR)-9-(2,4-difluorophenyl)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4,7-di(propan-2-yl)-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide?

The InChIKey is YYXJCPUDAZBMRG-FEVXPLAJSA-N. The full InChI is InChI=1S/C33H39F2NO7/c1-13(2)17-10-18(16-8-7-15(34)9-20(16)35)25(37)21-19(17)11-31(5)12-32(6)23(14(3)4)27(39)22(30(36)42)28(40)33(32,43)29(41)24(31)26(21)38/h7-10,13-14,22-24,27,29,37,39,41,43H,11-12H2,1-6H3,(H2,36,42)/t22-,23+,24-,27?,29?,31-,32-,33+/m1/s1.

What are the key properties of (2R,4R,4aR,5aR,11aS,12aR)-9-(2,4-difluorophenyl)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4,7-di(propan-2-yl)-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide?

(2R,4R,4aR,5aR,11aS,12aR)-9-(2,4-difluorophenyl)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4,7-di(propan-2-yl)-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide has a molecular weight of 599.67 g/mol, XLogP of 3.64, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R,4aR,5aR,11aS,12aR)-9-(2,4-difluorophenyl)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4,7-di(propan-2-yl)-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide is sourced from PubChem (CID 90943727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).