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

C30H33F2NO7 — CID 90828405

IUPAC(2R,4R,4aR,5aR,11aS,12aR)-7-(2,4-difluorophenyl)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
SMILESCC(C)[C@H]1C(O)[C@@H](C(N)=O)C(=O)[C@]2(O)C(O)[C@H]3C(=O)c4c(O)ccc(-c5ccc(F)cc5F)c4C[C@]3(C)C[C@]12C
InChIInChI=1S/C30H33F2NO7/c1-12(2)21-24(36)20(27(33)39)25(37)30(40)26(38)22-23(35)19-16(10-28(22,3)11-29(21,30)4)14(7-8-18(19)34)15-6-5-13(31)9-17(15)32/h5-9,12,20-22,24,26,34,36,38,40H,10-11H2,1-4H3,(H2,33,39)/t20-,21+,22-,24?,26?,28-,29-,30+/m1/s1
InChIKeyWKPBEBFLGWIVER-GRFGVWDZSA-N
MW557.59 g/mol
LogP2.52
Rot. Bonds3

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

(2R,4R,4aR,5aR,11aS,12aR)-7-(2,4-difluorophenyl)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide (PubChem CID 90828405) has the molecular formula C30H33F2NO7 and a molecular weight of 557.59 g/mol. Its IUPAC name is (2R,4R,4aR,5aR,11aS,12aR)-7-(2,4-difluorophenyl)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(2R,4R,4aR,5aR,11aS,12aR)-7-(2,4-difluorophenyl)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
PubChem CID90828405
Molecular FormulaC30H33F2NO7
Molecular Weight557.59 g/mol
Exact Mass557.22
IUPAC Name(2R,4R,4aR,5aR,11aS,12aR)-7-(2,4-difluorophenyl)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
SMILESCC(C)[C@H]1C(O)[C@@H](C(N)=O)C(=O)[C@]2(O)C(O)[C@H]3C(=O)c4c(O)ccc(-c5ccc(F)cc5F)c4C[C@]3(C)C[C@]12C
InChIInChI=1S/C30H33F2NO7/c1-12(2)21-24(36)20(27(33)39)25(37)30(40)26(38)22-23(35)19-16(10-28(22,3)11-29(21,30)4)14(7-8-18(19)34)15-6-5-13(31)9-17(15)32/h5-9,12,20-22,24,26,34,36,38,40H,10-11H2,1-4H3,(H2,33,39)/t20-,21+,22-,24?,26?,28-,29-,30+/m1/s1
InChIKeyWKPBEBFLGWIVER-GRFGVWDZSA-N
XLogP2.52
TPSA158.15 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.59
LogP ≤ 52.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

(6S,12aS)-1,6,10,12,12a-pentahydroxy-6-methyl-3,11-dioxo-4,4a,5,5a,11a,12-hexahydrotetracene-2-carboxamide
CID 54733380
(6Z)-6-[(2,4-difluorophenyl)methylidene]-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
CID 54722420
(6Z)-6-[(3,5-difluorophenyl)methylidene]-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
CID 54722426
(4aR,5S,5aR,6Z,12aR)-6-[(3,5-difluorophenyl)methylidene]-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
CID 58627633
(4aR,5S,5aR,6Z,12aR)-6-[(2,4-difluorophenyl)methylidene]-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
CID 58647804
(4aR,5S,5aR,6R,12aR)-7-(4-fluorophenyl)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58648219
(4R,4aS,5R,5aS,6S,12aS)-7-(4-fluorophenyl)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4-propan-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 60129699
(6Z)-6-[(3-fluoro-5-methylphenyl)methylidene]-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
CID 68347766
(4aR,5S,5aR,6Z)-6-[(2,4-difluorophenyl)methylidene]-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
CID 68359809
(2R,4R,4aS,5R,5aS,6R,11aS,12aR)-3,5,10,12,12a-pentahydroxy-4a,5a,6-trimethyl-1,11-dioxo-4-propan-2-yl-9-[2-[4-(trifluoromethyl)phenyl]ethenyl]-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
CID 90697072
(4aR,5S,5aS,12aS)-6-[(2,4-difluorophenyl)methylidene]-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
CID 90708509
(2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-7-[4-(trifluoromethyl)phenyl]-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
CID 90716800

Frequently Asked Questions

What is the IUPAC name of (2R,4R,4aR,5aR,11aS,12aR)-7-(2,4-difluorophenyl)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide?
The IUPAC name of (2R,4R,4aR,5aR,11aS,12aR)-7-(2,4-difluorophenyl)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide (CID 90828405) is (2R,4R,4aR,5aR,11aS,12aR)-7-(2,4-difluorophenyl)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-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)-7-(2,4-difluorophenyl)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide?
The canonical SMILES for (2R,4R,4aR,5aR,11aS,12aR)-7-(2,4-difluorophenyl)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide is CC(C)[C@H]1C(O)[C@@H](C(N)=O)C(=O)[C@]2(O)C(O)[C@H]3C(=O)c4c(O)ccc(-c5ccc(F)cc5F)c4C[C@]3(C)C[C@]12C.
What is the InChIKey of (2R,4R,4aR,5aR,11aS,12aR)-7-(2,4-difluorophenyl)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide?
The InChIKey is WKPBEBFLGWIVER-GRFGVWDZSA-N. The full InChI is InChI=1S/C30H33F2NO7/c1-12(2)21-24(36)20(27(33)39)25(37)30(40)26(38)22-23(35)19-16(10-28(22,3)11-29(21,30)4)14(7-8-18(19)34)15-6-5-13(31)9-17(15)32/h5-9,12,20-22,24,26,34,36,38,40H,10-11H2,1-4H3,(H2,33,39)/t20-,21+,22-,24?,26?,28-,29-,30+/m1/s1.
What are the key properties of (2R,4R,4aR,5aR,11aS,12aR)-7-(2,4-difluorophenyl)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide?
(2R,4R,4aR,5aR,11aS,12aR)-7-(2,4-difluorophenyl)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide has a molecular weight of 557.59 g/mol, XLogP of 2.52, 3 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)-7-(2,4-difluorophenyl)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide is sourced from PubChem (CID 90828405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).