(4aR,5S,5aR,6R,12aS)-9-[2-(4-fluorophenyl)ethenyl]-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C28H24FNO8 — CID 90776614

IUPAC(4aR,5S,5aR,6R,12aS)-9-[2-(4-fluorophenyl)ethenyl]-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESC[C@H]1c2ccc(C=Cc3ccc(F)cc3)c(O)c2C(=O)C2C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)C[C@@H]3[C@@H](O)[C@@H]21
InChIInChI=1S/C28H24FNO8/c1-11-15-9-6-13(5-2-12-3-7-14(29)8-4-12)22(32)19(15)24(34)21-18(11)23(33)16-10-17(31)20(27(30)37)25(35)28(16,38)26(21)36/h2-9,11,16,18,20-21,23,32-33,38H,10H2,1H3,(H2,30,37)/t11-,16+,18+,20?,21?,23+,28+/m0/s1
InChIKeyKKVXXNCCWUBGLX-DGSAOJQMSA-N
MW521.50 g/mol
LogP1.17
Rot. Bonds3

About (4aR,5S,5aR,6R,12aS)-9-[2-(4-fluorophenyl)ethenyl]-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4aR,5S,5aR,6R,12aS)-9-[2-(4-fluorophenyl)ethenyl]-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 90776614) has the molecular formula C28H24FNO8 and a molecular weight of 521.50 g/mol. Its IUPAC name is (4aR,5S,5aR,6R,12aS)-9-[2-(4-fluorophenyl)ethenyl]-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4aR,5S,5aR,6R,12aS)-9-[2-(4-fluorophenyl)ethenyl]-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
PubChem CID90776614
Molecular FormulaC28H24FNO8
Molecular Weight521.50 g/mol
Exact Mass521.15
IUPAC Name(4aR,5S,5aR,6R,12aS)-9-[2-(4-fluorophenyl)ethenyl]-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESC[C@H]1c2ccc(C=Cc3ccc(F)cc3)c(O)c2C(=O)C2C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)C[C@@H]3[C@@H](O)[C@@H]21
InChIInChI=1S/C28H24FNO8/c1-11-15-9-6-13(5-2-12-3-7-14(29)8-4-12)22(32)19(15)24(34)21-18(11)23(33)16-10-17(31)20(27(30)37)25(35)28(16,38)26(21)36/h2-9,11,16,18,20-21,23,32-33,38H,10H2,1H3,(H2,30,37)/t11-,16+,18+,20?,21?,23+,28+/m0/s1
InChIKeyKKVXXNCCWUBGLX-DGSAOJQMSA-N
XLogP1.17
TPSA172.06 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.50
LogP ≤ 51.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4aR,5S,5aR,6R,12aS)-9-[2-(4-fluorophenyl)ethenyl]-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-Keto-ATC
CID 54675781
4-Dedimethylamino-4-oxo-anhydrotetracycline
CID 122706347
(6S,12aS)-1,6,10,12,12a-pentahydroxy-6-methyl-3,11-dioxo-4,4a,5,5a,11a,12-hexahydrotetracene-2-carboxamide
CID 54733380
(4aS,5aR,12aS)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 73707525
(12aS)-3,10,11,12a-tetrahydroxy-6-methyl-1,4,12-trioxo-4a,5-dihydrotetracene-2-carboxamide
CID 54719888
(4S,4aR,5S,5aS,6Z,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-6-[[4-(trifluoromethyl)phenyl]methylidene]-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
CID 10210481
(6Z)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-6-[(2,3,4,5,6-pentafluorophenyl)methylidene]-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
CID 54722309
(6Z)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-6-[[4-(trifluoromethyl)phenyl]methylidene]-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
CID 54722314
(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
(6Z)-6-[(4-fluorophenyl)methylidene]-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
CID 54722435
(4aS,5aR,12aR)-9-[2-(4-fluorophenyl)ethyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58627566

Frequently Asked Questions

What is the IUPAC name of (4aR,5S,5aR,6R,12aS)-9-[2-(4-fluorophenyl)ethenyl]-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The IUPAC name of (4aR,5S,5aR,6R,12aS)-9-[2-(4-fluorophenyl)ethenyl]-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 90776614) is (4aR,5S,5aR,6R,12aS)-9-[2-(4-fluorophenyl)ethenyl]-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (4aR,5S,5aR,6R,12aS)-9-[2-(4-fluorophenyl)ethenyl]-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4aR,5S,5aR,6R,12aS)-9-[2-(4-fluorophenyl)ethenyl]-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is C[C@H]1c2ccc(C=Cc3ccc(F)cc3)c(O)c2C(=O)C2C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)C[C@@H]3[C@@H](O)[C@@H]21.
What is the InChIKey of (4aR,5S,5aR,6R,12aS)-9-[2-(4-fluorophenyl)ethenyl]-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The InChIKey is KKVXXNCCWUBGLX-DGSAOJQMSA-N. The full InChI is InChI=1S/C28H24FNO8/c1-11-15-9-6-13(5-2-12-3-7-14(29)8-4-12)22(32)19(15)24(34)21-18(11)23(33)16-10-17(31)20(27(30)37)25(35)28(16,38)26(21)36/h2-9,11,16,18,20-21,23,32-33,38H,10H2,1H3,(H2,30,37)/t11-,16+,18+,20?,21?,23+,28+/m0/s1.
What are the key properties of (4aR,5S,5aR,6R,12aS)-9-[2-(4-fluorophenyl)ethenyl]-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
(4aR,5S,5aR,6R,12aS)-9-[2-(4-fluorophenyl)ethenyl]-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 521.50 g/mol, XLogP of 1.17, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5S,5aR,6R,12aS)-9-[2-(4-fluorophenyl)ethenyl]-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 90776614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).