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

C33H38F3NO7 — CID 91043068

IUPAC(2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-7-[2-[4-(trifluoromethyl)phenyl]ethyl]-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(CCc5ccc(C(F)(F)F)cc5)c4C[C@]3(C)C[C@]12C
InChIInChI=1S/C33H38F3NO7/c1-15(2)23-26(40)22(29(37)43)27(41)32(44)28(42)24-25(39)21-19(13-30(24,3)14-31(23,32)4)17(9-12-20(21)38)8-5-16-6-10-18(11-7-16)33(34,35)36/h6-7,9-12,15,22-24,26,28,38,40,42,44H,5,8,13-14H2,1-4H3,(H2,37,43)/t22-,23+,24-,26?,28?,30-,31-,32+/m1/s1
InChIKeyQZWIKMAIMTWPSE-WKYDJEAJSA-N
MW617.66 g/mol
LogP3.38
Rot. Bonds5

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

(2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-7-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide (PubChem CID 91043068) has the molecular formula C33H38F3NO7 and a molecular weight of 617.66 g/mol. Its IUPAC name is (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-7-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-7-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
PubChem CID91043068
Molecular FormulaC33H38F3NO7
Molecular Weight617.66 g/mol
Exact Mass617.26
IUPAC Name(2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-7-[2-[4-(trifluoromethyl)phenyl]ethyl]-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(CCc5ccc(C(F)(F)F)cc5)c4C[C@]3(C)C[C@]12C
InChIInChI=1S/C33H38F3NO7/c1-15(2)23-26(40)22(29(37)43)27(41)32(44)28(42)24-25(39)21-19(13-30(24,3)14-31(23,32)4)17(9-12-20(21)38)8-5-16-6-10-18(11-7-16)33(34,35)36/h6-7,9-12,15,22-24,26,28,38,40,42,44H,5,8,13-14H2,1-4H3,(H2,37,43)/t22-,23+,24-,26?,28?,30-,31-,32+/m1/s1
InChIKeyQZWIKMAIMTWPSE-WKYDJEAJSA-N
XLogP3.38
TPSA158.15 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.66
LogP ≤ 53.38
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)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-7-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide with MolForge

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Related Compounds

(6Z)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-6-[[4-(trifluoromethyl)phenyl]methylidene]-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
CID 54722314
(4aR,5S,5aR,6R,12aR)-9-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58627677
(4aR,5S,5aR,6R,12aR)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58647896
(4aR,5S,5aR,6Z,12aR)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-6-[[4-(trifluoromethyl)phenyl]methylidene]-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
CID 58648401
(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
(4R,4aS,5R,5aS,6S,12aR)-7-(4-fluorophenyl)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90744964
(4R,4aR,5aS,12aR)-4-(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-7-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
CID 90747757
(2R,4R,4aS,5R,5aS,6R,11aS,12aR)-6-[(4-fluorophenyl)methyl]-3,5,10,12,12a-pentahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
CID 90757654
(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
(2R,4R,4aS,5R,5aS,6R,11aS,12aR)-3,5,10,12,12a-pentahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
CID 90798573

Frequently Asked Questions

What is the IUPAC name of (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-7-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide?
The IUPAC name of (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-7-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide (CID 91043068) is (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-7-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide.
What is the SMILES notation for (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-7-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide?
The canonical SMILES for (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-7-[2-[4-(trifluoromethyl)phenyl]ethyl]-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(CCc5ccc(C(F)(F)F)cc5)c4C[C@]3(C)C[C@]12C.
What is the InChIKey of (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-7-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide?
The InChIKey is QZWIKMAIMTWPSE-WKYDJEAJSA-N. The full InChI is InChI=1S/C33H38F3NO7/c1-15(2)23-26(40)22(29(37)43)27(41)32(44)28(42)24-25(39)21-19(13-30(24,3)14-31(23,32)4)17(9-12-20(21)38)8-5-16-6-10-18(11-7-16)33(34,35)36/h6-7,9-12,15,22-24,26,28,38,40,42,44H,5,8,13-14H2,1-4H3,(H2,37,43)/t22-,23+,24-,26?,28?,30-,31-,32+/m1/s1.
What are the key properties of (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-7-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide?
(2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-7-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide has a molecular weight of 617.66 g/mol, XLogP of 3.38, 5 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)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-7-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide is sourced from PubChem (CID 91043068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).