(2R,4R,4aR,5aR,11aS,12aR)-9-[2-(4-fluorophenyl)ethynyl]-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

C35H40FNO7 — CID 90836483

IUPAC(2R,4R,4aR,5aR,11aS,12aR)-9-[2-(4-fluorophenyl)ethynyl]-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
SMILESCC(C)c1cc(C#Cc2ccc(F)cc2)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
InChIInChI=1S/C35H40FNO7/c1-16(2)21-13-19(10-7-18-8-11-20(36)12-9-18)27(38)23-22(21)14-33(5)15-34(6)25(17(3)4)29(40)24(32(37)43)30(41)35(34,44)31(42)26(33)28(23)39/h8-9,11-13,16-17,24-26,29,31,38,40,42,44H,14-15H2,1-6H3,(H2,37,43)/t24-,25+,26-,29?,31?,33-,34-,35+/m1/s1
InChIKeyDLYLWAGHVKKPKC-DFKZDXMNSA-N
MW605.70 g/mol
LogP3.24
Rot. Bonds3

About (2R,4R,4aR,5aR,11aS,12aR)-9-[2-(4-fluorophenyl)ethynyl]-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-fluorophenyl)ethynyl]-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 90836483) has the molecular formula C35H40FNO7 and a molecular weight of 605.70 g/mol. Its IUPAC name is (2R,4R,4aR,5aR,11aS,12aR)-9-[2-(4-fluorophenyl)ethynyl]-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-fluorophenyl)ethynyl]-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 CID90836483
Molecular FormulaC35H40FNO7
Molecular Weight605.70 g/mol
Exact Mass605.28
IUPAC Name(2R,4R,4aR,5aR,11aS,12aR)-9-[2-(4-fluorophenyl)ethynyl]-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
SMILESCC(C)c1cc(C#Cc2ccc(F)cc2)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
InChIInChI=1S/C35H40FNO7/c1-16(2)21-13-19(10-7-18-8-11-20(36)12-9-18)27(38)23-22(21)14-33(5)15-34(6)25(17(3)4)29(40)24(32(37)43)30(41)35(34,44)31(42)26(33)28(23)39/h8-9,11-13,16-17,24-26,29,31,38,40,42,44H,14-15H2,1-6H3,(H2,37,43)/t24-,25+,26-,29?,31?,33-,34-,35+/m1/s1
InChIKeyDLYLWAGHVKKPKC-DFKZDXMNSA-N
XLogP3.24
TPSA158.15 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.70
LogP ≤ 53.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R,4R,4aR,5aR,11aS,12aR)-9-[2-(4-fluorophenyl)ethynyl]-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 with MolForge

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Related Compounds

(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
(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
(4aS,5aR,12aS)-7-(4-fluorophenyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90804522
(4aS,5aR,12aS)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[4-(trifluoromethyl)phenyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90810724
(4aS,5aR,12aS)-9-[2-(4-fluorophenyl)ethyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90819863
(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
(4aR,5S,5aS,12aS)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-6-[(2,3,4,5,6-pentafluorophenyl)methylidene]-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
CID 90854251

Frequently Asked Questions

What is the IUPAC name of (2R,4R,4aR,5aR,11aS,12aR)-9-[2-(4-fluorophenyl)ethynyl]-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-fluorophenyl)ethynyl]-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 90836483) is (2R,4R,4aR,5aR,11aS,12aR)-9-[2-(4-fluorophenyl)ethynyl]-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-fluorophenyl)ethynyl]-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-fluorophenyl)ethynyl]-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(C#Cc2ccc(F)cc2)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-fluorophenyl)ethynyl]-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 DLYLWAGHVKKPKC-DFKZDXMNSA-N. The full InChI is InChI=1S/C35H40FNO7/c1-16(2)21-13-19(10-7-18-8-11-20(36)12-9-18)27(38)23-22(21)14-33(5)15-34(6)25(17(3)4)29(40)24(32(37)43)30(41)35(34,44)31(42)26(33)28(23)39/h8-9,11-13,16-17,24-26,29,31,38,40,42,44H,14-15H2,1-6H3,(H2,37,43)/t24-,25+,26-,29?,31?,33-,34-,35+/m1/s1.
What are the key properties of (2R,4R,4aR,5aR,11aS,12aR)-9-[2-(4-fluorophenyl)ethynyl]-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-fluorophenyl)ethynyl]-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 605.70 g/mol, XLogP of 3.24, 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)-9-[2-(4-fluorophenyl)ethynyl]-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 90836483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).