6-(difluoromethylidene)-3,10,12-trihydroxy-5-methyl-1,11-dioxo-3,4,4a,5,5a,6a,7,8,9,10,10a,11a,12,12a-tetradecahydro-2H-tetracene-2-carboxamide

C21H27F2NO6 — CID 91110351

IUPAC6-(difluoromethylidene)-3,10,12-trihydroxy-5-methyl-1,11-dioxo-3,4,4a,5,5a,6a,7,8,9,10,10a,11a,12,12a-tetradecahydro-2H-tetracene-2-carboxamide
SMILESCC1C2CC(O)C(C(N)=O)C(=O)C2C(O)C2C(=O)C3C(O)CCCC3C(=C(F)F)C12
InChIInChI=1S/C21H27F2NO6/c1-6-8-5-10(26)15(21(24)30)18(28)14(8)19(29)16-11(6)13(20(22)23)7-3-2-4-9(25)12(7)17(16)27/h6-12,14-16,19,25-26,29H,2-5H2,1H3,(H2,24,30)
InChIKeyIJNYASQELDFBGM-UHFFFAOYSA-N
MW427.44 g/mol
LogP0.41
Rot. Bonds1

About 6-(difluoromethylidene)-3,10,12-trihydroxy-5-methyl-1,11-dioxo-3,4,4a,5,5a,6a,7,8,9,10,10a,11a,12,12a-tetradecahydro-2H-tetracene-2-carboxamide

6-(difluoromethylidene)-3,10,12-trihydroxy-5-methyl-1,11-dioxo-3,4,4a,5,5a,6a,7,8,9,10,10a,11a,12,12a-tetradecahydro-2H-tetracene-2-carboxamide (PubChem CID 91110351) has the molecular formula C21H27F2NO6 and a molecular weight of 427.44 g/mol. Its IUPAC name is 6-(difluoromethylidene)-3,10,12-trihydroxy-5-methyl-1,11-dioxo-3,4,4a,5,5a,6a,7,8,9,10,10a,11a,12,12a-tetradecahydro-2H-tetracene-2-carboxamide.

Molecular Properties

Compound Name6-(difluoromethylidene)-3,10,12-trihydroxy-5-methyl-1,11-dioxo-3,4,4a,5,5a,6a,7,8,9,10,10a,11a,12,12a-tetradecahydro-2H-tetracene-2-carboxamide
PubChem CID91110351
Molecular FormulaC21H27F2NO6
Molecular Weight427.44 g/mol
Exact Mass427.18
IUPAC Name6-(difluoromethylidene)-3,10,12-trihydroxy-5-methyl-1,11-dioxo-3,4,4a,5,5a,6a,7,8,9,10,10a,11a,12,12a-tetradecahydro-2H-tetracene-2-carboxamide
SMILESCC1C2CC(O)C(C(N)=O)C(=O)C2C(O)C2C(=O)C3C(O)CCCC3C(=C(F)F)C12
InChIInChI=1S/C21H27F2NO6/c1-6-8-5-10(26)15(21(24)30)18(28)14(8)19(29)16-11(6)13(20(22)23)7-3-2-4-9(25)12(7)17(16)27/h6-12,14-16,19,25-26,29H,2-5H2,1H3,(H2,24,30)
InChIKeyIJNYASQELDFBGM-UHFFFAOYSA-N
XLogP0.41
TPSA137.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.44
LogP ≤ 50.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-(difluoromethylidene)-3,10,12-trihydroxy-5-methyl-1,11-dioxo-3,4,4a,5,5a,6a,7,8,9,10,10a,11a,12,12a-tetradecahydro-2H-tetracene-2-carboxamide with MolForge

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Related Compounds

trans-(1S,2S)-2-hydroxycyclopentane-1-carboxamide
CID 55282135
7-amino-3-hydroxy-6-(2-iminoethyl)-10-methyl-1,8,9-trioxo-3,4,4a,5,8a,9a,10,10a-octahydro-2H-anthracene-2-carboxamide
CID 90770091
3-cyclohexylsulfanyl-5-hydroxy-2-methyl-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,4-dione
CID 123657491
9-methyltricyclo[5.2.1.02,6]decan-8-one
CID 71371178
4-hydroxy-3-methyl-3a,4,5,6,7,7a-hexahydroinden-1-one
CID 100958129
(4aS,5aS,12aS)-7-(dimethylamino)-9-(3-ethylcyclohexyl)-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,6a,7,8,9,10,10a,11a-tetradecahydrotetracene-2-carboxamide
CID 123907416
9,10-dioxo-1,2,3,4,4a,5,6,7,8,8a,9a,10a-dodecahydroanthracene-1-carboxylic acid
CID 140883175
(3aR,4S,7aR)-4-hydroxy-3,3-dimethyl-3a,4,5,6,7,7a-hexahydro-2H-inden-1-one
CID 10607509
cis-(1R,2S)-2-methylcyclopentane-1-carboxamide
CID 55289072
(3'aR,8'bR)-2'-bromo-5'-hydroxyspiro[1,3-dioxolane-2,1'-2,3,3a,4a,5,6,7,8,8a,8b-decahydrocyclopenta[a]indene]-4'-one
CID 162412842
(1R)-5-hydroxy-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-9-carboxylic acid
CID 54186061
tricyclo[5.3.1.12,6]dodecane-11,12-dione
CID 605937

Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethylidene)-3,10,12-trihydroxy-5-methyl-1,11-dioxo-3,4,4a,5,5a,6a,7,8,9,10,10a,11a,12,12a-tetradecahydro-2H-tetracene-2-carboxamide?
The IUPAC name of 6-(difluoromethylidene)-3,10,12-trihydroxy-5-methyl-1,11-dioxo-3,4,4a,5,5a,6a,7,8,9,10,10a,11a,12,12a-tetradecahydro-2H-tetracene-2-carboxamide (CID 91110351) is 6-(difluoromethylidene)-3,10,12-trihydroxy-5-methyl-1,11-dioxo-3,4,4a,5,5a,6a,7,8,9,10,10a,11a,12,12a-tetradecahydro-2H-tetracene-2-carboxamide.
What is the SMILES notation for 6-(difluoromethylidene)-3,10,12-trihydroxy-5-methyl-1,11-dioxo-3,4,4a,5,5a,6a,7,8,9,10,10a,11a,12,12a-tetradecahydro-2H-tetracene-2-carboxamide?
The canonical SMILES for 6-(difluoromethylidene)-3,10,12-trihydroxy-5-methyl-1,11-dioxo-3,4,4a,5,5a,6a,7,8,9,10,10a,11a,12,12a-tetradecahydro-2H-tetracene-2-carboxamide is CC1C2CC(O)C(C(N)=O)C(=O)C2C(O)C2C(=O)C3C(O)CCCC3C(=C(F)F)C12.
What is the InChIKey of 6-(difluoromethylidene)-3,10,12-trihydroxy-5-methyl-1,11-dioxo-3,4,4a,5,5a,6a,7,8,9,10,10a,11a,12,12a-tetradecahydro-2H-tetracene-2-carboxamide?
The InChIKey is IJNYASQELDFBGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F2NO6/c1-6-8-5-10(26)15(21(24)30)18(28)14(8)19(29)16-11(6)13(20(22)23)7-3-2-4-9(25)12(7)17(16)27/h6-12,14-16,19,25-26,29H,2-5H2,1H3,(H2,24,30).
What are the key properties of 6-(difluoromethylidene)-3,10,12-trihydroxy-5-methyl-1,11-dioxo-3,4,4a,5,5a,6a,7,8,9,10,10a,11a,12,12a-tetradecahydro-2H-tetracene-2-carboxamide?
6-(difluoromethylidene)-3,10,12-trihydroxy-5-methyl-1,11-dioxo-3,4,4a,5,5a,6a,7,8,9,10,10a,11a,12,12a-tetradecahydro-2H-tetracene-2-carboxamide has a molecular weight of 427.44 g/mol, XLogP of 0.41, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(difluoromethylidene)-3,10,12-trihydroxy-5-methyl-1,11-dioxo-3,4,4a,5,5a,6a,7,8,9,10,10a,11a,12,12a-tetradecahydro-2H-tetracene-2-carboxamide is sourced from PubChem (CID 91110351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).