[(2E,11aS)-2-[(3-carbamoylphenyl)methylidene]-11a-methyl-3,3a,3b,4,5,9b,10,11-octahydronaphtho[2,1-e][1]benzofuran-7-yl]boronic acid

C25H28BNO4 — CID 90073439

IUPAC[(2E,11aS)-2-[(3-carbamoylphenyl)methylidene]-11a-methyl-3,3a,3b,4,5,9b,10,11-octahydronaphtho[2,1-e][1]benzofuran-7-yl]boronic acid
SMILESC[C@]12CCC3c4ccc(B(O)O)cc4CCC3C1C/C(=C\c1cccc(C(N)=O)c1)O2
InChIInChI=1S/C25H28BNO4/c1-25-10-9-21-20-8-6-18(26(29)30)13-16(20)5-7-22(21)23(25)14-19(31-25)12-15-3-2-4-17(11-15)24(27)28/h2-4,6,8,11-13,21-23,29-30H,5,7,9-10,14H2,1H3,(H2,27,28)/b19-12+/t21?,22?,23?,25-/m0/s1
InChIKeyBAPXCVGSXKSATM-FZTDONRASA-N
MW417.31 g/mol
LogP2.74
Rot. Bonds3

About [(2E,11aS)-2-[(3-carbamoylphenyl)methylidene]-11a-methyl-3,3a,3b,4,5,9b,10,11-octahydronaphtho[2,1-e][1]benzofuran-7-yl]boronic acid

[(2E,11aS)-2-[(3-carbamoylphenyl)methylidene]-11a-methyl-3,3a,3b,4,5,9b,10,11-octahydronaphtho[2,1-e][1]benzofuran-7-yl]boronic acid (PubChem CID 90073439) has the molecular formula C25H28BNO4 and a molecular weight of 417.31 g/mol. Its IUPAC name is [(2E,11aS)-2-[(3-carbamoylphenyl)methylidene]-11a-methyl-3,3a,3b,4,5,9b,10,11-octahydronaphtho[2,1-e][1]benzofuran-7-yl]boronic acid.

Molecular Properties

Compound Name[(2E,11aS)-2-[(3-carbamoylphenyl)methylidene]-11a-methyl-3,3a,3b,4,5,9b,10,11-octahydronaphtho[2,1-e][1]benzofuran-7-yl]boronic acid
PubChem CID90073439
Molecular FormulaC25H28BNO4
Molecular Weight417.31 g/mol
Exact Mass417.21
IUPAC Name[(2E,11aS)-2-[(3-carbamoylphenyl)methylidene]-11a-methyl-3,3a,3b,4,5,9b,10,11-octahydronaphtho[2,1-e][1]benzofuran-7-yl]boronic acid
SMILESC[C@]12CCC3c4ccc(B(O)O)cc4CCC3C1C/C(=C\c1cccc(C(N)=O)c1)O2
InChIInChI=1S/C25H28BNO4/c1-25-10-9-21-20-8-6-18(26(29)30)13-16(20)5-7-22(21)23(25)14-19(31-25)12-15-3-2-4-17(11-15)24(27)28/h2-4,6,8,11-13,21-23,29-30H,5,7,9-10,14H2,1H3,(H2,27,28)/b19-12+/t21?,22?,23?,25-/m0/s1
InChIKeyBAPXCVGSXKSATM-FZTDONRASA-N
XLogP2.74
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.31
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze [(2E,11aS)-2-[(3-carbamoylphenyl)methylidene]-11a-methyl-3,3a,3b,4,5,9b,10,11-octahydronaphtho[2,1-e][1]benzofuran-7-yl]boronic acid with MolForge

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Related Compounds

3-[(E)-[(11aS)-11a-methyl-7-(2-phenylmethoxyethyl)-3,3a,3b,4,5,9b,10,11-octahydronaphtho[2,1-e][1]benzofuran-2-ylidene]methyl]benzamide
CID 90073046
(8R,9S,13S,14S,17S)-16-[(3-carbamoylphenyl)methylidene]-17-hydroxy-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3-carboxamide
CID 123539394
3-[(E)-[(8R,9S,13S,14S,17S)-3-amino-17-hydroxy-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-16-ylidene]methyl]benzamide
CID 90073528
[(9S,14S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]boronic acid
CID 165392437
[(8R,9S,13S,14S,15R)-15-[3-(diethylamino)-3-oxopropyl]-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid
CID 69231960
3-[(17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl)methyl]benzamide
CID 75030680
[(8R,9S,13S,14S,15S)-15-[4-(cyclohexylamino)-4-oxobutyl]-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid
CID 68805048
[(8R,9S,13S,14S,15S)-15-[4-(1,3-benzodioxol-5-ylamino)-4-oxobutyl]-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid
CID 68806997
3-[[(13S,16R,17S)-17-hydroxy-13-methyl-3-(methylamino)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]methyl]benzamide
CID 90073057
3-[[(13S,16R,17S)-17-hydroxy-3-(2-hydroxyethyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]methyl]benzamide
CID 70811481
3-[[(8R,9S,13S,14S,16R,17S)-17-hydroxy-13-methyl-3-propyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]methyl]benzamide
CID 70811448
3-[[(8R,9S,13S,14S,16R,17S)-3-(2-bromoethyl)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]methyl]benzamide
CID 53494954

Frequently Asked Questions

What is the IUPAC name of [(2E,11aS)-2-[(3-carbamoylphenyl)methylidene]-11a-methyl-3,3a,3b,4,5,9b,10,11-octahydronaphtho[2,1-e][1]benzofuran-7-yl]boronic acid?
The IUPAC name of [(2E,11aS)-2-[(3-carbamoylphenyl)methylidene]-11a-methyl-3,3a,3b,4,5,9b,10,11-octahydronaphtho[2,1-e][1]benzofuran-7-yl]boronic acid (CID 90073439) is [(2E,11aS)-2-[(3-carbamoylphenyl)methylidene]-11a-methyl-3,3a,3b,4,5,9b,10,11-octahydronaphtho[2,1-e][1]benzofuran-7-yl]boronic acid.
What is the SMILES notation for [(2E,11aS)-2-[(3-carbamoylphenyl)methylidene]-11a-methyl-3,3a,3b,4,5,9b,10,11-octahydronaphtho[2,1-e][1]benzofuran-7-yl]boronic acid?
The canonical SMILES for [(2E,11aS)-2-[(3-carbamoylphenyl)methylidene]-11a-methyl-3,3a,3b,4,5,9b,10,11-octahydronaphtho[2,1-e][1]benzofuran-7-yl]boronic acid is C[C@]12CCC3c4ccc(B(O)O)cc4CCC3C1C/C(=C\c1cccc(C(N)=O)c1)O2.
What is the InChIKey of [(2E,11aS)-2-[(3-carbamoylphenyl)methylidene]-11a-methyl-3,3a,3b,4,5,9b,10,11-octahydronaphtho[2,1-e][1]benzofuran-7-yl]boronic acid?
The InChIKey is BAPXCVGSXKSATM-FZTDONRASA-N. The full InChI is InChI=1S/C25H28BNO4/c1-25-10-9-21-20-8-6-18(26(29)30)13-16(20)5-7-22(21)23(25)14-19(31-25)12-15-3-2-4-17(11-15)24(27)28/h2-4,6,8,11-13,21-23,29-30H,5,7,9-10,14H2,1H3,(H2,27,28)/b19-12+/t21?,22?,23?,25-/m0/s1.
What are the key properties of [(2E,11aS)-2-[(3-carbamoylphenyl)methylidene]-11a-methyl-3,3a,3b,4,5,9b,10,11-octahydronaphtho[2,1-e][1]benzofuran-7-yl]boronic acid?
[(2E,11aS)-2-[(3-carbamoylphenyl)methylidene]-11a-methyl-3,3a,3b,4,5,9b,10,11-octahydronaphtho[2,1-e][1]benzofuran-7-yl]boronic acid has a molecular weight of 417.31 g/mol, XLogP of 2.74, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,11aS)-2-[(3-carbamoylphenyl)methylidene]-11a-methyl-3,3a,3b,4,5,9b,10,11-octahydronaphtho[2,1-e][1]benzofuran-7-yl]boronic acid is sourced from PubChem (CID 90073439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).