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

C34H37NO3 — CID 90073046

IUPAC3-[(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
SMILESC[C@]12CCC3c4ccc(CCOCc5ccccc5)cc4CCC3C1C/C(=C\c1cccc(C(N)=O)c1)O2
InChIInChI=1S/C34H37NO3/c1-34-16-14-30-29-12-10-23(15-17-37-22-24-6-3-2-4-7-24)18-26(29)11-13-31(30)32(34)21-28(38-34)20-25-8-5-9-27(19-25)33(35)36/h2-10,12,18-20,30-32H,11,13-17,21-22H2,1H3,(H2,35,36)/b28-20+/t30?,31?,32?,34-/m0/s1
InChIKeyPYRXJVUPJODQCK-DINDFDTPSA-N
MW507.67 g/mol
LogP6.82
Rot. Bonds7

About 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

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 (PubChem CID 90073046) has the molecular formula C34H37NO3 and a molecular weight of 507.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID90073046
Molecular FormulaC34H37NO3
Molecular Weight507.67 g/mol
Exact Mass507.28
IUPAC Name3-[(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
SMILESC[C@]12CCC3c4ccc(CCOCc5ccccc5)cc4CCC3C1C/C(=C\c1cccc(C(N)=O)c1)O2
InChIInChI=1S/C34H37NO3/c1-34-16-14-30-29-12-10-23(15-17-37-22-24-6-3-2-4-7-24)18-26(29)11-13-31(30)32(34)21-28(38-34)20-25-8-5-9-27(19-25)33(35)36/h2-10,12,18-20,30-32H,11,13-17,21-22H2,1H3,(H2,35,36)/b28-20+/t30?,31?,32?,34-/m0/s1
InChIKeyPYRXJVUPJODQCK-DINDFDTPSA-N
XLogP6.82
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.67
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

[(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
(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-[[(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-[(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
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
(8R,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol;phenylmethoxymethylbenzene
CID 20833555
3-[(17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl)methyl]benzamide
CID 75030680
diethyl 2-[(3S,11aS)-11a-methyl-7-phenylmethoxy-3,3a,3b,4,5,9b,10,11-octahydro-2H-naphtho[2,1-e][1]benzofuran-3-yl]propanedioate
CID 21018230
1-[(13S)-17-hydroxy-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-16-yl]ethanone
CID 58622091
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
2-[(8S,9S,13S,14S)-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]acetic acid
CID 140980442

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@]12CCC3c4ccc(CCOCc5ccccc5)cc4CCC3C1C/C(=C\c1cccc(C(N)=O)c1)O2.
What is the InChIKey of 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?
The InChIKey is PYRXJVUPJODQCK-DINDFDTPSA-N. The full InChI is InChI=1S/C34H37NO3/c1-34-16-14-30-29-12-10-23(15-17-37-22-24-6-3-2-4-7-24)18-26(29)11-13-31(30)32(34)21-28(38-34)20-25-8-5-9-27(19-25)33(35)36/h2-10,12,18-20,30-32H,11,13-17,21-22H2,1H3,(H2,35,36)/b28-20+/t30?,31?,32?,34-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 507.67 g/mol, XLogP of 6.82, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90073046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).