methyl (2E,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-2-[(2,4-difluorophenyl)methylidene]-4,6a,6b,8a,11,12,14b-heptamethyl-3-oxo-4a,5,6,7,8,9,10,11,12,12a,14,14a-dodecahydro-1H-picene-4-carboxylate

C38H50F2O3 — CID 127040312

IUPACmethyl (2E,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-2-[(2,4-difluorophenyl)methylidene]-4,6a,6b,8a,11,12,14b-heptamethyl-3-oxo-4a,5,6,7,8,9,10,11,12,12a,14,14a-dodecahydro-1H-picene-4-carboxylate
SMILESCOC(=O)[C@@]1(C)C(=O)/C(=C/c2ccc(F)cc2F)C[C@]2(C)[C@H]3CC=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C38H50F2O3/c1-22-13-15-34(3)17-18-36(5)27(31(34)23(22)2)11-12-29-35(4)21-25(19-24-9-10-26(39)20-28(24)40)32(41)38(7,33(42)43-8)30(35)14-16-37(29,36)6/h9-11,19-20,22-23,29-31H,12-18,21H2,1-8H3/b25-19+/t22-,23+,29-,30-,31+,34-,35-,36-,37-,38-/m1/s1
InChIKeyTVVNINFQFXOCJO-VUDGJLCKSA-N
MW592.81 g/mol
LogP9.36
Rot. Bonds2

About methyl (2E,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-2-[(2,4-difluorophenyl)methylidene]-4,6a,6b,8a,11,12,14b-heptamethyl-3-oxo-4a,5,6,7,8,9,10,11,12,12a,14,14a-dodecahydro-1H-picene-4-carboxylate

methyl (2E,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-2-[(2,4-difluorophenyl)methylidene]-4,6a,6b,8a,11,12,14b-heptamethyl-3-oxo-4a,5,6,7,8,9,10,11,12,12a,14,14a-dodecahydro-1H-picene-4-carboxylate (PubChem CID 127040312) has the molecular formula C38H50F2O3 and a molecular weight of 592.81 g/mol. Its IUPAC name is methyl (2E,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-2-[(2,4-difluorophenyl)methylidene]-4,6a,6b,8a,11,12,14b-heptamethyl-3-oxo-4a,5,6,7,8,9,10,11,12,12a,14,14a-dodecahydro-1H-picene-4-carboxylate.

Molecular Properties

Compound Namemethyl (2E,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-2-[(2,4-difluorophenyl)methylidene]-4,6a,6b,8a,11,12,14b-heptamethyl-3-oxo-4a,5,6,7,8,9,10,11,12,12a,14,14a-dodecahydro-1H-picene-4-carboxylate
PubChem CID127040312
Molecular FormulaC38H50F2O3
Molecular Weight592.81 g/mol
Exact Mass592.37
IUPAC Namemethyl (2E,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-2-[(2,4-difluorophenyl)methylidene]-4,6a,6b,8a,11,12,14b-heptamethyl-3-oxo-4a,5,6,7,8,9,10,11,12,12a,14,14a-dodecahydro-1H-picene-4-carboxylate
SMILESCOC(=O)[C@@]1(C)C(=O)/C(=C/c2ccc(F)cc2F)C[C@]2(C)[C@H]3CC=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C38H50F2O3/c1-22-13-15-34(3)17-18-36(5)27(31(34)23(22)2)11-12-29-35(4)21-25(19-24-9-10-26(39)20-28(24)40)32(41)38(7,33(42)43-8)30(35)14-16-37(29,36)6/h9-11,19-20,22-23,29-31H,12-18,21H2,1-8H3/b25-19+/t22-,23+,29-,30-,31+,34-,35-,36-,37-,38-/m1/s1
InChIKeyTVVNINFQFXOCJO-VUDGJLCKSA-N
XLogP9.36
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.81
LogP ≤ 59.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (2E,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-2-[(2,4-difluorophenyl)methylidene]-4,6a,6b,8a,11,12,14b-heptamethyl-3-oxo-4a,5,6,7,8,9,10,11,12,12a,14,14a-dodecahydro-1H-picene-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2E,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-2-[(2,4-difluorophenyl)methylidene]-4,6a,6b,8a,11,12,14b-heptamethyl-3-oxo-4a,5,6,7,8,9,10,11,12,12a,14,14a-dodecahydro-1H-picene-4-carboxylate?
The IUPAC name of methyl (2E,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-2-[(2,4-difluorophenyl)methylidene]-4,6a,6b,8a,11,12,14b-heptamethyl-3-oxo-4a,5,6,7,8,9,10,11,12,12a,14,14a-dodecahydro-1H-picene-4-carboxylate (CID 127040312) is methyl (2E,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-2-[(2,4-difluorophenyl)methylidene]-4,6a,6b,8a,11,12,14b-heptamethyl-3-oxo-4a,5,6,7,8,9,10,11,12,12a,14,14a-dodecahydro-1H-picene-4-carboxylate.
What is the SMILES notation for methyl (2E,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-2-[(2,4-difluorophenyl)methylidene]-4,6a,6b,8a,11,12,14b-heptamethyl-3-oxo-4a,5,6,7,8,9,10,11,12,12a,14,14a-dodecahydro-1H-picene-4-carboxylate?
The canonical SMILES for methyl (2E,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-2-[(2,4-difluorophenyl)methylidene]-4,6a,6b,8a,11,12,14b-heptamethyl-3-oxo-4a,5,6,7,8,9,10,11,12,12a,14,14a-dodecahydro-1H-picene-4-carboxylate is COC(=O)[C@@]1(C)C(=O)/C(=C/c2ccc(F)cc2F)C[C@]2(C)[C@H]3CC=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12.
What is the InChIKey of methyl (2E,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-2-[(2,4-difluorophenyl)methylidene]-4,6a,6b,8a,11,12,14b-heptamethyl-3-oxo-4a,5,6,7,8,9,10,11,12,12a,14,14a-dodecahydro-1H-picene-4-carboxylate?
The InChIKey is TVVNINFQFXOCJO-VUDGJLCKSA-N. The full InChI is InChI=1S/C38H50F2O3/c1-22-13-15-34(3)17-18-36(5)27(31(34)23(22)2)11-12-29-35(4)21-25(19-24-9-10-26(39)20-28(24)40)32(41)38(7,33(42)43-8)30(35)14-16-37(29,36)6/h9-11,19-20,22-23,29-31H,12-18,21H2,1-8H3/b25-19+/t22-,23+,29-,30-,31+,34-,35-,36-,37-,38-/m1/s1.
What are the key properties of methyl (2E,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-2-[(2,4-difluorophenyl)methylidene]-4,6a,6b,8a,11,12,14b-heptamethyl-3-oxo-4a,5,6,7,8,9,10,11,12,12a,14,14a-dodecahydro-1H-picene-4-carboxylate?
methyl (2E,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-2-[(2,4-difluorophenyl)methylidene]-4,6a,6b,8a,11,12,14b-heptamethyl-3-oxo-4a,5,6,7,8,9,10,11,12,12a,14,14a-dodecahydro-1H-picene-4-carboxylate has a molecular weight of 592.81 g/mol, XLogP of 9.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-2-[(2,4-difluorophenyl)methylidene]-4,6a,6b,8a,11,12,14b-heptamethyl-3-oxo-4a,5,6,7,8,9,10,11,12,12a,14,14a-dodecahydro-1H-picene-4-carboxylate is sourced from PubChem (CID 127040312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).