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

C39H54O3 — CID 127040309

IUPACmethyl (2E,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,6a,6b,8a,11,12,14b-heptamethyl-2-[(4-methylphenyl)methylidene]-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(C)cc2)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/C39H54O3/c1-24-10-12-27(13-11-24)22-28-23-36(5)30-15-14-29-32-26(3)25(2)16-18-35(32,4)20-21-37(29,6)38(30,7)19-17-31(36)39(8,33(28)40)34(41)42-9/h10-14,22,25-26,30-32H,15-21,23H2,1-9H3/b28-22+/t25-,26+,30-,31-,32+,35-,36-,37-,38-,39-/m1/s1
InChIKeyXIZOWDKRHFBGNV-GGRANXCNSA-N
MW570.86 g/mol
LogP9.39
Rot. Bonds2

About methyl (2E,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,6a,6b,8a,11,12,14b-heptamethyl-2-[(4-methylphenyl)methylidene]-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)-4,6a,6b,8a,11,12,14b-heptamethyl-2-[(4-methylphenyl)methylidene]-3-oxo-4a,5,6,7,8,9,10,11,12,12a,14,14a-dodecahydro-1H-picene-4-carboxylate (PubChem CID 127040309) has the molecular formula C39H54O3 and a molecular weight of 570.86 g/mol. Its IUPAC name is methyl (2E,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,6a,6b,8a,11,12,14b-heptamethyl-2-[(4-methylphenyl)methylidene]-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)-4,6a,6b,8a,11,12,14b-heptamethyl-2-[(4-methylphenyl)methylidene]-3-oxo-4a,5,6,7,8,9,10,11,12,12a,14,14a-dodecahydro-1H-picene-4-carboxylate
PubChem CID127040309
Molecular FormulaC39H54O3
Molecular Weight570.86 g/mol
Exact Mass570.41
IUPAC Namemethyl (2E,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,6a,6b,8a,11,12,14b-heptamethyl-2-[(4-methylphenyl)methylidene]-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(C)cc2)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/C39H54O3/c1-24-10-12-27(13-11-24)22-28-23-36(5)30-15-14-29-32-26(3)25(2)16-18-35(32,4)20-21-37(29,6)38(30,7)19-17-31(36)39(8,33(28)40)34(41)42-9/h10-14,22,25-26,30-32H,15-21,23H2,1-9H3/b28-22+/t25-,26+,30-,31-,32+,35-,36-,37-,38-,39-/m1/s1
InChIKeyXIZOWDKRHFBGNV-GGRANXCNSA-N
XLogP9.39
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.86
LogP ≤ 59.39
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)-4,6a,6b,8a,11,12,14b-heptamethyl-2-[(4-methylphenyl)methylidene]-3-oxo-4a,5,6,7,8,9,10,11,12,12a,14,14a-dodecahydro-1H-picene-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2E,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,6a,6b,8a,11,12,14b-heptamethyl-2-[(4-methylphenyl)methylidene]-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)-4,6a,6b,8a,11,12,14b-heptamethyl-2-[(4-methylphenyl)methylidene]-3-oxo-4a,5,6,7,8,9,10,11,12,12a,14,14a-dodecahydro-1H-picene-4-carboxylate (CID 127040309) is methyl (2E,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,6a,6b,8a,11,12,14b-heptamethyl-2-[(4-methylphenyl)methylidene]-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)-4,6a,6b,8a,11,12,14b-heptamethyl-2-[(4-methylphenyl)methylidene]-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)-4,6a,6b,8a,11,12,14b-heptamethyl-2-[(4-methylphenyl)methylidene]-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(C)cc2)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)-4,6a,6b,8a,11,12,14b-heptamethyl-2-[(4-methylphenyl)methylidene]-3-oxo-4a,5,6,7,8,9,10,11,12,12a,14,14a-dodecahydro-1H-picene-4-carboxylate?
The InChIKey is XIZOWDKRHFBGNV-GGRANXCNSA-N. The full InChI is InChI=1S/C39H54O3/c1-24-10-12-27(13-11-24)22-28-23-36(5)30-15-14-29-32-26(3)25(2)16-18-35(32,4)20-21-37(29,6)38(30,7)19-17-31(36)39(8,33(28)40)34(41)42-9/h10-14,22,25-26,30-32H,15-21,23H2,1-9H3/b28-22+/t25-,26+,30-,31-,32+,35-,36-,37-,38-,39-/m1/s1.
What are the key properties of methyl (2E,4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,6a,6b,8a,11,12,14b-heptamethyl-2-[(4-methylphenyl)methylidene]-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)-4,6a,6b,8a,11,12,14b-heptamethyl-2-[(4-methylphenyl)methylidene]-3-oxo-4a,5,6,7,8,9,10,11,12,12a,14,14a-dodecahydro-1H-picene-4-carboxylate has a molecular weight of 570.86 g/mol, XLogP of 9.39, 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)-4,6a,6b,8a,11,12,14b-heptamethyl-2-[(4-methylphenyl)methylidene]-3-oxo-4a,5,6,7,8,9,10,11,12,12a,14,14a-dodecahydro-1H-picene-4-carboxylate is sourced from PubChem (CID 127040309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).