(1S,2R,4aS,6aR,6aS,6bR,8aR,11E,12aR,14bS)-11-[(2,4-dinitrophenyl)methylidene]-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-2,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid

C37H48N2O7 — CID 127032196

About (1S,2R,4aS,6aR,6aS,6bR,8aR,11E,12aR,14bS)-11-[(2,4-dinitrophenyl)methylidene]-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-2,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid

(1S,2R,4aS,6aR,6aS,6bR,8aR,11E,12aR,14bS)-11-[(2,4-dinitrophenyl)methylidene]-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-2,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid (PubChem CID 127032196) has the molecular formula C37H48N2O7 and a molecular weight of 632.80 g/mol. Its IUPAC name is (1S,2R,4aS,6aR,6aS,6bR,8aR,11E,12aR,14bS)-11-[(2,4-dinitrophenyl)methylidene]-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-2,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid.

Molecular Properties

• Compound Name: (1S,2R,4aS,6aR,6aS,6bR,8aR,11E,12aR,14bS)-11-[(2,4-dinitrophenyl)methylidene]-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-2,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid
• PubChem CID: 127032196
• Molecular Formula: C37H48N2O7
• Molecular Weight: 632.80 g/mol
• Exact Mass: 632.35
• IUPAC Name: (1S,2R,4aS,6aR,6aS,6bR,8aR,11E,12aR,14bS)-11-[(2,4-dinitrophenyl)methylidene]-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-2,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid
• SMILES: C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C/C(=C\c6ccc([N+](=O)[O-])cc6[N+](=O)[O-])C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
• InChI: InChI=1S/C37H48N2O7/c1-21-12-15-37(32(41)42)17-16-35(6)26(30(37)22(21)2)10-11-29-34(5)20-24(31(40)33(3,4)28(34)13-14-36(29,35)7)18-23-8-9-25(38(43)44)19-27(23)39(45)46/h8-10,18-19,21-22,28-30H,11-17,20H2,1-7H3,(H,41,42)/b24-18+/t21-,22+,28+,29-,30+,34+,35-,36-,37+/m1/s1
• InChIKey: TVFGXBYVFMTXHS-LKHXXQGBSA-N
• XLogP: 8.81
• TPSA: 140.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.80
LogP ≤ 5	8.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4aS,6aR,6aS,6bR,8aR,11E,12aR,14bS)-11-[(2,4-dinitrophenyl)methylidene]-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-2,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid?

The IUPAC name of (1S,2R,4aS,6aR,6aS,6bR,8aR,11E,12aR,14bS)-11-[(2,4-dinitrophenyl)methylidene]-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-2,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid (CID 127032196) is (1S,2R,4aS,6aR,6aS,6bR,8aR,11E,12aR,14bS)-11-[(2,4-dinitrophenyl)methylidene]-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-2,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid.

What is the SMILES notation for (1S,2R,4aS,6aR,6aS,6bR,8aR,11E,12aR,14bS)-11-[(2,4-dinitrophenyl)methylidene]-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-2,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid?

The canonical SMILES for (1S,2R,4aS,6aR,6aS,6bR,8aR,11E,12aR,14bS)-11-[(2,4-dinitrophenyl)methylidene]-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-2,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid is C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C/C(=C\c6ccc([N+](=O)[O-])cc6[N+](=O)[O-])C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12.

What is the InChIKey of (1S,2R,4aS,6aR,6aS,6bR,8aR,11E,12aR,14bS)-11-[(2,4-dinitrophenyl)methylidene]-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-2,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid?

The InChIKey is TVFGXBYVFMTXHS-LKHXXQGBSA-N. The full InChI is InChI=1S/C37H48N2O7/c1-21-12-15-37(32(41)42)17-16-35(6)26(30(37)22(21)2)10-11-29-34(5)20-24(31(40)33(3,4)28(34)13-14-36(29,35)7)18-23-8-9-25(38(43)44)19-27(23)39(45)46/h8-10,18-19,21-22,28-30H,11-17,20H2,1-7H3,(H,41,42)/b24-18+/t21-,22+,28+,29-,30+,34+,35-,36-,37+/m1/s1.

What are the key properties of (1S,2R,4aS,6aR,6aS,6bR,8aR,11E,12aR,14bS)-11-[(2,4-dinitrophenyl)methylidene]-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-2,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid?

(1S,2R,4aS,6aR,6aS,6bR,8aR,11E,12aR,14bS)-11-[(2,4-dinitrophenyl)methylidene]-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-2,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid has a molecular weight of 632.80 g/mol, XLogP of 8.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,4aS,6aR,6aS,6bR,8aR,11E,12aR,14bS)-11-[(2,4-dinitrophenyl)methylidene]-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-2,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid is sourced from PubChem (CID 127032196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).