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

C39H56N4O2 — CID 138106039

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

(1S,2R,4aS,6aS,6bR,10Z,11E,12aR)-10-(diaminomethylidenehydrazinylidene)-1,2,6a,6b,9,9,12a-heptamethyl-11-[(4-methylphenyl)methylidene]-2,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid (PubChem CID 138106039) has the molecular formula C39H56N4O2 and a molecular weight of 612.90 g/mol. Its IUPAC name is (1S,2R,4aS,6aS,6bR,10Z,11E,12aR)-10-(diaminomethylidenehydrazinylidene)-1,2,6a,6b,9,9,12a-heptamethyl-11-[(4-methylphenyl)methylidene]-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,6aS,6bR,10Z,11E,12aR)-10-(diaminomethylidenehydrazinylidene)-1,2,6a,6b,9,9,12a-heptamethyl-11-[(4-methylphenyl)methylidene]-2,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid
• PubChem CID: 138106039
• Molecular Formula: C39H56N4O2
• Molecular Weight: 612.90 g/mol
• Exact Mass: 612.44
• IUPAC Name: (1S,2R,4aS,6aS,6bR,10Z,11E,12aR)-10-(diaminomethylidenehydrazinylidene)-1,2,6a,6b,9,9,12a-heptamethyl-11-[(4-methylphenyl)methylidene]-2,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid
• SMILES: Cc1ccc(/C=C2\C[C@@]3(C)C(CC[C@]4(C)C3CC=C3C5[C@@H](C)[C@H](C)CC[C@]5(C(=O)O)CC[C@]34C)C(C)(C)\C2=N\N=C(N)N)cc1
• InChI: InChI=1S/C39H56N4O2/c1-23-9-11-26(12-10-23)21-27-22-36(6)29(35(4,5)32(27)42-43-34(40)41)16-17-38(8)30(36)14-13-28-31-25(3)24(2)15-18-39(31,33(44)45)20-19-37(28,38)7/h9-13,21,24-25,29-31H,14-20,22H2,1-8H3,(H,44,45)(H4,40,41,43)/b27-21+,42-32+/t24-,25+,29?,30?,31?,36+,37-,38-,39+/m1/s1
• InChIKey: GWXMFVNTQVSKLQ-QGFUSMMWSA-N
• XLogP: 8.36
• TPSA: 114.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.90
LogP ≤ 5	8.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4aS,6aS,6bR,10Z,11E,12aR)-10-(diaminomethylidenehydrazinylidene)-1,2,6a,6b,9,9,12a-heptamethyl-11-[(4-methylphenyl)methylidene]-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,6aS,6bR,10Z,11E,12aR)-10-(diaminomethylidenehydrazinylidene)-1,2,6a,6b,9,9,12a-heptamethyl-11-[(4-methylphenyl)methylidene]-2,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid (CID 138106039) is (1S,2R,4aS,6aS,6bR,10Z,11E,12aR)-10-(diaminomethylidenehydrazinylidene)-1,2,6a,6b,9,9,12a-heptamethyl-11-[(4-methylphenyl)methylidene]-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,6aS,6bR,10Z,11E,12aR)-10-(diaminomethylidenehydrazinylidene)-1,2,6a,6b,9,9,12a-heptamethyl-11-[(4-methylphenyl)methylidene]-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,6aS,6bR,10Z,11E,12aR)-10-(diaminomethylidenehydrazinylidene)-1,2,6a,6b,9,9,12a-heptamethyl-11-[(4-methylphenyl)methylidene]-2,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid is Cc1ccc(/C=C2\C[C@@]3(C)C(CC[C@]4(C)C3CC=C3C5[C@@H](C)[C@H](C)CC[C@]5(C(=O)O)CC[C@]34C)C(C)(C)\C2=N\N=C(N)N)cc1.

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

The InChIKey is GWXMFVNTQVSKLQ-QGFUSMMWSA-N. The full InChI is InChI=1S/C39H56N4O2/c1-23-9-11-26(12-10-23)21-27-22-36(6)29(35(4,5)32(27)42-43-34(40)41)16-17-38(8)30(36)14-13-28-31-25(3)24(2)15-18-39(31,33(44)45)20-19-37(28,38)7/h9-13,21,24-25,29-31H,14-20,22H2,1-8H3,(H,44,45)(H4,40,41,43)/b27-21+,42-32+/t24-,25+,29?,30?,31?,36+,37-,38-,39+/m1/s1.

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

(1S,2R,4aS,6aS,6bR,10Z,11E,12aR)-10-(diaminomethylidenehydrazinylidene)-1,2,6a,6b,9,9,12a-heptamethyl-11-[(4-methylphenyl)methylidene]-2,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid has a molecular weight of 612.90 g/mol, XLogP of 8.36, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,4aS,6aS,6bR,10Z,11E,12aR)-10-(diaminomethylidenehydrazinylidene)-1,2,6a,6b,9,9,12a-heptamethyl-11-[(4-methylphenyl)methylidene]-2,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid is sourced from PubChem (CID 138106039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).