N'-[(1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carbonyl]pyridine-4-carbohydrazide

C36H51N3O3 — CID 56951341

About N'-[(1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carbonyl]pyridine-4-carbohydrazide

N'-[(1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carbonyl]pyridine-4-carbohydrazide (PubChem CID 56951341) has the molecular formula C36H51N3O3 and a molecular weight of 573.82 g/mol. Its IUPAC name is N'-[(1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carbonyl]pyridine-4-carbohydrazide.

Molecular Properties

• Compound Name: N'-[(1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carbonyl]pyridine-4-carbohydrazide
• PubChem CID: 56951341
• Molecular Formula: C36H51N3O3
• Molecular Weight: 573.82 g/mol
• Exact Mass: 573.39
• IUPAC Name: N'-[(1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carbonyl]pyridine-4-carbohydrazide
• SMILES: C[C@H]1[C@H](C)CC[C@]2(C(=O)NNC(=O)c3ccncc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
• InChI: InChI=1S/C36H51N3O3/c1-22-10-17-36(31(42)39-38-30(41)24-13-20-37-21-14-24)19-18-34(6)25(29(36)23(22)2)8-9-27-33(5)15-12-28(40)32(3,4)26(33)11-16-35(27,34)7/h8,13-14,20-23,26-27,29H,9-12,15-19H2,1-7H3,(H,38,41)(H,39,42)/t22-,23+,26+,27-,29+,33+,34-,35-,36+/m1/s1
• InChIKey: UHYWANHZKFUZMU-BMWPPLOPSA-N
• XLogP: 7.07
• TPSA: 88.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.82
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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 N'-[(1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carbonyl]pyridine-4-carbohydrazide?

The IUPAC name of N'-[(1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carbonyl]pyridine-4-carbohydrazide (CID 56951341) is N'-[(1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carbonyl]pyridine-4-carbohydrazide.

What is the SMILES notation for N'-[(1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carbonyl]pyridine-4-carbohydrazide?

The canonical SMILES for N'-[(1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carbonyl]pyridine-4-carbohydrazide is C[C@H]1[C@H](C)CC[C@]2(C(=O)NNC(=O)c3ccncc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12.

What is the InChIKey of N'-[(1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carbonyl]pyridine-4-carbohydrazide?

The InChIKey is UHYWANHZKFUZMU-BMWPPLOPSA-N. The full InChI is InChI=1S/C36H51N3O3/c1-22-10-17-36(31(42)39-38-30(41)24-13-20-37-21-14-24)19-18-34(6)25(29(36)23(22)2)8-9-27-33(5)15-12-28(40)32(3,4)26(33)11-16-35(27,34)7/h8,13-14,20-23,26-27,29H,9-12,15-19H2,1-7H3,(H,38,41)(H,39,42)/t22-,23+,26+,27-,29+,33+,34-,35-,36+/m1/s1.

What are the key properties of N'-[(1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carbonyl]pyridine-4-carbohydrazide?

N'-[(1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carbonyl]pyridine-4-carbohydrazide has a molecular weight of 573.82 g/mol, XLogP of 7.07, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-4a-carbonyl]pyridine-4-carbohydrazide is sourced from PubChem (CID 56951341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).