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

C36H53N3O3 — CID 177481879

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

N'-[(4aS,6aR,6aS,6bR,8aR,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]pyridine-4-carbohydrazide (PubChem CID 177481879) has the molecular formula C36H53N3O3 and a molecular weight of 575.84 g/mol. Its IUPAC name is N'-[(4aS,6aR,6aS,6bR,8aR,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]pyridine-4-carbohydrazide.

Molecular Properties

• Compound Name: N'-[(4aS,6aR,6aS,6bR,8aR,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]pyridine-4-carbohydrazide
• PubChem CID: 177481879
• Molecular Formula: C36H53N3O3
• Molecular Weight: 575.84 g/mol
• Exact Mass: 575.41
• IUPAC Name: N'-[(4aS,6aR,6aS,6bR,8aR,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]pyridine-4-carbohydrazide
• SMILES: CC1(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]2C1
• InChI: InChI=1S/C36H53N3O3/c1-31(2)16-18-36(30(42)39-38-29(41)23-12-20-37-21-13-23)19-17-34(6)24(25(36)22-31)8-9-27-33(5)14-11-28(40)32(3,4)26(33)10-15-35(27,34)7/h8,12-13,20-21,25-28,40H,9-11,14-19,22H2,1-7H3,(H,38,41)(H,39,42)/t25-,26-,27+,28?,33-,34+,35+,36-/m0/s1
• InChIKey: GMZSBEZMORHPCJ-FPUSVDQHSA-N
• XLogP: 7.01
• TPSA: 91.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.84
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	3
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'-[(4aS,6aR,6aS,6bR,8aR,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]pyridine-4-carbohydrazide?

The IUPAC name of N'-[(4aS,6aR,6aS,6bR,8aR,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]pyridine-4-carbohydrazide (CID 177481879) is N'-[(4aS,6aR,6aS,6bR,8aR,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]pyridine-4-carbohydrazide.

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

The canonical SMILES for N'-[(4aS,6aR,6aS,6bR,8aR,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]pyridine-4-carbohydrazide is CC1(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]2C1.

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

The InChIKey is GMZSBEZMORHPCJ-FPUSVDQHSA-N. The full InChI is InChI=1S/C36H53N3O3/c1-31(2)16-18-36(30(42)39-38-29(41)23-12-20-37-21-13-23)19-17-34(6)24(25(36)22-31)8-9-27-33(5)14-11-28(40)32(3,4)26(33)10-15-35(27,34)7/h8,12-13,20-21,25-28,40H,9-11,14-19,22H2,1-7H3,(H,38,41)(H,39,42)/t25-,26-,27+,28?,33-,34+,35+,36-/m0/s1.

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

N'-[(4aS,6aR,6aS,6bR,8aR,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]pyridine-4-carbohydrazide has a molecular weight of 575.84 g/mol, XLogP of 7.01, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(4aS,6aR,6aS,6bR,8aR,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]pyridine-4-carbohydrazide is sourced from PubChem (CID 177481879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).