[(7S,8S,8aR)-8-[(5R)-7-(butylamino)-5-hydroxy-3-methyl-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate

C30H51NO4 — CID 59916844

About [(7S,8S,8aR)-8-[(5R)-7-(butylamino)-5-hydroxy-3-methyl-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate

[(7S,8S,8aR)-8-[(5R)-7-(butylamino)-5-hydroxy-3-methyl-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate (PubChem CID 59916844) has the molecular formula C30H51NO4 and a molecular weight of 489.74 g/mol. Its IUPAC name is [(7S,8S,8aR)-8-[(5R)-7-(butylamino)-5-hydroxy-3-methyl-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: [(7S,8S,8aR)-8-[(5R)-7-(butylamino)-5-hydroxy-3-methyl-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
• PubChem CID: 59916844
• Molecular Formula: C30H51NO4
• Molecular Weight: 489.74 g/mol
• Exact Mass: 489.38
• IUPAC Name: [(7S,8S,8aR)-8-[(5R)-7-(butylamino)-5-hydroxy-3-methyl-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
• SMILES: CCCCNC(=O)C[C@H](O)CC(C)CC[C@@H]1[C@@H]2C(=CC(C)CC2OC(=O)C(C)(C)CC)C=C[C@@H]1C
• InChI: InChI=1S/C30H51NO4/c1-8-10-15-31-27(33)19-24(32)17-20(3)11-14-25-22(5)12-13-23-16-21(4)18-26(28(23)25)35-29(34)30(6,7)9-2/h12-13,16,20-22,24-26,28,32H,8-11,14-15,17-19H2,1-7H3,(H,31,33)/t20?,21?,22-,24+,25-,26?,28-/m0/s1
• InChIKey: IHGQJBPLPXOIRQ-KXHRBYHASA-N
• XLogP: 6.21
• TPSA: 75.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.74
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(7S,8S,8aR)-8-[(5R)-7-(butylamino)-5-hydroxy-3-methyl-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate?

The IUPAC name of [(7S,8S,8aR)-8-[(5R)-7-(butylamino)-5-hydroxy-3-methyl-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate (CID 59916844) is [(7S,8S,8aR)-8-[(5R)-7-(butylamino)-5-hydroxy-3-methyl-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate.

What is the SMILES notation for [(7S,8S,8aR)-8-[(5R)-7-(butylamino)-5-hydroxy-3-methyl-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate?

The canonical SMILES for [(7S,8S,8aR)-8-[(5R)-7-(butylamino)-5-hydroxy-3-methyl-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate is CCCCNC(=O)C[C@H](O)CC(C)CC[C@@H]1[C@@H]2C(=CC(C)CC2OC(=O)C(C)(C)CC)C=C[C@@H]1C.

What is the InChIKey of [(7S,8S,8aR)-8-[(5R)-7-(butylamino)-5-hydroxy-3-methyl-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate?

The InChIKey is IHGQJBPLPXOIRQ-KXHRBYHASA-N. The full InChI is InChI=1S/C30H51NO4/c1-8-10-15-31-27(33)19-24(32)17-20(3)11-14-25-22(5)12-13-23-16-21(4)18-26(28(23)25)35-29(34)30(6,7)9-2/h12-13,16,20-22,24-26,28,32H,8-11,14-15,17-19H2,1-7H3,(H,31,33)/t20?,21?,22-,24+,25-,26?,28-/m0/s1.

What are the key properties of [(7S,8S,8aR)-8-[(5R)-7-(butylamino)-5-hydroxy-3-methyl-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate?

[(7S,8S,8aR)-8-[(5R)-7-(butylamino)-5-hydroxy-3-methyl-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate has a molecular weight of 489.74 g/mol, XLogP of 6.21, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(7S,8S,8aR)-8-[(5R)-7-(butylamino)-5-hydroxy-3-methyl-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 59916844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).