[(1S,3S,4R)-4-[(7aS)-7a-methyl-1-methylidene-4-(2-pyrrolidin-1-ylethyl)-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-acetyloxy-4-methylcyclohexyl] acetate

C28H45NO4 — CID 147607440

About [(1S,3S,4R)-4-[(7aS)-7a-methyl-1-methylidene-4-(2-pyrrolidin-1-ylethyl)-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-acetyloxy-4-methylcyclohexyl] acetate

[(1S,3S,4R)-4-[(7aS)-7a-methyl-1-methylidene-4-(2-pyrrolidin-1-ylethyl)-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-acetyloxy-4-methylcyclohexyl] acetate (PubChem CID 147607440) has the molecular formula C28H45NO4 and a molecular weight of 459.67 g/mol. Its IUPAC name is [(1S,3S,4R)-4-[(7aS)-7a-methyl-1-methylidene-4-(2-pyrrolidin-1-ylethyl)-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-acetyloxy-4-methylcyclohexyl] acetate.

Molecular Properties

• Compound Name: [(1S,3S,4R)-4-[(7aS)-7a-methyl-1-methylidene-4-(2-pyrrolidin-1-ylethyl)-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-acetyloxy-4-methylcyclohexyl] acetate
• PubChem CID: 147607440
• Molecular Formula: C28H45NO4
• Molecular Weight: 459.67 g/mol
• Exact Mass: 459.33
• IUPAC Name: [(1S,3S,4R)-4-[(7aS)-7a-methyl-1-methylidene-4-(2-pyrrolidin-1-ylethyl)-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-acetyloxy-4-methylcyclohexyl] acetate
• SMILES: C=C1CCC2C(CCN3CCCC3)C([C@@]3(C)CC[C@H](OC(C)=O)C[C@@H]3OC(C)=O)CC[C@]12C
• InChI: InChI=1S/C28H45NO4/c1-19-8-9-24-23(12-17-29-15-6-7-16-29)25(11-14-27(19,24)4)28(5)13-10-22(32-20(2)30)18-26(28)33-21(3)31/h22-26H,1,6-18H2,2-5H3/t22-,23?,24?,25?,26-,27+,28+/m0/s1
• InChIKey: GBIKJGJQOFHITC-MZZCCCJQSA-N
• XLogP: 5.52
• TPSA: 55.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.67
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,3S,4R)-4-[(7aS)-7a-methyl-1-methylidene-4-(2-pyrrolidin-1-ylethyl)-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-acetyloxy-4-methylcyclohexyl] acetate?

The IUPAC name of [(1S,3S,4R)-4-[(7aS)-7a-methyl-1-methylidene-4-(2-pyrrolidin-1-ylethyl)-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-acetyloxy-4-methylcyclohexyl] acetate (CID 147607440) is [(1S,3S,4R)-4-[(7aS)-7a-methyl-1-methylidene-4-(2-pyrrolidin-1-ylethyl)-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-acetyloxy-4-methylcyclohexyl] acetate.

What is the SMILES notation for [(1S,3S,4R)-4-[(7aS)-7a-methyl-1-methylidene-4-(2-pyrrolidin-1-ylethyl)-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-acetyloxy-4-methylcyclohexyl] acetate?

The canonical SMILES for [(1S,3S,4R)-4-[(7aS)-7a-methyl-1-methylidene-4-(2-pyrrolidin-1-ylethyl)-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-acetyloxy-4-methylcyclohexyl] acetate is C=C1CCC2C(CCN3CCCC3)C([C@@]3(C)CC[C@H](OC(C)=O)C[C@@H]3OC(C)=O)CC[C@]12C.

What is the InChIKey of [(1S,3S,4R)-4-[(7aS)-7a-methyl-1-methylidene-4-(2-pyrrolidin-1-ylethyl)-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-acetyloxy-4-methylcyclohexyl] acetate?

The InChIKey is GBIKJGJQOFHITC-MZZCCCJQSA-N. The full InChI is InChI=1S/C28H45NO4/c1-19-8-9-24-23(12-17-29-15-6-7-16-29)25(11-14-27(19,24)4)28(5)13-10-22(32-20(2)30)18-26(28)33-21(3)31/h22-26H,1,6-18H2,2-5H3/t22-,23?,24?,25?,26-,27+,28+/m0/s1.

What are the key properties of [(1S,3S,4R)-4-[(7aS)-7a-methyl-1-methylidene-4-(2-pyrrolidin-1-ylethyl)-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-acetyloxy-4-methylcyclohexyl] acetate?

[(1S,3S,4R)-4-[(7aS)-7a-methyl-1-methylidene-4-(2-pyrrolidin-1-ylethyl)-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-acetyloxy-4-methylcyclohexyl] acetate has a molecular weight of 459.67 g/mol, XLogP of 5.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3S,4R)-4-[(7aS)-7a-methyl-1-methylidene-4-(2-pyrrolidin-1-ylethyl)-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-acetyloxy-4-methylcyclohexyl] acetate is sourced from PubChem (CID 147607440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).