[(1R,2R,5S,9R,10S,12S,13S,16R)-16-(dimethylamino)-7,13-dimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-10-yl] 4-methylpent-3-enoate

C29H46N2O2 — CID 162827602

About [(1R,2R,5S,9R,10S,12S,13S,16R)-16-(dimethylamino)-7,13-dimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-10-yl] 4-methylpent-3-enoate

[(1R,2R,5S,9R,10S,12S,13S,16R)-16-(dimethylamino)-7,13-dimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-10-yl] 4-methylpent-3-enoate (PubChem CID 162827602) has the molecular formula C29H46N2O2 and a molecular weight of 454.70 g/mol. Its IUPAC name is [(1R,2R,5S,9R,10S,12S,13S,16R)-16-(dimethylamino)-7,13-dimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-10-yl] 4-methylpent-3-enoate.

Molecular Properties

• Compound Name: [(1R,2R,5S,9R,10S,12S,13S,16R)-16-(dimethylamino)-7,13-dimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-10-yl] 4-methylpent-3-enoate
• PubChem CID: 162827602
• Molecular Formula: C29H46N2O2
• Molecular Weight: 454.70 g/mol
• Exact Mass: 454.36
• IUPAC Name: [(1R,2R,5S,9R,10S,12S,13S,16R)-16-(dimethylamino)-7,13-dimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-10-yl] 4-methylpent-3-enoate
• SMILES: CC(C)=CCC(=O)O[C@H]1C[C@H]2[C@@H](CC=C3C[C@H](N(C)C)CC[C@]32C)[C@H]2CC[C@@H]3CN(C)C[C@@]312
• InChI: InChI=1S/C29H46N2O2/c1-19(2)7-12-27(32)33-26-16-25-23(24-11-9-21-17-31(6)18-29(21,24)26)10-8-20-15-22(30(4)5)13-14-28(20,25)3/h7-8,21-26H,9-18H2,1-6H3/t21-,22-,23+,24-,25+,26+,28-,29+/m1/s1
• InChIKey: GZIHCSJHMIRZCP-MORKDXKRSA-N
• XLogP: 5.30
• TPSA: 32.78 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.70
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,5S,9R,10S,12S,13S,16R)-16-(dimethylamino)-7,13-dimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-10-yl] 4-methylpent-3-enoate?

The IUPAC name of [(1R,2R,5S,9R,10S,12S,13S,16R)-16-(dimethylamino)-7,13-dimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-10-yl] 4-methylpent-3-enoate (CID 162827602) is [(1R,2R,5S,9R,10S,12S,13S,16R)-16-(dimethylamino)-7,13-dimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-10-yl] 4-methylpent-3-enoate.

What is the SMILES notation for [(1R,2R,5S,9R,10S,12S,13S,16R)-16-(dimethylamino)-7,13-dimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-10-yl] 4-methylpent-3-enoate?

The canonical SMILES for [(1R,2R,5S,9R,10S,12S,13S,16R)-16-(dimethylamino)-7,13-dimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-10-yl] 4-methylpent-3-enoate is CC(C)=CCC(=O)O[C@H]1C[C@H]2[C@@H](CC=C3C[C@H](N(C)C)CC[C@]32C)[C@H]2CC[C@@H]3CN(C)C[C@@]312.

What is the InChIKey of [(1R,2R,5S,9R,10S,12S,13S,16R)-16-(dimethylamino)-7,13-dimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-10-yl] 4-methylpent-3-enoate?

The InChIKey is GZIHCSJHMIRZCP-MORKDXKRSA-N. The full InChI is InChI=1S/C29H46N2O2/c1-19(2)7-12-27(32)33-26-16-25-23(24-11-9-21-17-31(6)18-29(21,24)26)10-8-20-15-22(30(4)5)13-14-28(20,25)3/h7-8,21-26H,9-18H2,1-6H3/t21-,22-,23+,24-,25+,26+,28-,29+/m1/s1.

What are the key properties of [(1R,2R,5S,9R,10S,12S,13S,16R)-16-(dimethylamino)-7,13-dimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-10-yl] 4-methylpent-3-enoate?

[(1R,2R,5S,9R,10S,12S,13S,16R)-16-(dimethylamino)-7,13-dimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-10-yl] 4-methylpent-3-enoate has a molecular weight of 454.70 g/mol, XLogP of 5.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,5S,9R,10S,12S,13S,16R)-16-(dimethylamino)-7,13-dimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-10-yl] 4-methylpent-3-enoate is sourced from PubChem (CID 162827602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).