[(1S,2S,4S,5'R,6S,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] 2-(4-benzylpiperazin-1-yl)acetate

C40H58N2O4 — CID 46926810

About [(1S,2S,4S,5'R,6S,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] 2-(4-benzylpiperazin-1-yl)acetate

[(1S,2S,4S,5'R,6S,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] 2-(4-benzylpiperazin-1-yl)acetate (PubChem CID 46926810) has the molecular formula C40H58N2O4 and a molecular weight of 630.91 g/mol. Its IUPAC name is [(1S,2S,4S,5'R,6S,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] 2-(4-benzylpiperazin-1-yl)acetate.

Molecular Properties

• Compound Name: [(1S,2S,4S,5'R,6S,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] 2-(4-benzylpiperazin-1-yl)acetate
• PubChem CID: 46926810
• Molecular Formula: C40H58N2O4
• Molecular Weight: 630.91 g/mol
• Exact Mass: 630.44
• IUPAC Name: [(1S,2S,4S,5'R,6S,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] 2-(4-benzylpiperazin-1-yl)acetate
• SMILES: C[C@@H]1CC[C@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](OC(=O)CN6CCN(Cc7ccccc7)CC6)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
• InChI: InChI=1S/C40H58N2O4/c1-27-12-17-40(44-26-27)28(2)37-35(46-40)23-34-32-11-10-30-22-31(13-15-38(30,3)33(32)14-16-39(34,37)4)45-36(43)25-42-20-18-41(19-21-42)24-29-8-6-5-7-9-29/h5-10,27-28,31-35,37H,11-26H2,1-4H3/t27-,28+,31+,32-,33+,34+,35+,37+,38+,39+,40+/m1/s1
• InChIKey: VHPGHFXDPOLHSB-FXHQQHPYSA-N
• XLogP: 7.08
• TPSA: 51.24 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.91
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4S,5'R,6S,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] 2-(4-benzylpiperazin-1-yl)acetate?

The IUPAC name of [(1S,2S,4S,5'R,6S,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] 2-(4-benzylpiperazin-1-yl)acetate (CID 46926810) is [(1S,2S,4S,5'R,6S,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] 2-(4-benzylpiperazin-1-yl)acetate.

What is the SMILES notation for [(1S,2S,4S,5'R,6S,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] 2-(4-benzylpiperazin-1-yl)acetate?

The canonical SMILES for [(1S,2S,4S,5'R,6S,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] 2-(4-benzylpiperazin-1-yl)acetate is C[C@@H]1CC[C@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](OC(=O)CN6CCN(Cc7ccccc7)CC6)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C.

What is the InChIKey of [(1S,2S,4S,5'R,6S,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] 2-(4-benzylpiperazin-1-yl)acetate?

The InChIKey is VHPGHFXDPOLHSB-FXHQQHPYSA-N. The full InChI is InChI=1S/C40H58N2O4/c1-27-12-17-40(44-26-27)28(2)37-35(46-40)23-34-32-11-10-30-22-31(13-15-38(30,3)33(32)14-16-39(34,37)4)45-36(43)25-42-20-18-41(19-21-42)24-29-8-6-5-7-9-29/h5-10,27-28,31-35,37H,11-26H2,1-4H3/t27-,28+,31+,32-,33+,34+,35+,37+,38+,39+,40+/m1/s1.

What are the key properties of [(1S,2S,4S,5'R,6S,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] 2-(4-benzylpiperazin-1-yl)acetate?

[(1S,2S,4S,5'R,6S,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] 2-(4-benzylpiperazin-1-yl)acetate has a molecular weight of 630.91 g/mol, XLogP of 7.08, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,4S,5'R,6S,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] 2-(4-benzylpiperazin-1-yl)acetate is sourced from PubChem (CID 46926810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).