[(1S,4R,6R,7S,11S,12S,13R,16S,20R)-4-ethenyl-4,6,9,9,13,18,18,20-octamethyl-2-oxo-5,8,10,17,19-pentaoxapentacyclo[10.7.1.01,6.07,11.016,20]icosan-13-yl]methyl acetate

C28H42O8 — CID 14380937

About [(1S,4R,6R,7S,11S,12S,13R,16S,20R)-4-ethenyl-4,6,9,9,13,18,18,20-octamethyl-2-oxo-5,8,10,17,19-pentaoxapentacyclo[10.7.1.01,6.07,11.016,20]icosan-13-yl]methyl acetate

[(1S,4R,6R,7S,11S,12S,13R,16S,20R)-4-ethenyl-4,6,9,9,13,18,18,20-octamethyl-2-oxo-5,8,10,17,19-pentaoxapentacyclo[10.7.1.01,6.07,11.016,20]icosan-13-yl]methyl acetate (PubChem CID 14380937) has the molecular formula C28H42O8 and a molecular weight of 506.64 g/mol. Its IUPAC name is [(1S,4R,6R,7S,11S,12S,13R,16S,20R)-4-ethenyl-4,6,9,9,13,18,18,20-octamethyl-2-oxo-5,8,10,17,19-pentaoxapentacyclo[10.7.1.01,6.07,11.016,20]icosan-13-yl]methyl acetate.

Molecular Properties

• Compound Name: [(1S,4R,6R,7S,11S,12S,13R,16S,20R)-4-ethenyl-4,6,9,9,13,18,18,20-octamethyl-2-oxo-5,8,10,17,19-pentaoxapentacyclo[10.7.1.01,6.07,11.016,20]icosan-13-yl]methyl acetate
• PubChem CID: 14380937
• Molecular Formula: C28H42O8
• Molecular Weight: 506.64 g/mol
• Exact Mass: 506.29
• IUPAC Name: [(1S,4R,6R,7S,11S,12S,13R,16S,20R)-4-ethenyl-4,6,9,9,13,18,18,20-octamethyl-2-oxo-5,8,10,17,19-pentaoxapentacyclo[10.7.1.01,6.07,11.016,20]icosan-13-yl]methyl acetate
• SMILES: C=C[C@@]1(C)CC(=O)[C@@]23OC(C)(C)O[C@H]4CC[C@@](C)(COC(C)=O)[C@H]([C@@H]5OC(C)(C)O[C@@H]5[C@@]2(C)O1)[C@]43C
• InChI: InChI=1S/C28H42O8/c1-11-25(8)14-17(30)28-26(9)18(32-23(5,6)35-28)12-13-24(7,15-31-16(2)29)20(26)19-21(27(28,10)36-25)34-22(3,4)33-19/h11,18-21H,1,12-15H2,2-10H3/t18-,19-,20-,21-,24-,25-,26-,27+,28-/m0/s1
• InChIKey: SOMCJYYSTOQEKQ-VWMIHVGZSA-N
• XLogP: 4.09
• TPSA: 89.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.64
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,6R,7S,11S,12S,13R,16S,20R)-4-ethenyl-4,6,9,9,13,18,18,20-octamethyl-2-oxo-5,8,10,17,19-pentaoxapentacyclo[10.7.1.01,6.07,11.016,20]icosan-13-yl]methyl acetate?

The IUPAC name of [(1S,4R,6R,7S,11S,12S,13R,16S,20R)-4-ethenyl-4,6,9,9,13,18,18,20-octamethyl-2-oxo-5,8,10,17,19-pentaoxapentacyclo[10.7.1.01,6.07,11.016,20]icosan-13-yl]methyl acetate (CID 14380937) is [(1S,4R,6R,7S,11S,12S,13R,16S,20R)-4-ethenyl-4,6,9,9,13,18,18,20-octamethyl-2-oxo-5,8,10,17,19-pentaoxapentacyclo[10.7.1.01,6.07,11.016,20]icosan-13-yl]methyl acetate.

What is the SMILES notation for [(1S,4R,6R,7S,11S,12S,13R,16S,20R)-4-ethenyl-4,6,9,9,13,18,18,20-octamethyl-2-oxo-5,8,10,17,19-pentaoxapentacyclo[10.7.1.01,6.07,11.016,20]icosan-13-yl]methyl acetate?

The canonical SMILES for [(1S,4R,6R,7S,11S,12S,13R,16S,20R)-4-ethenyl-4,6,9,9,13,18,18,20-octamethyl-2-oxo-5,8,10,17,19-pentaoxapentacyclo[10.7.1.01,6.07,11.016,20]icosan-13-yl]methyl acetate is C=C[C@@]1(C)CC(=O)[C@@]23OC(C)(C)O[C@H]4CC[C@@](C)(COC(C)=O)[C@H]([C@@H]5OC(C)(C)O[C@@H]5[C@@]2(C)O1)[C@]43C.

What is the InChIKey of [(1S,4R,6R,7S,11S,12S,13R,16S,20R)-4-ethenyl-4,6,9,9,13,18,18,20-octamethyl-2-oxo-5,8,10,17,19-pentaoxapentacyclo[10.7.1.01,6.07,11.016,20]icosan-13-yl]methyl acetate?

The InChIKey is SOMCJYYSTOQEKQ-VWMIHVGZSA-N. The full InChI is InChI=1S/C28H42O8/c1-11-25(8)14-17(30)28-26(9)18(32-23(5,6)35-28)12-13-24(7,15-31-16(2)29)20(26)19-21(27(28,10)36-25)34-22(3,4)33-19/h11,18-21H,1,12-15H2,2-10H3/t18-,19-,20-,21-,24-,25-,26-,27+,28-/m0/s1.

What are the key properties of [(1S,4R,6R,7S,11S,12S,13R,16S,20R)-4-ethenyl-4,6,9,9,13,18,18,20-octamethyl-2-oxo-5,8,10,17,19-pentaoxapentacyclo[10.7.1.01,6.07,11.016,20]icosan-13-yl]methyl acetate?

[(1S,4R,6R,7S,11S,12S,13R,16S,20R)-4-ethenyl-4,6,9,9,13,18,18,20-octamethyl-2-oxo-5,8,10,17,19-pentaoxapentacyclo[10.7.1.01,6.07,11.016,20]icosan-13-yl]methyl acetate has a molecular weight of 506.64 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,6R,7S,11S,12S,13R,16S,20R)-4-ethenyl-4,6,9,9,13,18,18,20-octamethyl-2-oxo-5,8,10,17,19-pentaoxapentacyclo[10.7.1.01,6.07,11.016,20]icosan-13-yl]methyl acetate is sourced from PubChem (CID 14380937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).