[(1R,2S,5S,6S,9S,10S,12R,13R,15S)-6-[(1R)-1-acetyloxyethyl]-13-bromo-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-15-yl] acetate

C25H37BrO5 — CID 12020359

About [(1R,2S,5S,6S,9S,10S,12R,13R,15S)-6-[(1R)-1-acetyloxyethyl]-13-bromo-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-15-yl] acetate

[(1R,2S,5S,6S,9S,10S,12R,13R,15S)-6-[(1R)-1-acetyloxyethyl]-13-bromo-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-15-yl] acetate (PubChem CID 12020359) has the molecular formula C25H37BrO5 and a molecular weight of 497.47 g/mol. Its IUPAC name is [(1R,2S,5S,6S,9S,10S,12R,13R,15S)-6-[(1R)-1-acetyloxyethyl]-13-bromo-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-15-yl] acetate.

Molecular Properties

• Compound Name: [(1R,2S,5S,6S,9S,10S,12R,13R,15S)-6-[(1R)-1-acetyloxyethyl]-13-bromo-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-15-yl] acetate
• PubChem CID: 12020359
• Molecular Formula: C25H37BrO5
• Molecular Weight: 497.47 g/mol
• Exact Mass: 496.18
• IUPAC Name: [(1R,2S,5S,6S,9S,10S,12R,13R,15S)-6-[(1R)-1-acetyloxyethyl]-13-bromo-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-15-yl] acetate
• SMILES: CC(=O)O[C@H]1CC[C@]23CO[C@H](C[C@H]4[C@@H]5CC[C@H]([C@@H](C)OC(C)=O)[C@@]5(C)CC[C@@H]42)[C@@]3(Br)C1
• InChI: InChI=1S/C25H37BrO5/c1-14(30-15(2)27)19-5-6-20-18-11-22-25(26)12-17(31-16(3)28)7-10-24(25,13-29-22)21(18)8-9-23(19,20)4/h14,17-22H,5-13H2,1-4H3/t14-,17+,18+,19-,20+,21+,22-,23-,24+,25+/m1/s1
• InChIKey: YAMWFWAEIDGPRR-DOPZYHKDSA-N
• XLogP: 5.03
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.47
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5S,6S,9S,10S,12R,13R,15S)-6-[(1R)-1-acetyloxyethyl]-13-bromo-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-15-yl] acetate?

The IUPAC name of [(1R,2S,5S,6S,9S,10S,12R,13R,15S)-6-[(1R)-1-acetyloxyethyl]-13-bromo-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-15-yl] acetate (CID 12020359) is [(1R,2S,5S,6S,9S,10S,12R,13R,15S)-6-[(1R)-1-acetyloxyethyl]-13-bromo-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-15-yl] acetate.

What is the SMILES notation for [(1R,2S,5S,6S,9S,10S,12R,13R,15S)-6-[(1R)-1-acetyloxyethyl]-13-bromo-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-15-yl] acetate?

The canonical SMILES for [(1R,2S,5S,6S,9S,10S,12R,13R,15S)-6-[(1R)-1-acetyloxyethyl]-13-bromo-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-15-yl] acetate is CC(=O)O[C@H]1CC[C@]23CO[C@H](C[C@H]4[C@@H]5CC[C@H]([C@@H](C)OC(C)=O)[C@@]5(C)CC[C@@H]42)[C@@]3(Br)C1.

What is the InChIKey of [(1R,2S,5S,6S,9S,10S,12R,13R,15S)-6-[(1R)-1-acetyloxyethyl]-13-bromo-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-15-yl] acetate?

The InChIKey is YAMWFWAEIDGPRR-DOPZYHKDSA-N. The full InChI is InChI=1S/C25H37BrO5/c1-14(30-15(2)27)19-5-6-20-18-11-22-25(26)12-17(31-16(3)28)7-10-24(25,13-29-22)21(18)8-9-23(19,20)4/h14,17-22H,5-13H2,1-4H3/t14-,17+,18+,19-,20+,21+,22-,23-,24+,25+/m1/s1.

What are the key properties of [(1R,2S,5S,6S,9S,10S,12R,13R,15S)-6-[(1R)-1-acetyloxyethyl]-13-bromo-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-15-yl] acetate?

[(1R,2S,5S,6S,9S,10S,12R,13R,15S)-6-[(1R)-1-acetyloxyethyl]-13-bromo-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-15-yl] acetate has a molecular weight of 497.47 g/mol, XLogP of 5.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,5S,6S,9S,10S,12R,13R,15S)-6-[(1R)-1-acetyloxyethyl]-13-bromo-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-15-yl] acetate is sourced from PubChem (CID 12020359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).