[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S,18R)-18-bromo-5',7,9,13-tetramethyl-19-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate

C29H43BrO5 — CID 11497666

About [(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S,18R)-18-bromo-5',7,9,13-tetramethyl-19-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate

[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S,18R)-18-bromo-5',7,9,13-tetramethyl-19-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate (PubChem CID 11497666) has the molecular formula C29H43BrO5 and a molecular weight of 551.56 g/mol. Its IUPAC name is [(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S,18R)-18-bromo-5',7,9,13-tetramethyl-19-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate.

Molecular Properties

• Compound Name: [(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S,18R)-18-bromo-5',7,9,13-tetramethyl-19-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate
• PubChem CID: 11497666
• Molecular Formula: C29H43BrO5
• Molecular Weight: 551.56 g/mol
• Exact Mass: 550.23
• IUPAC Name: [(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S,18R)-18-bromo-5',7,9,13-tetramethyl-19-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate
• SMILES: CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]5[C@H](C[C@H]4[C@@H]3CC(=O)[C@@]2(Br)C1)O[C@]1(CC[C@@H](C)CO1)[C@H]5C
• InChI: InChI=1S/C29H43BrO5/c1-16-6-11-29(33-15-16)17(2)25-23(35-29)13-22-20-12-24(32)28(30)14-19(34-18(3)31)7-10-27(28,5)21(20)8-9-26(22,25)4/h16-17,19-23,25H,6-15H2,1-5H3/t16-,17+,19+,20-,21+,22+,23+,25+,26+,27-,28+,29-/m1/s1
• InChIKey: OKKSTESQCIOGTL-MLIPNZDHSA-N
• XLogP: 6.06
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.56
LogP ≤ 5	6.06
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 [(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S,18R)-18-bromo-5',7,9,13-tetramethyl-19-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate?

The IUPAC name of [(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S,18R)-18-bromo-5',7,9,13-tetramethyl-19-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate (CID 11497666) is [(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S,18R)-18-bromo-5',7,9,13-tetramethyl-19-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate.

What is the SMILES notation for [(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S,18R)-18-bromo-5',7,9,13-tetramethyl-19-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate?

The canonical SMILES for [(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S,18R)-18-bromo-5',7,9,13-tetramethyl-19-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate is CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]5[C@H](C[C@H]4[C@@H]3CC(=O)[C@@]2(Br)C1)O[C@]1(CC[C@@H](C)CO1)[C@H]5C.

What is the InChIKey of [(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S,18R)-18-bromo-5',7,9,13-tetramethyl-19-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate?

The InChIKey is OKKSTESQCIOGTL-MLIPNZDHSA-N. The full InChI is InChI=1S/C29H43BrO5/c1-16-6-11-29(33-15-16)17(2)25-23(35-29)13-22-20-12-24(32)28(30)14-19(34-18(3)31)7-10-27(28,5)21(20)8-9-26(22,25)4/h16-17,19-23,25H,6-15H2,1-5H3/t16-,17+,19+,20-,21+,22+,23+,25+,26+,27-,28+,29-/m1/s1.

What are the key properties of [(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S,18R)-18-bromo-5',7,9,13-tetramethyl-19-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate?

[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S,18R)-18-bromo-5',7,9,13-tetramethyl-19-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate has a molecular weight of 551.56 g/mol, XLogP of 6.06, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S,18R)-18-bromo-5',7,9,13-tetramethyl-19-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate is sourced from PubChem (CID 11497666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).