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

C28H43BrO5 — CID 169103262

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

methyl (5R)-5-[(1R,2S,5R,6R,9S,10S,12R,13R,15S)-15-acetyloxy-13-bromo-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-yl]hexanoate (PubChem CID 169103262) has the molecular formula C28H43BrO5 and a molecular weight of 539.55 g/mol. Its IUPAC name is methyl (5R)-5-[(1R,2S,5R,6R,9S,10S,12R,13R,15S)-15-acetyloxy-13-bromo-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-yl]hexanoate.

Molecular Properties

• Compound Name: methyl (5R)-5-[(1R,2S,5R,6R,9S,10S,12R,13R,15S)-15-acetyloxy-13-bromo-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-yl]hexanoate
• PubChem CID: 169103262
• Molecular Formula: C28H43BrO5
• Molecular Weight: 539.55 g/mol
• Exact Mass: 538.23
• IUPAC Name: methyl (5R)-5-[(1R,2S,5R,6R,9S,10S,12R,13R,15S)-15-acetyloxy-13-bromo-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-yl]hexanoate
• SMILES: COC(=O)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H]4OC[C@@]5(CC[C@H](OC(C)=O)C[C@]45Br)[C@H]3CC[C@]12C
• InChI: InChI=1S/C28H43BrO5/c1-17(6-5-7-25(31)32-4)21-8-9-22-20-14-24-28(29)15-19(34-18(2)30)10-13-27(28,16-33-24)23(20)11-12-26(21,22)3/h17,19-24H,5-16H2,1-4H3/t17-,19+,20+,21-,22+,23+,24-,26-,27+,28+/m1/s1
• InChIKey: XZYYWSFRDOQJDJ-LGTGLOTLSA-N
• XLogP: 6.06
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.55
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 methyl (5R)-5-[(1R,2S,5R,6R,9S,10S,12R,13R,15S)-15-acetyloxy-13-bromo-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-yl]hexanoate?

The IUPAC name of methyl (5R)-5-[(1R,2S,5R,6R,9S,10S,12R,13R,15S)-15-acetyloxy-13-bromo-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-yl]hexanoate (CID 169103262) is methyl (5R)-5-[(1R,2S,5R,6R,9S,10S,12R,13R,15S)-15-acetyloxy-13-bromo-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-yl]hexanoate.

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

The canonical SMILES for methyl (5R)-5-[(1R,2S,5R,6R,9S,10S,12R,13R,15S)-15-acetyloxy-13-bromo-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-yl]hexanoate is COC(=O)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H]4OC[C@@]5(CC[C@H](OC(C)=O)C[C@]45Br)[C@H]3CC[C@]12C.

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

The InChIKey is XZYYWSFRDOQJDJ-LGTGLOTLSA-N. The full InChI is InChI=1S/C28H43BrO5/c1-17(6-5-7-25(31)32-4)21-8-9-22-20-14-24-28(29)15-19(34-18(2)30)10-13-27(28,16-33-24)23(20)11-12-26(21,22)3/h17,19-24H,5-16H2,1-4H3/t17-,19+,20+,21-,22+,23+,24-,26-,27+,28+/m1/s1.

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

methyl (5R)-5-[(1R,2S,5R,6R,9S,10S,12R,13R,15S)-15-acetyloxy-13-bromo-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-yl]hexanoate has a molecular weight of 539.55 g/mol, XLogP of 6.06, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (5R)-5-[(1R,2S,5R,6R,9S,10S,12R,13R,15S)-15-acetyloxy-13-bromo-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadecan-6-yl]hexanoate is sourced from PubChem (CID 169103262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).