methyl (4S)-4-[(1S,3S,4R,5S,8R,9R,12R,14R,17R)-3-bromo-4,17-dimethyl-2-oxo-18-oxapentacyclo[12.3.1.01,9.04,8.012,17]octadecan-5-yl]pentanoate

C25H37BrO4 — CID 124900371

About methyl (4S)-4-[(1S,3S,4R,5S,8R,9R,12R,14R,17R)-3-bromo-4,17-dimethyl-2-oxo-18-oxapentacyclo[12.3.1.01,9.04,8.012,17]octadecan-5-yl]pentanoate

methyl (4S)-4-[(1S,3S,4R,5S,8R,9R,12R,14R,17R)-3-bromo-4,17-dimethyl-2-oxo-18-oxapentacyclo[12.3.1.01,9.04,8.012,17]octadecan-5-yl]pentanoate (PubChem CID 124900371) has the molecular formula C25H37BrO4 and a molecular weight of 481.47 g/mol. Its IUPAC name is methyl (4S)-4-[(1S,3S,4R,5S,8R,9R,12R,14R,17R)-3-bromo-4,17-dimethyl-2-oxo-18-oxapentacyclo[12.3.1.01,9.04,8.012,17]octadecan-5-yl]pentanoate.

Molecular Properties

• Compound Name: methyl (4S)-4-[(1S,3S,4R,5S,8R,9R,12R,14R,17R)-3-bromo-4,17-dimethyl-2-oxo-18-oxapentacyclo[12.3.1.01,9.04,8.012,17]octadecan-5-yl]pentanoate
• PubChem CID: 124900371
• Molecular Formula: C25H37BrO4
• Molecular Weight: 481.47 g/mol
• Exact Mass: 480.19
• IUPAC Name: methyl (4S)-4-[(1S,3S,4R,5S,8R,9R,12R,14R,17R)-3-bromo-4,17-dimethyl-2-oxo-18-oxapentacyclo[12.3.1.01,9.04,8.012,17]octadecan-5-yl]pentanoate
• SMILES: COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@@H]4C[C@H]5CC[C@@]4(C)[C@]3(O5)C(=O)[C@@H](Br)[C@@]21C
• InChI: InChI=1S/C25H37BrO4/c1-14(5-10-20(27)29-4)17-8-9-18-19-7-6-15-13-16-11-12-23(15,2)25(19,30-16)22(28)21(26)24(17,18)3/h14-19,21H,5-13H2,1-4H3/t14-,15+,16+,17-,18+,19+,21+,23+,24+,25+/m0/s1
• InChIKey: XDHSPKUJYNEBHS-DNANMEJWSA-N
• XLogP: 5.31
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.47
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-[(1S,3S,4R,5S,8R,9R,12R,14R,17R)-3-bromo-4,17-dimethyl-2-oxo-18-oxapentacyclo[12.3.1.01,9.04,8.012,17]octadecan-5-yl]pentanoate?

The IUPAC name of methyl (4S)-4-[(1S,3S,4R,5S,8R,9R,12R,14R,17R)-3-bromo-4,17-dimethyl-2-oxo-18-oxapentacyclo[12.3.1.01,9.04,8.012,17]octadecan-5-yl]pentanoate (CID 124900371) is methyl (4S)-4-[(1S,3S,4R,5S,8R,9R,12R,14R,17R)-3-bromo-4,17-dimethyl-2-oxo-18-oxapentacyclo[12.3.1.01,9.04,8.012,17]octadecan-5-yl]pentanoate.

What is the SMILES notation for methyl (4S)-4-[(1S,3S,4R,5S,8R,9R,12R,14R,17R)-3-bromo-4,17-dimethyl-2-oxo-18-oxapentacyclo[12.3.1.01,9.04,8.012,17]octadecan-5-yl]pentanoate?

The canonical SMILES for methyl (4S)-4-[(1S,3S,4R,5S,8R,9R,12R,14R,17R)-3-bromo-4,17-dimethyl-2-oxo-18-oxapentacyclo[12.3.1.01,9.04,8.012,17]octadecan-5-yl]pentanoate is COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@@H]4C[C@H]5CC[C@@]4(C)[C@]3(O5)C(=O)[C@@H](Br)[C@@]21C.

What is the InChIKey of methyl (4S)-4-[(1S,3S,4R,5S,8R,9R,12R,14R,17R)-3-bromo-4,17-dimethyl-2-oxo-18-oxapentacyclo[12.3.1.01,9.04,8.012,17]octadecan-5-yl]pentanoate?

The InChIKey is XDHSPKUJYNEBHS-DNANMEJWSA-N. The full InChI is InChI=1S/C25H37BrO4/c1-14(5-10-20(27)29-4)17-8-9-18-19-7-6-15-13-16-11-12-23(15,2)25(19,30-16)22(28)21(26)24(17,18)3/h14-19,21H,5-13H2,1-4H3/t14-,15+,16+,17-,18+,19+,21+,23+,24+,25+/m0/s1.

What are the key properties of methyl (4S)-4-[(1S,3S,4R,5S,8R,9R,12R,14R,17R)-3-bromo-4,17-dimethyl-2-oxo-18-oxapentacyclo[12.3.1.01,9.04,8.012,17]octadecan-5-yl]pentanoate?

methyl (4S)-4-[(1S,3S,4R,5S,8R,9R,12R,14R,17R)-3-bromo-4,17-dimethyl-2-oxo-18-oxapentacyclo[12.3.1.01,9.04,8.012,17]octadecan-5-yl]pentanoate has a molecular weight of 481.47 g/mol, XLogP of 5.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4S)-4-[(1S,3S,4R,5S,8R,9R,12R,14R,17R)-3-bromo-4,17-dimethyl-2-oxo-18-oxapentacyclo[12.3.1.01,9.04,8.012,17]octadecan-5-yl]pentanoate is sourced from PubChem (CID 124900371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).