(2R)-2-[(1R)-1-hydroxy-18-[(1R,2S)-2-[(17S,18S)-17-methoxy-18-methylhexatriacontyl]cyclopropyl]octadecyl]pentacosanoic acid

C84H166O4 — CID 102574738

About (2R)-2-[(1R)-1-hydroxy-18-[(1R,2S)-2-[(17S,18S)-17-methoxy-18-methylhexatriacontyl]cyclopropyl]octadecyl]pentacosanoic acid

(2R)-2-[(1R)-1-hydroxy-18-[(1R,2S)-2-[(17S,18S)-17-methoxy-18-methylhexatriacontyl]cyclopropyl]octadecyl]pentacosanoic acid (PubChem CID 102574738) has the molecular formula C84H166O4 and a molecular weight of 1240.25 g/mol. Its IUPAC name is (2R)-2-[(1R)-1-hydroxy-18-[(1R,2S)-2-[(17S,18S)-17-methoxy-18-methylhexatriacontyl]cyclopropyl]octadecyl]pentacosanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[(1R)-1-hydroxy-18-[(1R,2S)-2-[(17S,18S)-17-methoxy-18-methylhexatriacontyl]cyclopropyl]octadecyl]pentacosanoic acid
• PubChem CID: 102574738
• Molecular Formula: C84H166O4
• Molecular Weight: 1240.25 g/mol
• Exact Mass: 1239.28
• IUPAC Name: (2R)-2-[(1R)-1-hydroxy-18-[(1R,2S)-2-[(17S,18S)-17-methoxy-18-methylhexatriacontyl]cyclopropyl]octadecyl]pentacosanoic acid
• SMILES: CCCCCCCCCCCCCCCCCCCCCCC[C@@H](C(=O)O)[C@H](O)CCCCCCCCCCCCCCCCC[C@@H]1C[C@@H]1CCCCCCCCCCCCCCCC[C@H](OC)[C@@H](C)CCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C84H166O4/c1-5-7-9-11-13-15-17-19-21-23-24-25-26-27-31-38-44-50-56-62-68-74-81(84(86)87)82(85)75-69-63-57-51-45-39-32-28-30-36-42-48-54-60-66-72-79-77-80(79)73-67-61-55-49-43-37-33-34-40-46-52-58-64-70-76-83(88-4)78(3)71-65-59-53-47-41-35-29-22-20-18-16-14-12-10-8-6-2/h78-83,85H,5-77H2,1-4H3,(H,86,87)/t78-,79+,80-,81+,82+,83-/m0/s1
• InChIKey: IQFIHFIVOJSNDU-CFOLGRSASA-N
• XLogP: 29.46
• TPSA: 66.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 78
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1240.25
LogP ≤ 5	29.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1R)-1-hydroxy-18-[(1R,2S)-2-[(17S,18S)-17-methoxy-18-methylhexatriacontyl]cyclopropyl]octadecyl]pentacosanoic acid?

The IUPAC name of (2R)-2-[(1R)-1-hydroxy-18-[(1R,2S)-2-[(17S,18S)-17-methoxy-18-methylhexatriacontyl]cyclopropyl]octadecyl]pentacosanoic acid (CID 102574738) is (2R)-2-[(1R)-1-hydroxy-18-[(1R,2S)-2-[(17S,18S)-17-methoxy-18-methylhexatriacontyl]cyclopropyl]octadecyl]pentacosanoic acid.

What is the SMILES notation for (2R)-2-[(1R)-1-hydroxy-18-[(1R,2S)-2-[(17S,18S)-17-methoxy-18-methylhexatriacontyl]cyclopropyl]octadecyl]pentacosanoic acid?

The canonical SMILES for (2R)-2-[(1R)-1-hydroxy-18-[(1R,2S)-2-[(17S,18S)-17-methoxy-18-methylhexatriacontyl]cyclopropyl]octadecyl]pentacosanoic acid is CCCCCCCCCCCCCCCCCCCCCCC[C@@H](C(=O)O)[C@H](O)CCCCCCCCCCCCCCCCC[C@@H]1C[C@@H]1CCCCCCCCCCCCCCCC[C@H](OC)[C@@H](C)CCCCCCCCCCCCCCCCCC.

What is the InChIKey of (2R)-2-[(1R)-1-hydroxy-18-[(1R,2S)-2-[(17S,18S)-17-methoxy-18-methylhexatriacontyl]cyclopropyl]octadecyl]pentacosanoic acid?

The InChIKey is IQFIHFIVOJSNDU-CFOLGRSASA-N. The full InChI is InChI=1S/C84H166O4/c1-5-7-9-11-13-15-17-19-21-23-24-25-26-27-31-38-44-50-56-62-68-74-81(84(86)87)82(85)75-69-63-57-51-45-39-32-28-30-36-42-48-54-60-66-72-79-77-80(79)73-67-61-55-49-43-37-33-34-40-46-52-58-64-70-76-83(88-4)78(3)71-65-59-53-47-41-35-29-22-20-18-16-14-12-10-8-6-2/h78-83,85H,5-77H2,1-4H3,(H,86,87)/t78-,79+,80-,81+,82+,83-/m0/s1.

What are the key properties of (2R)-2-[(1R)-1-hydroxy-18-[(1R,2S)-2-[(17S,18S)-17-methoxy-18-methylhexatriacontyl]cyclopropyl]octadecyl]pentacosanoic acid?

(2R)-2-[(1R)-1-hydroxy-18-[(1R,2S)-2-[(17S,18S)-17-methoxy-18-methylhexatriacontyl]cyclopropyl]octadecyl]pentacosanoic acid has a molecular weight of 1240.25 g/mol, XLogP of 29.46, 78 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(1R)-1-hydroxy-18-[(1R,2S)-2-[(17S,18S)-17-methoxy-18-methylhexatriacontyl]cyclopropyl]octadecyl]pentacosanoic acid is sourced from PubChem (CID 102574738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).