(2S,9S)-9-hydroxy-2-[(1R)-1-hydroxy-3-[(1R,2S)-1-hydroxy-2-(pyrrolo[3,2-f]indol-2-ylmethyl)cyclopentyl]propyl]hexadecanoic acid

C35H52N2O5 — CID 162924482

About (2S,9S)-9-hydroxy-2-[(1R)-1-hydroxy-3-[(1R,2S)-1-hydroxy-2-(pyrrolo[3,2-f]indol-2-ylmethyl)cyclopentyl]propyl]hexadecanoic acid

(2S,9S)-9-hydroxy-2-[(1R)-1-hydroxy-3-[(1R,2S)-1-hydroxy-2-(pyrrolo[3,2-f]indol-2-ylmethyl)cyclopentyl]propyl]hexadecanoic acid (PubChem CID 162924482) has the molecular formula C35H52N2O5 and a molecular weight of 580.81 g/mol. Its IUPAC name is (2S,9S)-9-hydroxy-2-[(1R)-1-hydroxy-3-[(1R,2S)-1-hydroxy-2-(pyrrolo[3,2-f]indol-2-ylmethyl)cyclopentyl]propyl]hexadecanoic acid.

Molecular Properties

• Compound Name: (2S,9S)-9-hydroxy-2-[(1R)-1-hydroxy-3-[(1R,2S)-1-hydroxy-2-(pyrrolo[3,2-f]indol-2-ylmethyl)cyclopentyl]propyl]hexadecanoic acid
• PubChem CID: 162924482
• Molecular Formula: C35H52N2O5
• Molecular Weight: 580.81 g/mol
• Exact Mass: 580.39
• IUPAC Name: (2S,9S)-9-hydroxy-2-[(1R)-1-hydroxy-3-[(1R,2S)-1-hydroxy-2-(pyrrolo[3,2-f]indol-2-ylmethyl)cyclopentyl]propyl]hexadecanoic acid
• SMILES: CCCCCCC[C@H](O)CCCCCC[C@H](C(=O)O)[C@H](O)CC[C@]1(O)CCC[C@H]1CC1=Nc2cc3c(cc2=C1)C=CN=3
• InChI: InChI=1S/C35H52N2O5/c1-2-3-4-5-8-13-29(38)14-9-6-7-10-15-30(34(40)41)33(39)16-19-35(42)18-11-12-27(35)23-28-22-26-21-25-17-20-36-31(25)24-32(26)37-28/h17,20-22,24,27,29-30,33,38-39,42H,2-16,18-19,23H2,1H3,(H,40,41)/t27-,29-,30-,33+,35+/m0/s1
• InChIKey: OSRQPURTEAIJPO-ZKHWPMMASA-N
• XLogP: 5.98
• TPSA: 122.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 20
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.81
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,9S)-9-hydroxy-2-[(1R)-1-hydroxy-3-[(1R,2S)-1-hydroxy-2-(pyrrolo[3,2-f]indol-2-ylmethyl)cyclopentyl]propyl]hexadecanoic acid?

The IUPAC name of (2S,9S)-9-hydroxy-2-[(1R)-1-hydroxy-3-[(1R,2S)-1-hydroxy-2-(pyrrolo[3,2-f]indol-2-ylmethyl)cyclopentyl]propyl]hexadecanoic acid (CID 162924482) is (2S,9S)-9-hydroxy-2-[(1R)-1-hydroxy-3-[(1R,2S)-1-hydroxy-2-(pyrrolo[3,2-f]indol-2-ylmethyl)cyclopentyl]propyl]hexadecanoic acid.

What is the SMILES notation for (2S,9S)-9-hydroxy-2-[(1R)-1-hydroxy-3-[(1R,2S)-1-hydroxy-2-(pyrrolo[3,2-f]indol-2-ylmethyl)cyclopentyl]propyl]hexadecanoic acid?

The canonical SMILES for (2S,9S)-9-hydroxy-2-[(1R)-1-hydroxy-3-[(1R,2S)-1-hydroxy-2-(pyrrolo[3,2-f]indol-2-ylmethyl)cyclopentyl]propyl]hexadecanoic acid is CCCCCCC[C@H](O)CCCCCC[C@H](C(=O)O)[C@H](O)CC[C@]1(O)CCC[C@H]1CC1=Nc2cc3c(cc2=C1)C=CN=3.

What is the InChIKey of (2S,9S)-9-hydroxy-2-[(1R)-1-hydroxy-3-[(1R,2S)-1-hydroxy-2-(pyrrolo[3,2-f]indol-2-ylmethyl)cyclopentyl]propyl]hexadecanoic acid?

The InChIKey is OSRQPURTEAIJPO-ZKHWPMMASA-N. The full InChI is InChI=1S/C35H52N2O5/c1-2-3-4-5-8-13-29(38)14-9-6-7-10-15-30(34(40)41)33(39)16-19-35(42)18-11-12-27(35)23-28-22-26-21-25-17-20-36-31(25)24-32(26)37-28/h17,20-22,24,27,29-30,33,38-39,42H,2-16,18-19,23H2,1H3,(H,40,41)/t27-,29-,30-,33+,35+/m0/s1.

What are the key properties of (2S,9S)-9-hydroxy-2-[(1R)-1-hydroxy-3-[(1R,2S)-1-hydroxy-2-(pyrrolo[3,2-f]indol-2-ylmethyl)cyclopentyl]propyl]hexadecanoic acid?

(2S,9S)-9-hydroxy-2-[(1R)-1-hydroxy-3-[(1R,2S)-1-hydroxy-2-(pyrrolo[3,2-f]indol-2-ylmethyl)cyclopentyl]propyl]hexadecanoic acid has a molecular weight of 580.81 g/mol, XLogP of 5.98, 20 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,9S)-9-hydroxy-2-[(1R)-1-hydroxy-3-[(1R,2S)-1-hydroxy-2-(pyrrolo[3,2-f]indol-2-ylmethyl)cyclopentyl]propyl]hexadecanoic acid is sourced from PubChem (CID 162924482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).