3-pentyloctyl 2-[3-[3-[2-(3-hydroxypropylamino)ethoxy]-3-oxopropyl]-5-[3-oxo-3-(3-pentyloctoxy)propyl]-1-adamantyl]propanoate

C50H91NO7 — CID 177137522

IUPAC3-pentyloctyl 2-[3-[3-[2-(3-hydroxypropylamino)ethoxy]-3-oxopropyl]-5-[3-oxo-3-(3-pentyloctoxy)propyl]-1-adamantyl]propanoate
SMILESCCCCCC(CCCCC)CCOC(=O)CCC12CC3CC(CCC(=O)OCCNCCCO)(C1)CC(C(C)C(=O)OCCC(CCCCC)CCCCC)(C3)C2
InChIInChI=1S/C50H91NO7/c1-6-10-14-19-42(20-15-11-7-2)25-32-56-45(53)23-27-48-35-44-36-49(38-48,28-24-46(54)57-34-30-51-29-18-31-52)40-50(37-44,39-48)41(5)47(55)58-33-26-43(21-16-12-8-3)22-17-13-9-4/h41-44,51-52H,6-40H2,1-5H3
InChIKeyKUWUTSHEFZHKAH-UHFFFAOYSA-N
MW818.28 g/mol
LogP12.08
Rot. Bonds36

About 3-pentyloctyl 2-[3-[3-[2-(3-hydroxypropylamino)ethoxy]-3-oxopropyl]-5-[3-oxo-3-(3-pentyloctoxy)propyl]-1-adamantyl]propanoate

3-pentyloctyl 2-[3-[3-[2-(3-hydroxypropylamino)ethoxy]-3-oxopropyl]-5-[3-oxo-3-(3-pentyloctoxy)propyl]-1-adamantyl]propanoate (PubChem CID 177137522) has the molecular formula C50H91NO7 and a molecular weight of 818.28 g/mol. Its IUPAC name is 3-pentyloctyl 2-[3-[3-[2-(3-hydroxypropylamino)ethoxy]-3-oxopropyl]-5-[3-oxo-3-(3-pentyloctoxy)propyl]-1-adamantyl]propanoate.

Molecular Properties

Compound Name3-pentyloctyl 2-[3-[3-[2-(3-hydroxypropylamino)ethoxy]-3-oxopropyl]-5-[3-oxo-3-(3-pentyloctoxy)propyl]-1-adamantyl]propanoate
PubChem CID177137522
Molecular FormulaC50H91NO7
Molecular Weight818.28 g/mol
Exact Mass817.68
IUPAC Name3-pentyloctyl 2-[3-[3-[2-(3-hydroxypropylamino)ethoxy]-3-oxopropyl]-5-[3-oxo-3-(3-pentyloctoxy)propyl]-1-adamantyl]propanoate
SMILESCCCCCC(CCCCC)CCOC(=O)CCC12CC3CC(CCC(=O)OCCNCCCO)(C1)CC(C(C)C(=O)OCCC(CCCCC)CCCCC)(C3)C2
InChIInChI=1S/C50H91NO7/c1-6-10-14-19-42(20-15-11-7-2)25-32-56-45(53)23-27-48-35-44-36-49(38-48,28-24-46(54)57-34-30-51-29-18-31-52)40-50(37-44,39-48)41(5)47(55)58-33-26-43(21-16-12-8-3)22-17-13-9-4/h41-44,51-52H,6-40H2,1-5H3
InChIKeyKUWUTSHEFZHKAH-UHFFFAOYSA-N
XLogP12.08
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds36
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.28
LogP ≤ 512.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-pentyloctyl 2-[3-[3-[2-(3-hydroxypropylamino)ethoxy]-3-oxopropyl]-5-[3-oxo-3-(3-pentyloctoxy)propyl]-1-adamantyl]propanoate?
The IUPAC name of 3-pentyloctyl 2-[3-[3-[2-(3-hydroxypropylamino)ethoxy]-3-oxopropyl]-5-[3-oxo-3-(3-pentyloctoxy)propyl]-1-adamantyl]propanoate (CID 177137522) is 3-pentyloctyl 2-[3-[3-[2-(3-hydroxypropylamino)ethoxy]-3-oxopropyl]-5-[3-oxo-3-(3-pentyloctoxy)propyl]-1-adamantyl]propanoate.
What is the SMILES notation for 3-pentyloctyl 2-[3-[3-[2-(3-hydroxypropylamino)ethoxy]-3-oxopropyl]-5-[3-oxo-3-(3-pentyloctoxy)propyl]-1-adamantyl]propanoate?
The canonical SMILES for 3-pentyloctyl 2-[3-[3-[2-(3-hydroxypropylamino)ethoxy]-3-oxopropyl]-5-[3-oxo-3-(3-pentyloctoxy)propyl]-1-adamantyl]propanoate is CCCCCC(CCCCC)CCOC(=O)CCC12CC3CC(CCC(=O)OCCNCCCO)(C1)CC(C(C)C(=O)OCCC(CCCCC)CCCCC)(C3)C2.
What is the InChIKey of 3-pentyloctyl 2-[3-[3-[2-(3-hydroxypropylamino)ethoxy]-3-oxopropyl]-5-[3-oxo-3-(3-pentyloctoxy)propyl]-1-adamantyl]propanoate?
The InChIKey is KUWUTSHEFZHKAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H91NO7/c1-6-10-14-19-42(20-15-11-7-2)25-32-56-45(53)23-27-48-35-44-36-49(38-48,28-24-46(54)57-34-30-51-29-18-31-52)40-50(37-44,39-48)41(5)47(55)58-33-26-43(21-16-12-8-3)22-17-13-9-4/h41-44,51-52H,6-40H2,1-5H3.
What are the key properties of 3-pentyloctyl 2-[3-[3-[2-(3-hydroxypropylamino)ethoxy]-3-oxopropyl]-5-[3-oxo-3-(3-pentyloctoxy)propyl]-1-adamantyl]propanoate?
3-pentyloctyl 2-[3-[3-[2-(3-hydroxypropylamino)ethoxy]-3-oxopropyl]-5-[3-oxo-3-(3-pentyloctoxy)propyl]-1-adamantyl]propanoate has a molecular weight of 818.28 g/mol, XLogP of 12.08, 36 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentyloctyl 2-[3-[3-[2-(3-hydroxypropylamino)ethoxy]-3-oxopropyl]-5-[3-oxo-3-(3-pentyloctoxy)propyl]-1-adamantyl]propanoate is sourced from PubChem (CID 177137522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).