[(6S)-7-[(3-butyl-2-hydroxyheptyl)-(4-hydroxybutyl)amino]-6-hydroxy-2-(octanoyloxymethyl)heptyl] octanoate

C39H77NO7 — CID 171428804

IUPAC[(6S)-7-[(3-butyl-2-hydroxyheptyl)-(4-hydroxybutyl)amino]-6-hydroxy-2-(octanoyloxymethyl)heptyl] octanoate
SMILESCCCCCCCC(=O)OCC(CCC[C@H](O)CN(CCCCO)CC(O)C(CCCC)CCCC)COC(=O)CCCCCCC
InChIInChI=1S/C39H77NO7/c1-5-9-13-15-17-26-38(44)46-32-34(33-47-39(45)27-18-16-14-10-6-2)22-21-25-36(42)30-40(28-19-20-29-41)31-37(43)35(23-11-7-3)24-12-8-4/h34-37,41-43H,5-33H2,1-4H3/t36-,37?/m0/s1
InChIKeyYVSRXELADZTFSH-NWDJCJOJSA-N
MW672.04 g/mol
LogP8.37
Rot. Bonds35

About [(6S)-7-[(3-butyl-2-hydroxyheptyl)-(4-hydroxybutyl)amino]-6-hydroxy-2-(octanoyloxymethyl)heptyl] octanoate

[(6S)-7-[(3-butyl-2-hydroxyheptyl)-(4-hydroxybutyl)amino]-6-hydroxy-2-(octanoyloxymethyl)heptyl] octanoate (PubChem CID 171428804) has the molecular formula C39H77NO7 and a molecular weight of 672.04 g/mol. Its IUPAC name is [(6S)-7-[(3-butyl-2-hydroxyheptyl)-(4-hydroxybutyl)amino]-6-hydroxy-2-(octanoyloxymethyl)heptyl] octanoate.

Molecular Properties

Compound Name[(6S)-7-[(3-butyl-2-hydroxyheptyl)-(4-hydroxybutyl)amino]-6-hydroxy-2-(octanoyloxymethyl)heptyl] octanoate
PubChem CID171428804
Molecular FormulaC39H77NO7
Molecular Weight672.04 g/mol
Exact Mass671.57
IUPAC Name[(6S)-7-[(3-butyl-2-hydroxyheptyl)-(4-hydroxybutyl)amino]-6-hydroxy-2-(octanoyloxymethyl)heptyl] octanoate
SMILESCCCCCCCC(=O)OCC(CCC[C@H](O)CN(CCCCO)CC(O)C(CCCC)CCCC)COC(=O)CCCCCCC
InChIInChI=1S/C39H77NO7/c1-5-9-13-15-17-26-38(44)46-32-34(33-47-39(45)27-18-16-14-10-6-2)22-21-25-36(42)30-40(28-19-20-29-41)31-37(43)35(23-11-7-3)24-12-8-4/h34-37,41-43H,5-33H2,1-4H3/t36-,37?/m0/s1
InChIKeyYVSRXELADZTFSH-NWDJCJOJSA-N
XLogP8.37
TPSA116.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds35
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.04
LogP ≤ 58.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(6S)-7-[(3-butyl-2-hydroxyheptyl)-(4-hydroxybutyl)amino]-6-hydroxy-2-(octanoyloxymethyl)heptyl] octanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

heptadecan-9-yl 8-[2-hydroxyethyl-[(2S)-2-[5-[(1S)-1-hydroxy-2-[5-hydroxypentyl-[7-octanoyloxy-6-(octanoyloxymethyl)heptyl]amino]ethyl]nonoxy]tetradecyl]amino]octanoate
CID 172580376
2-octyldecyl 7-[[6-(2-hexyldodecoxy)-6-oxohexyl]-(4-hydroxybutyl)amino]heptanoate
CID 170023131
2-hexyldecyl 10-[decyl(4-hydroxybutyl)amino]decanoate
CID 163299444
2-hexyldecyl 8-[[8-[(2S)-2-hexyldecoxy]-8-oxooctyl]-(4-hydroxybutyl)amino]octanoate
CID 170079830
3-pentyldecyl 6-hydroxy-7-[5-hydroxypentyl-[7-oxo-7-(3-pentyldecoxy)heptyl]amino]heptanoate
CID 171564266
3-hexylnonyl 8-[3-hydroxypropyl(2-hydroxytetradecyl)amino]octanoate
CID 171564238
2-hexyldecyl 6-[2-hydroxybutyl(propyl)amino]hexanoate
CID 171074049
ethyl 5-[[5-(2-hexyldecoxy)-5-oxopentyl]-(4-hydroxybutyl)amino]pentanoate
CID 177063054
2-decyltetradecyl 5-[(3-amino-2-hydroxypropyl)-[4-[(3-amino-2-hydroxypropyl)-[5-(2-decyltetradecoxy)-5-oxopentyl]amino]butyl]amino]pentanoate
CID 172572388
4-butyldecyl formate;4-butyldecyl 7-[2-hydroxyheptyl(5-hydroxypentyl)amino]heptanoate
CID 171564291
2-hexyldecyl 6-[[6-(2-hexyldecoxy)-6-oxohexyl]-(2-hydroxyethyl)amino]hexanoate
CID 122666789
2-hexyldecyl 6-[(3-dodecoxy-2-hydroxypropyl)-(2-hydroxyethyl)amino]hexanoate
CID 168858065

Frequently Asked Questions

What is the IUPAC name of [(6S)-7-[(3-butyl-2-hydroxyheptyl)-(4-hydroxybutyl)amino]-6-hydroxy-2-(octanoyloxymethyl)heptyl] octanoate?
The IUPAC name of [(6S)-7-[(3-butyl-2-hydroxyheptyl)-(4-hydroxybutyl)amino]-6-hydroxy-2-(octanoyloxymethyl)heptyl] octanoate (CID 171428804) is [(6S)-7-[(3-butyl-2-hydroxyheptyl)-(4-hydroxybutyl)amino]-6-hydroxy-2-(octanoyloxymethyl)heptyl] octanoate.
What is the SMILES notation for [(6S)-7-[(3-butyl-2-hydroxyheptyl)-(4-hydroxybutyl)amino]-6-hydroxy-2-(octanoyloxymethyl)heptyl] octanoate?
The canonical SMILES for [(6S)-7-[(3-butyl-2-hydroxyheptyl)-(4-hydroxybutyl)amino]-6-hydroxy-2-(octanoyloxymethyl)heptyl] octanoate is CCCCCCCC(=O)OCC(CCC[C@H](O)CN(CCCCO)CC(O)C(CCCC)CCCC)COC(=O)CCCCCCC.
What is the InChIKey of [(6S)-7-[(3-butyl-2-hydroxyheptyl)-(4-hydroxybutyl)amino]-6-hydroxy-2-(octanoyloxymethyl)heptyl] octanoate?
The InChIKey is YVSRXELADZTFSH-NWDJCJOJSA-N. The full InChI is InChI=1S/C39H77NO7/c1-5-9-13-15-17-26-38(44)46-32-34(33-47-39(45)27-18-16-14-10-6-2)22-21-25-36(42)30-40(28-19-20-29-41)31-37(43)35(23-11-7-3)24-12-8-4/h34-37,41-43H,5-33H2,1-4H3/t36-,37?/m0/s1.
What are the key properties of [(6S)-7-[(3-butyl-2-hydroxyheptyl)-(4-hydroxybutyl)amino]-6-hydroxy-2-(octanoyloxymethyl)heptyl] octanoate?
[(6S)-7-[(3-butyl-2-hydroxyheptyl)-(4-hydroxybutyl)amino]-6-hydroxy-2-(octanoyloxymethyl)heptyl] octanoate has a molecular weight of 672.04 g/mol, XLogP of 8.37, 35 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S)-7-[(3-butyl-2-hydroxyheptyl)-(4-hydroxybutyl)amino]-6-hydroxy-2-(octanoyloxymethyl)heptyl] octanoate is sourced from PubChem (CID 171428804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).