ethane;heptadecan-9-yl 7-hydroxy-8-[(2-hydroxy-9-methylhexadecyl)-(4-sulfanylbutyl)amino]octanoate

C48H99NO4S — CID 166078470

IUPACethane;heptadecan-9-yl 7-hydroxy-8-[(2-hydroxy-9-methylhexadecyl)-(4-sulfanylbutyl)amino]octanoate
SMILESCC.CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCC(O)CN(CCCCS)CC(O)CCCCCCC(C)CCCCCCC
InChIInChI=1S/C46H93NO4S.C2H6/c1-5-8-11-14-17-26-35-45(36-27-18-15-12-9-6-2)51-46(50)37-28-21-25-34-44(49)41-47(38-29-30-39-52)40-43(48)33-24-20-19-23-32-42(4)31-22-16-13-10-7-3;1-2/h42-45,48-49,52H,5-41H2,1-4H3;1-2H3
InChIKeyCNFMITYSINVFBE-UHFFFAOYSA-N
MW786.39 g/mol
LogP14.45
Rot. Bonds42

About ethane;heptadecan-9-yl 7-hydroxy-8-[(2-hydroxy-9-methylhexadecyl)-(4-sulfanylbutyl)amino]octanoate

ethane;heptadecan-9-yl 7-hydroxy-8-[(2-hydroxy-9-methylhexadecyl)-(4-sulfanylbutyl)amino]octanoate (PubChem CID 166078470) has the molecular formula C48H99NO4S and a molecular weight of 786.39 g/mol. Its IUPAC name is ethane;heptadecan-9-yl 7-hydroxy-8-[(2-hydroxy-9-methylhexadecyl)-(4-sulfanylbutyl)amino]octanoate.

Molecular Properties

Compound Nameethane;heptadecan-9-yl 7-hydroxy-8-[(2-hydroxy-9-methylhexadecyl)-(4-sulfanylbutyl)amino]octanoate
PubChem CID166078470
Molecular FormulaC48H99NO4S
Molecular Weight786.39 g/mol
Exact Mass785.73
IUPAC Nameethane;heptadecan-9-yl 7-hydroxy-8-[(2-hydroxy-9-methylhexadecyl)-(4-sulfanylbutyl)amino]octanoate
SMILESCC.CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCC(O)CN(CCCCS)CC(O)CCCCCCC(C)CCCCCCC
InChIInChI=1S/C46H93NO4S.C2H6/c1-5-8-11-14-17-26-35-45(36-27-18-15-12-9-6-2)51-46(50)37-28-21-25-34-44(49)41-47(38-29-30-39-52)40-43(48)33-24-20-19-23-32-42(4)31-22-16-13-10-7-3;1-2/h42-45,48-49,52H,5-41H2,1-4H3;1-2H3
InChIKeyCNFMITYSINVFBE-UHFFFAOYSA-N
XLogP14.45
TPSA70.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds42
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.39
LogP ≤ 514.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze ethane;heptadecan-9-yl 7-hydroxy-8-[(2-hydroxy-9-methylhexadecyl)-(4-sulfanylbutyl)amino]octanoate with MolForge

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Related Compounds

heptadecan-9-yl 7-hydroxy-8-[5-hydroxypentyl(tetradecyl)amino]octanoate
CID 171428752
heptadecan-9-yl 8-[6,10-dimethyloctadecyl(2-hydroxyethyl)amino]octanoate
CID 155782414
1-[2-hydroxyoctadecyl(4-sulfanylbutyl)amino]octadecan-2-ol
CID 162693436
dodecan-4-yl 8-[2,3-dihydroxypropyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 135329764
pentyl 8-[(8-heptadecan-9-yloxy-2-hydroxy-8-oxooctyl)-(3-hydroxypropyl)amino]-7-hydroxyoctanoate
CID 176869604
nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(4-hydroxybutyl)amino]-7-hydroxyoctanoate
CID 171428744
nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(3-hydroxypropyl)amino]-7-hydroxyoctanoate
CID 171428746
decan-4-yl 5-[(3-amino-2-hydroxypropyl)-[4-[(3-amino-2-hydroxypropyl)-(5-decan-4-yloxy-5-oxopentyl)amino]butyl]amino]pentanoate
CID 172572303
dodecan-4-yl 8-[2,3-dihydroxypropyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate;methane
CID 161476893
heptadecan-9-yl 7-[[3-[3-(dimethylamino)propyl-methylamino]-2-hydroxypropyl]-(6-oxo-6-undecoxyhexyl)amino]-6-hydroxyheptanoate
CID 170028147
ditridecan-7-yl 7-hydroxytridecanedioate
CID 166055317
nonadecan-8-yl 8-[2-(dimethylamino)ethyl-(8-nonadecan-8-yloxy-8-oxooctyl)amino]octanoate
CID 146630261

Frequently Asked Questions

What is the IUPAC name of ethane;heptadecan-9-yl 7-hydroxy-8-[(2-hydroxy-9-methylhexadecyl)-(4-sulfanylbutyl)amino]octanoate?
The IUPAC name of ethane;heptadecan-9-yl 7-hydroxy-8-[(2-hydroxy-9-methylhexadecyl)-(4-sulfanylbutyl)amino]octanoate (CID 166078470) is ethane;heptadecan-9-yl 7-hydroxy-8-[(2-hydroxy-9-methylhexadecyl)-(4-sulfanylbutyl)amino]octanoate.
What is the SMILES notation for ethane;heptadecan-9-yl 7-hydroxy-8-[(2-hydroxy-9-methylhexadecyl)-(4-sulfanylbutyl)amino]octanoate?
The canonical SMILES for ethane;heptadecan-9-yl 7-hydroxy-8-[(2-hydroxy-9-methylhexadecyl)-(4-sulfanylbutyl)amino]octanoate is CC.CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCC(O)CN(CCCCS)CC(O)CCCCCCC(C)CCCCCCC.
What is the InChIKey of ethane;heptadecan-9-yl 7-hydroxy-8-[(2-hydroxy-9-methylhexadecyl)-(4-sulfanylbutyl)amino]octanoate?
The InChIKey is CNFMITYSINVFBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H93NO4S.C2H6/c1-5-8-11-14-17-26-35-45(36-27-18-15-12-9-6-2)51-46(50)37-28-21-25-34-44(49)41-47(38-29-30-39-52)40-43(48)33-24-20-19-23-32-42(4)31-22-16-13-10-7-3;1-2/h42-45,48-49,52H,5-41H2,1-4H3;1-2H3.
What are the key properties of ethane;heptadecan-9-yl 7-hydroxy-8-[(2-hydroxy-9-methylhexadecyl)-(4-sulfanylbutyl)amino]octanoate?
ethane;heptadecan-9-yl 7-hydroxy-8-[(2-hydroxy-9-methylhexadecyl)-(4-sulfanylbutyl)amino]octanoate has a molecular weight of 786.39 g/mol, XLogP of 14.45, 42 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;heptadecan-9-yl 7-hydroxy-8-[(2-hydroxy-9-methylhexadecyl)-(4-sulfanylbutyl)amino]octanoate is sourced from PubChem (CID 166078470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).