8-O-heptadecan-9-yl 1-O-[2-[(8-heptadecan-9-yloxy-8-oxooctanoyl)oxymethyl]-3-[3-(4-methylpiperazin-1-yl)propoxycarbonyloxy]propyl] octanedioate

C63H118N2O11 — CID 162764437

IUPAC8-O-heptadecan-9-yl 1-O-[2-[(8-heptadecan-9-yloxy-8-oxooctanoyl)oxymethyl]-3-[3-(4-methylpiperazin-1-yl)propoxycarbonyloxy]propyl] octanedioate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCC(=O)OCC(COC(=O)CCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)COC(=O)OCCCN1CCN(C)CC1
InChIInChI=1S/C63H118N2O11/c1-6-10-14-18-22-30-39-57(40-31-23-19-15-11-7-2)75-61(68)45-36-28-26-34-43-59(66)72-53-56(55-74-63(70)71-52-38-47-65-50-48-64(5)49-51-65)54-73-60(67)44-35-27-29-37-46-62(69)76-58(41-32-24-20-16-12-8-3)42-33-25-21-17-13-9-4/h56-58H,6-55H2,1-5H3
InChIKeyYQQMBVJZESURSL-UHFFFAOYSA-N
MW1079.64 g/mol
LogP15.99
Rot. Bonds54

About 8-O-heptadecan-9-yl 1-O-[2-[(8-heptadecan-9-yloxy-8-oxooctanoyl)oxymethyl]-3-[3-(4-methylpiperazin-1-yl)propoxycarbonyloxy]propyl] octanedioate

8-O-heptadecan-9-yl 1-O-[2-[(8-heptadecan-9-yloxy-8-oxooctanoyl)oxymethyl]-3-[3-(4-methylpiperazin-1-yl)propoxycarbonyloxy]propyl] octanedioate (PubChem CID 162764437) has the molecular formula C63H118N2O11 and a molecular weight of 1079.64 g/mol. Its IUPAC name is 8-O-heptadecan-9-yl 1-O-[2-[(8-heptadecan-9-yloxy-8-oxooctanoyl)oxymethyl]-3-[3-(4-methylpiperazin-1-yl)propoxycarbonyloxy]propyl] octanedioate.

Molecular Properties

Compound Name8-O-heptadecan-9-yl 1-O-[2-[(8-heptadecan-9-yloxy-8-oxooctanoyl)oxymethyl]-3-[3-(4-methylpiperazin-1-yl)propoxycarbonyloxy]propyl] octanedioate
PubChem CID162764437
Molecular FormulaC63H118N2O11
Molecular Weight1079.64 g/mol
Exact Mass1078.87
IUPAC Name8-O-heptadecan-9-yl 1-O-[2-[(8-heptadecan-9-yloxy-8-oxooctanoyl)oxymethyl]-3-[3-(4-methylpiperazin-1-yl)propoxycarbonyloxy]propyl] octanedioate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCC(=O)OCC(COC(=O)CCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)COC(=O)OCCCN1CCN(C)CC1
InChIInChI=1S/C63H118N2O11/c1-6-10-14-18-22-30-39-57(40-31-23-19-15-11-7-2)75-61(68)45-36-28-26-34-43-59(66)72-53-56(55-74-63(70)71-52-38-47-65-50-48-64(5)49-51-65)54-73-60(67)44-35-27-29-37-46-62(69)76-58(41-32-24-20-16-12-8-3)42-33-25-21-17-13-9-4/h56-58H,6-55H2,1-5H3
InChIKeyYQQMBVJZESURSL-UHFFFAOYSA-N
XLogP15.99
TPSA147.21 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds54
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001079.64
LogP ≤ 515.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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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Related Compounds

8-O-heptadecan-9-yl 1-O-[2-[(8-heptadecan-9-yloxy-8-oxooctanoyl)oxymethyl]-3-(3-pyrrolidin-1-ylpropoxycarbonyloxy)propyl] octanedioate
CID 162764275
[10-[4-(4-methylpiperazin-1-yl)butanoyloxy]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate
CID 118403652
pentyl 8-[2-(4-methylpiperazin-1-yl)ethyl-(8-oxo-8-tetradecan-7-yloxyoctyl)amino]octanoate
CID 167418965
1-O-[2-[2-[2-(dimethylamino)ethyl-methylamino]ethoxycarbonyloxymethyl]-3-(8-heptadecan-9-yloxy-8-oxooctanoyl)oxypropyl] 8-O-heptadecan-9-yl octanedioate
CID 162764304
1-O-[2-[(7-decoxy-7-oxoheptanoyl)oxymethyl]-3-[2-[2-(dimethylamino)ethyl-methylamino]ethoxycarbonyloxy]propyl] 8-O-heptadecan-9-yl octanedioate
CID 162764459
2-hexyldecyl 12-octadecanoyloxyoctadecanoate
CID 21119042
5-O-heptadecan-9-yl 1-O-[2-[[(Z)-octadec-9-enoxy]carbonyloxymethyl]butyl] pentanedioate
CID 177257204
2-octyldodecyl 5-[2-(4-methylpiperazin-1-yl)ethyl-[5-(2-octyldodecoxy)-5-oxopentyl]amino]pentanoate
CID 164814001
12-(10-dodecanoyloxyoctadecanoyloxy)dodecyl 9-dodecanoyloxyoctadecanoate
CID 166582240
hexadecyl octanoate;icosan-9-yl hexadecanoate
CID 175770529
6,26-dipentylhentriacontan-16-yl 4-pyrrolidin-1-ylbutanoate
CID 144641665
[2-[[2-(1-adamantyl)acetyl]oxymethyl]-3-(3-pyrrolidin-1-ylpropoxycarbonyloxy)propyl] tetradecanoate
CID 155324051

Frequently Asked Questions

What is the IUPAC name of 8-O-heptadecan-9-yl 1-O-[2-[(8-heptadecan-9-yloxy-8-oxooctanoyl)oxymethyl]-3-[3-(4-methylpiperazin-1-yl)propoxycarbonyloxy]propyl] octanedioate?
The IUPAC name of 8-O-heptadecan-9-yl 1-O-[2-[(8-heptadecan-9-yloxy-8-oxooctanoyl)oxymethyl]-3-[3-(4-methylpiperazin-1-yl)propoxycarbonyloxy]propyl] octanedioate (CID 162764437) is 8-O-heptadecan-9-yl 1-O-[2-[(8-heptadecan-9-yloxy-8-oxooctanoyl)oxymethyl]-3-[3-(4-methylpiperazin-1-yl)propoxycarbonyloxy]propyl] octanedioate.
What is the SMILES notation for 8-O-heptadecan-9-yl 1-O-[2-[(8-heptadecan-9-yloxy-8-oxooctanoyl)oxymethyl]-3-[3-(4-methylpiperazin-1-yl)propoxycarbonyloxy]propyl] octanedioate?
The canonical SMILES for 8-O-heptadecan-9-yl 1-O-[2-[(8-heptadecan-9-yloxy-8-oxooctanoyl)oxymethyl]-3-[3-(4-methylpiperazin-1-yl)propoxycarbonyloxy]propyl] octanedioate is CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCC(=O)OCC(COC(=O)CCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)COC(=O)OCCCN1CCN(C)CC1.
What is the InChIKey of 8-O-heptadecan-9-yl 1-O-[2-[(8-heptadecan-9-yloxy-8-oxooctanoyl)oxymethyl]-3-[3-(4-methylpiperazin-1-yl)propoxycarbonyloxy]propyl] octanedioate?
The InChIKey is YQQMBVJZESURSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H118N2O11/c1-6-10-14-18-22-30-39-57(40-31-23-19-15-11-7-2)75-61(68)45-36-28-26-34-43-59(66)72-53-56(55-74-63(70)71-52-38-47-65-50-48-64(5)49-51-65)54-73-60(67)44-35-27-29-37-46-62(69)76-58(41-32-24-20-16-12-8-3)42-33-25-21-17-13-9-4/h56-58H,6-55H2,1-5H3.
What are the key properties of 8-O-heptadecan-9-yl 1-O-[2-[(8-heptadecan-9-yloxy-8-oxooctanoyl)oxymethyl]-3-[3-(4-methylpiperazin-1-yl)propoxycarbonyloxy]propyl] octanedioate?
8-O-heptadecan-9-yl 1-O-[2-[(8-heptadecan-9-yloxy-8-oxooctanoyl)oxymethyl]-3-[3-(4-methylpiperazin-1-yl)propoxycarbonyloxy]propyl] octanedioate has a molecular weight of 1079.64 g/mol, XLogP of 15.99, 54 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 8-O-heptadecan-9-yl 1-O-[2-[(8-heptadecan-9-yloxy-8-oxooctanoyl)oxymethyl]-3-[3-(4-methylpiperazin-1-yl)propoxycarbonyloxy]propyl] octanedioate is sourced from PubChem (CID 162764437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).