7-O-[2-[[2-(1-adamantyl)acetyl]oxymethyl]-2-[[7-[(Z)-non-3-enoxy]-7-oxoheptanoyl]oxymethyl]-3-(2-pyrrolidin-1-ylethylcarbamoyloxy)propyl] 1-O-[(Z)-non-3-enyl] heptanedioate

C56H92N2O12 — CID 168955681

IUPAC7-O-[2-[[2-(1-adamantyl)acetyl]oxymethyl]-2-[[7-[(Z)-non-3-enoxy]-7-oxoheptanoyl]oxymethyl]-3-(2-pyrrolidin-1-ylethylcarbamoyloxy)propyl] 1-O-[(Z)-non-3-enyl] heptanedioate
SMILESCCCCC/C=C\CCOC(=O)CCCCCC(=O)OCC(COC(=O)CCCCCC(=O)OCC/C=C\CCCCC)(COC(=O)CC12CC3CC(CC(C3)C1)C2)COC(=O)NCCN1CCCC1
InChIInChI=1S/C56H92N2O12/c1-3-5-7-9-11-13-23-33-65-49(59)25-17-15-19-27-51(61)67-42-56(45-70-54(64)57-29-32-58-30-21-22-31-58,44-69-53(63)41-55-38-46-35-47(39-55)37-48(36-46)40-55)43-68-52(62)28-20-16-18-26-50(60)66-34-24-14-12-10-8-6-4-2/h11-14,46-48H,3-10,15-45H2,1-2H3,(H,57,64)/b13-11-,14-12-
InChIKeySENSSYQXFUKCJL-XSYHWHKQSA-N
MW985.35 g/mol
LogP11.07
Rot. Bonds39

About 7-O-[2-[[2-(1-adamantyl)acetyl]oxymethyl]-2-[[7-[(Z)-non-3-enoxy]-7-oxoheptanoyl]oxymethyl]-3-(2-pyrrolidin-1-ylethylcarbamoyloxy)propyl] 1-O-[(Z)-non-3-enyl] heptanedioate

7-O-[2-[[2-(1-adamantyl)acetyl]oxymethyl]-2-[[7-[(Z)-non-3-enoxy]-7-oxoheptanoyl]oxymethyl]-3-(2-pyrrolidin-1-ylethylcarbamoyloxy)propyl] 1-O-[(Z)-non-3-enyl] heptanedioate (PubChem CID 168955681) has the molecular formula C56H92N2O12 and a molecular weight of 985.35 g/mol. Its IUPAC name is 7-O-[2-[[2-(1-adamantyl)acetyl]oxymethyl]-2-[[7-[(Z)-non-3-enoxy]-7-oxoheptanoyl]oxymethyl]-3-(2-pyrrolidin-1-ylethylcarbamoyloxy)propyl] 1-O-[(Z)-non-3-enyl] heptanedioate.

Molecular Properties

Compound Name7-O-[2-[[2-(1-adamantyl)acetyl]oxymethyl]-2-[[7-[(Z)-non-3-enoxy]-7-oxoheptanoyl]oxymethyl]-3-(2-pyrrolidin-1-ylethylcarbamoyloxy)propyl] 1-O-[(Z)-non-3-enyl] heptanedioate
PubChem CID168955681
Molecular FormulaC56H92N2O12
Molecular Weight985.35 g/mol
Exact Mass984.67
IUPAC Name7-O-[2-[[2-(1-adamantyl)acetyl]oxymethyl]-2-[[7-[(Z)-non-3-enoxy]-7-oxoheptanoyl]oxymethyl]-3-(2-pyrrolidin-1-ylethylcarbamoyloxy)propyl] 1-O-[(Z)-non-3-enyl] heptanedioate
SMILESCCCCC/C=C\CCOC(=O)CCCCCC(=O)OCC(COC(=O)CCCCCC(=O)OCC/C=C\CCCCC)(COC(=O)CC12CC3CC(CC(C3)C1)C2)COC(=O)NCCN1CCCC1
InChIInChI=1S/C56H92N2O12/c1-3-5-7-9-11-13-23-33-65-49(59)25-17-15-19-27-51(61)67-42-56(45-70-54(64)57-29-32-58-30-21-22-31-58,44-69-53(63)41-55-38-46-35-47(39-55)37-48(36-46)40-55)43-68-52(62)28-20-16-18-26-50(60)66-34-24-14-12-10-8-6-4-2/h11-14,46-48H,3-10,15-45H2,1-2H3,(H,57,64)/b13-11-,14-12-
InChIKeySENSSYQXFUKCJL-XSYHWHKQSA-N
XLogP11.07
TPSA173.07 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds39
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500985.35
LogP ≤ 511.07
H-Bond Donors ≤ 51
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 7-O-[2-[[2-(1-adamantyl)acetyl]oxymethyl]-2-[[7-[(Z)-non-3-enoxy]-7-oxoheptanoyl]oxymethyl]-3-(2-pyrrolidin-1-ylethylcarbamoyloxy)propyl] 1-O-[(Z)-non-3-enyl] heptanedioate with MolForge

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Related Compounds

7-O-[2-[(7-nonoxy-7-oxoheptanoyl)oxymethyl]-2-(2-pyrrolidin-1-ylethylcarbamoyloxymethyl)-3-[2-(7-tricyclo[3.3.1.11,3]decanyl)acetyl]oxypropyl] 1-O-nonyl heptanedioate
CID 168955694
[2,2-bis[[(Z)-octadec-9-enoyl]oxymethyl]-3-(3-pyrrolidin-1-ylpropanoyloxy)propyl] (Z)-octadec-9-enoate
CID 172639517
6-O-[2-[[[(5S)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-hydroxymethoxy]methyl]-2-[[6-[(Z)-non-3-enoxy]-6-oxohexanoyl]oxymethyl]-3-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxy]propyl] 1-O-[(Z)-non-3-enyl] hexanedioate
CID 172621268
[3-octadec-9-enoyloxy-2-(2-pyrrolidin-1-ylethylcarbamoyloxy)propyl] octadec-9-enoate
CID 54293768
2-piperidin-1-ylethyl (Z)-octadec-9-enoate
CID 90811222
[2-[[2-(1-adamantyl)acetyl]oxymethyl]-3-(3-pyrrolidin-1-ylpropoxycarbonyloxy)propyl] tetradecanoate
CID 155324051
[2-(3-morpholin-4-ylpropanoyloxymethyl)-3-[(Z)-octadec-9-enoyl]oxy-2-[[(Z)-octadec-9-enoyl]oxymethyl]propyl] (Z)-octadec-9-enoate
CID 170917033
[2-octadec-9-enoyloxy-3-(2-pyrrolidin-1-ylethylcarbamothioyloxy)propyl] octadec-9-enoate
CID 54204164
[2-(5-morpholin-4-ylpentanoyloxymethyl)-3-[(Z)-tetradec-9-enoyl]oxy-2-[[(Z)-tetradec-9-enoyl]oxymethyl]propyl] (Z)-tetradec-9-enoate
CID 172948371
[3-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-5-(2-pyrrolidin-1-ylethylcarbamoyloxymethyl)phenyl]methyl (9Z,12Z)-octadeca-9,12-dienoate
CID 164591316
[2-[2-(azetidin-1-yl)ethylcarbamoyloxymethyl]-3-(4,4-dioctoxybutanoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 170917994
[2-[[2-(1-adamantyl)acetyl]oxymethyl]-3-[5-(dimethylamino)pentanoyloxy]propyl] (10Z,13Z)-nonadeca-10,13-dienoate
CID 176584161

Frequently Asked Questions

What is the IUPAC name of 7-O-[2-[[2-(1-adamantyl)acetyl]oxymethyl]-2-[[7-[(Z)-non-3-enoxy]-7-oxoheptanoyl]oxymethyl]-3-(2-pyrrolidin-1-ylethylcarbamoyloxy)propyl] 1-O-[(Z)-non-3-enyl] heptanedioate?
The IUPAC name of 7-O-[2-[[2-(1-adamantyl)acetyl]oxymethyl]-2-[[7-[(Z)-non-3-enoxy]-7-oxoheptanoyl]oxymethyl]-3-(2-pyrrolidin-1-ylethylcarbamoyloxy)propyl] 1-O-[(Z)-non-3-enyl] heptanedioate (CID 168955681) is 7-O-[2-[[2-(1-adamantyl)acetyl]oxymethyl]-2-[[7-[(Z)-non-3-enoxy]-7-oxoheptanoyl]oxymethyl]-3-(2-pyrrolidin-1-ylethylcarbamoyloxy)propyl] 1-O-[(Z)-non-3-enyl] heptanedioate.
What is the SMILES notation for 7-O-[2-[[2-(1-adamantyl)acetyl]oxymethyl]-2-[[7-[(Z)-non-3-enoxy]-7-oxoheptanoyl]oxymethyl]-3-(2-pyrrolidin-1-ylethylcarbamoyloxy)propyl] 1-O-[(Z)-non-3-enyl] heptanedioate?
The canonical SMILES for 7-O-[2-[[2-(1-adamantyl)acetyl]oxymethyl]-2-[[7-[(Z)-non-3-enoxy]-7-oxoheptanoyl]oxymethyl]-3-(2-pyrrolidin-1-ylethylcarbamoyloxy)propyl] 1-O-[(Z)-non-3-enyl] heptanedioate is CCCCC/C=C\CCOC(=O)CCCCCC(=O)OCC(COC(=O)CCCCCC(=O)OCC/C=C\CCCCC)(COC(=O)CC12CC3CC(CC(C3)C1)C2)COC(=O)NCCN1CCCC1.
What is the InChIKey of 7-O-[2-[[2-(1-adamantyl)acetyl]oxymethyl]-2-[[7-[(Z)-non-3-enoxy]-7-oxoheptanoyl]oxymethyl]-3-(2-pyrrolidin-1-ylethylcarbamoyloxy)propyl] 1-O-[(Z)-non-3-enyl] heptanedioate?
The InChIKey is SENSSYQXFUKCJL-XSYHWHKQSA-N. The full InChI is InChI=1S/C56H92N2O12/c1-3-5-7-9-11-13-23-33-65-49(59)25-17-15-19-27-51(61)67-42-56(45-70-54(64)57-29-32-58-30-21-22-31-58,44-69-53(63)41-55-38-46-35-47(39-55)37-48(36-46)40-55)43-68-52(62)28-20-16-18-26-50(60)66-34-24-14-12-10-8-6-4-2/h11-14,46-48H,3-10,15-45H2,1-2H3,(H,57,64)/b13-11-,14-12-.
What are the key properties of 7-O-[2-[[2-(1-adamantyl)acetyl]oxymethyl]-2-[[7-[(Z)-non-3-enoxy]-7-oxoheptanoyl]oxymethyl]-3-(2-pyrrolidin-1-ylethylcarbamoyloxy)propyl] 1-O-[(Z)-non-3-enyl] heptanedioate?
7-O-[2-[[2-(1-adamantyl)acetyl]oxymethyl]-2-[[7-[(Z)-non-3-enoxy]-7-oxoheptanoyl]oxymethyl]-3-(2-pyrrolidin-1-ylethylcarbamoyloxy)propyl] 1-O-[(Z)-non-3-enyl] heptanedioate has a molecular weight of 985.35 g/mol, XLogP of 11.07, 39 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 7-O-[2-[[2-(1-adamantyl)acetyl]oxymethyl]-2-[[7-[(Z)-non-3-enoxy]-7-oxoheptanoyl]oxymethyl]-3-(2-pyrrolidin-1-ylethylcarbamoyloxy)propyl] 1-O-[(Z)-non-3-enyl] heptanedioate is sourced from PubChem (CID 168955681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).