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

C56H96N2O12 — CID 168955694

IUPAC7-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
SMILESCCCCCCCCCOC(=O)CCCCCC(=O)OCC(COC(=O)CCCCCC(=O)OCCCCCCCCC)(COC(=O)CC1CC2CC3CC(C1)(C2)C3)COC(=O)NCCN1CCCC1
InChIInChI=1S/C56H96N2O12/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)37-47-35-46-36-48-40-55(38-46,39-47)41-48)43-68-52(62)28-20-16-18-26-50(60)66-34-24-14-12-10-8-6-4-2/h46-48H,3-45H2,1-2H3,(H,57,64)
InChIKeySVSDZOLGUOUMCR-UHFFFAOYSA-N
MW989.39 g/mol
LogP11.52
Rot. Bonds41

About 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

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 (PubChem CID 168955694) has the molecular formula C56H96N2O12 and a molecular weight of 989.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-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
PubChem CID168955694
Molecular FormulaC56H96N2O12
Molecular Weight989.39 g/mol
Exact Mass988.70
IUPAC Name7-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
SMILESCCCCCCCCCOC(=O)CCCCCC(=O)OCC(COC(=O)CCCCCC(=O)OCCCCCCCCC)(COC(=O)CC1CC2CC3CC(C1)(C2)C3)COC(=O)NCCN1CCCC1
InChIInChI=1S/C56H96N2O12/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)37-47-35-46-36-48-40-55(38-46,39-47)41-48)43-68-52(62)28-20-16-18-26-50(60)66-34-24-14-12-10-8-6-4-2/h46-48H,3-45H2,1-2H3,(H,57,64)
InChIKeySVSDZOLGUOUMCR-UHFFFAOYSA-N
XLogP11.52
TPSA173.07 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds41
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500989.39
LogP ≤ 511.52
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'}

Analyze 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 with MolForge

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Related Compounds

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
[2,2-bis[[(Z)-octadec-9-enoyl]oxymethyl]-3-(3-pyrrolidin-1-ylpropanoyloxy)propyl] (Z)-octadec-9-enoate
CID 172639517
2-piperidin-1-ylethyl heptadecanoate
CID 118631056
dodecyl 3-piperidin-1-ylpropanoate
CID 91554899
butyl (4S)-4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoate
CID 164737796
nonyl 6-(2,2-dimethylpropoxycarbonylamino)hexanoate
CID 91739008
octyl 6-(2,2-dimethylpropoxycarbonylamino)hexanoate
CID 91716837
hexadecyl N-[2-(4-hydroxypiperidin-1-yl)ethyl]carbamate
CID 18968656
tetradecyl 6-(2,2-dimethylpropoxycarbonylamino)hexanoate
CID 91716852
hexadecyl 6-(2,2-dimethylpropoxycarbonylamino)hexanoate
CID 91716723
3-piperidin-1-ylpropyl N-octylcarbamate
CID 11417860
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCCOC(=O)CCCCCC(=O)OCC(COC(=O)CCCCCC(=O)OCCCCCCCCC)(COC(=O)CC1CC2CC3CC(C1)(C2)C3)COC(=O)NCCN1CCCC1.
What is the InChIKey of 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?
The InChIKey is SVSDZOLGUOUMCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H96N2O12/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)37-47-35-46-36-48-40-55(38-46,39-47)41-48)43-68-52(62)28-20-16-18-26-50(60)66-34-24-14-12-10-8-6-4-2/h46-48H,3-45H2,1-2H3,(H,57,64).
What are the key properties of 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?
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 has a molecular weight of 989.39 g/mol, XLogP of 11.52, 41 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 168955694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).