9-O-heptadecan-9-yl 1-O-[4-[2-[2-[1-[2-[2-[4-[2-[2-(4-nonanoyloxyphenyl)acetyl]oxyethyl]piperidin-1-yl]ethyldisulfanyl]ethyl]piperidin-4-yl]ethoxy]-2-oxoethyl]phenyl] nonanedioate

C69H112N2O10S2 — CID 168753750

IUPAC9-O-heptadecan-9-yl 1-O-[4-[2-[2-[1-[2-[2-[4-[2-[2-(4-nonanoyloxyphenyl)acetyl]oxyethyl]piperidin-1-yl]ethyldisulfanyl]ethyl]piperidin-4-yl]ethoxy]-2-oxoethyl]phenyl] nonanedioate
SMILESCCCCCCCCC(=O)Oc1ccc(CC(=O)OCCC2CCN(CCSSCCN3CCC(CCOC(=O)Cc4ccc(OC(=O)CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)cc4)CC3)CC2)cc1
InChIInChI=1S/C69H112N2O10S2/c1-4-7-10-13-17-22-27-62(28-23-18-14-11-8-5-2)79-65(72)29-25-20-16-21-26-31-67(74)81-64-38-34-61(35-39-64)57-69(76)78-53-45-59-42-48-71(49-43-59)51-55-83-82-54-50-70-46-40-58(41-47-70)44-52-77-68(75)56-60-32-36-63(37-33-60)80-66(73)30-24-19-15-12-9-6-3/h32-39,58-59,62H,4-31,40-57H2,1-3H3
InChIKeyNDNMVRPCDLVDKK-UHFFFAOYSA-N
MW1193.79 g/mol
LogP16.85
Rot. Bonds49

About 9-O-heptadecan-9-yl 1-O-[4-[2-[2-[1-[2-[2-[4-[2-[2-(4-nonanoyloxyphenyl)acetyl]oxyethyl]piperidin-1-yl]ethyldisulfanyl]ethyl]piperidin-4-yl]ethoxy]-2-oxoethyl]phenyl] nonanedioate

9-O-heptadecan-9-yl 1-O-[4-[2-[2-[1-[2-[2-[4-[2-[2-(4-nonanoyloxyphenyl)acetyl]oxyethyl]piperidin-1-yl]ethyldisulfanyl]ethyl]piperidin-4-yl]ethoxy]-2-oxoethyl]phenyl] nonanedioate (PubChem CID 168753750) has the molecular formula C69H112N2O10S2 and a molecular weight of 1193.79 g/mol. Its IUPAC name is 9-O-heptadecan-9-yl 1-O-[4-[2-[2-[1-[2-[2-[4-[2-[2-(4-nonanoyloxyphenyl)acetyl]oxyethyl]piperidin-1-yl]ethyldisulfanyl]ethyl]piperidin-4-yl]ethoxy]-2-oxoethyl]phenyl] nonanedioate.

Molecular Properties

Compound Name9-O-heptadecan-9-yl 1-O-[4-[2-[2-[1-[2-[2-[4-[2-[2-(4-nonanoyloxyphenyl)acetyl]oxyethyl]piperidin-1-yl]ethyldisulfanyl]ethyl]piperidin-4-yl]ethoxy]-2-oxoethyl]phenyl] nonanedioate
PubChem CID168753750
Molecular FormulaC69H112N2O10S2
Molecular Weight1193.79 g/mol
Exact Mass1192.78
IUPAC Name9-O-heptadecan-9-yl 1-O-[4-[2-[2-[1-[2-[2-[4-[2-[2-(4-nonanoyloxyphenyl)acetyl]oxyethyl]piperidin-1-yl]ethyldisulfanyl]ethyl]piperidin-4-yl]ethoxy]-2-oxoethyl]phenyl] nonanedioate
SMILESCCCCCCCCC(=O)Oc1ccc(CC(=O)OCCC2CCN(CCSSCCN3CCC(CCOC(=O)Cc4ccc(OC(=O)CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)cc4)CC3)CC2)cc1
InChIInChI=1S/C69H112N2O10S2/c1-4-7-10-13-17-22-27-62(28-23-18-14-11-8-5-2)79-65(72)29-25-20-16-21-26-31-67(74)81-64-38-34-61(35-39-64)57-69(76)78-53-45-59-42-48-71(49-43-59)51-55-83-82-54-50-70-46-40-58(41-47-70)44-52-77-68(75)56-60-32-36-63(37-33-60)80-66(73)30-24-19-15-12-9-6-3/h32-39,58-59,62H,4-31,40-57H2,1-3H3
InChIKeyNDNMVRPCDLVDKK-UHFFFAOYSA-N
XLogP16.85
TPSA137.98 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds49
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001193.79
LogP ≤ 516.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 9-O-heptadecan-9-yl 1-O-[4-[2-[2-[1-[2-[2-[4-[2-[2-(4-nonanoyloxyphenyl)acetyl]oxyethyl]piperidin-1-yl]ethyldisulfanyl]ethyl]piperidin-4-yl]ethoxy]-2-oxoethyl]phenyl] nonanedioate with MolForge

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Related Compounds

[4-[2-[2-[1-[2-[2-[4-[2-[2-(4-octadec-9-enoyloxyphenyl)acetyl]oxyethyl]piperidin-1-yl]ethyldisulfanyl]ethyl]piperidin-4-yl]ethoxy]-2-oxoethyl]phenyl] octadec-9-enoate
CID 171338168
[4-[2-[2-[1-(2-methylsulfanylethyl)piperidin-4-yl]ethoxy]-2-oxoethyl]phenyl] (Z)-octadec-9-enoate;[4-[2-oxo-2-[2-(1-propylpiperidin-4-yl)ethylamino]ethyl]phenyl] (Z)-octadec-9-enoate
CID 176996147
2-[1-[2-[2-[4-[2-[5,5-bis[(Z)-oct-5-enoxy]pentanoyloxy]ethyl]piperidin-1-yl]ethyldisulfanyl]ethyl]piperidin-4-yl]ethyl (9Z,12Z)-octadeca-9,12-dienoate
CID 168955470
[4-[2-[2-[1-[2-[2-[4-[2-[1-hydroxy-2-(4-hydroxyphenyl)ethoxy]ethyl]piperidin-1-yl]ethyldisulfanyl]ethyl]piperidin-4-yl]ethoxy]-2-oxoethyl]cyclohex-3-en-1-yl] (Z)-octadec-9-enoate
CID 156868985
[4-[2-[2-[2-[4-(dimethylamino)butanoyloxy]ethyldisulfanyl]ethoxy]-2-oxoethyl]phenyl] 2-dodecyltetradecanoate
CID 176801822
heptadecan-9-yl 6-[1-(2-hydroxyethyl)-3-(5-nonoxy-5-oxopentyl)piperidin-4-yl]hexanoate
CID 167523577
2-(9-octanoyloxyoctadecanoyloxy)ethyl 9-octanoyloxyoctadecanoate
CID 166582160
1-O-[2-[1-[2-[2-[4-[2-[5-oxo-5-(2,6,10,14-tetramethylpentadecoxy)pentanoyl]oxyethyl]piperidin-1-yl]ethyldisulfanyl]ethyl]piperidin-4-yl]ethyl] 5-O-(2,6,10,14-tetramethylpentadecyl) pentanedioate
CID 156524405
hexadecyl octanoate;icosan-9-yl hexadecanoate
CID 175770529
12-(10-dodecanoyloxyoctadecanoyloxy)dodecyl 9-dodecanoyloxyoctadecanoate
CID 166582240
[10-[4-(4-methylpiperazin-1-yl)butanoyloxy]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate
CID 118403652
octacosan-10-yl octadecanoate
CID 158256200

Frequently Asked Questions

What is the IUPAC name of 9-O-heptadecan-9-yl 1-O-[4-[2-[2-[1-[2-[2-[4-[2-[2-(4-nonanoyloxyphenyl)acetyl]oxyethyl]piperidin-1-yl]ethyldisulfanyl]ethyl]piperidin-4-yl]ethoxy]-2-oxoethyl]phenyl] nonanedioate?
The IUPAC name of 9-O-heptadecan-9-yl 1-O-[4-[2-[2-[1-[2-[2-[4-[2-[2-(4-nonanoyloxyphenyl)acetyl]oxyethyl]piperidin-1-yl]ethyldisulfanyl]ethyl]piperidin-4-yl]ethoxy]-2-oxoethyl]phenyl] nonanedioate (CID 168753750) is 9-O-heptadecan-9-yl 1-O-[4-[2-[2-[1-[2-[2-[4-[2-[2-(4-nonanoyloxyphenyl)acetyl]oxyethyl]piperidin-1-yl]ethyldisulfanyl]ethyl]piperidin-4-yl]ethoxy]-2-oxoethyl]phenyl] nonanedioate.
What is the SMILES notation for 9-O-heptadecan-9-yl 1-O-[4-[2-[2-[1-[2-[2-[4-[2-[2-(4-nonanoyloxyphenyl)acetyl]oxyethyl]piperidin-1-yl]ethyldisulfanyl]ethyl]piperidin-4-yl]ethoxy]-2-oxoethyl]phenyl] nonanedioate?
The canonical SMILES for 9-O-heptadecan-9-yl 1-O-[4-[2-[2-[1-[2-[2-[4-[2-[2-(4-nonanoyloxyphenyl)acetyl]oxyethyl]piperidin-1-yl]ethyldisulfanyl]ethyl]piperidin-4-yl]ethoxy]-2-oxoethyl]phenyl] nonanedioate is CCCCCCCCC(=O)Oc1ccc(CC(=O)OCCC2CCN(CCSSCCN3CCC(CCOC(=O)Cc4ccc(OC(=O)CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)cc4)CC3)CC2)cc1.
What is the InChIKey of 9-O-heptadecan-9-yl 1-O-[4-[2-[2-[1-[2-[2-[4-[2-[2-(4-nonanoyloxyphenyl)acetyl]oxyethyl]piperidin-1-yl]ethyldisulfanyl]ethyl]piperidin-4-yl]ethoxy]-2-oxoethyl]phenyl] nonanedioate?
The InChIKey is NDNMVRPCDLVDKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H112N2O10S2/c1-4-7-10-13-17-22-27-62(28-23-18-14-11-8-5-2)79-65(72)29-25-20-16-21-26-31-67(74)81-64-38-34-61(35-39-64)57-69(76)78-53-45-59-42-48-71(49-43-59)51-55-83-82-54-50-70-46-40-58(41-47-70)44-52-77-68(75)56-60-32-36-63(37-33-60)80-66(73)30-24-19-15-12-9-6-3/h32-39,58-59,62H,4-31,40-57H2,1-3H3.
What are the key properties of 9-O-heptadecan-9-yl 1-O-[4-[2-[2-[1-[2-[2-[4-[2-[2-(4-nonanoyloxyphenyl)acetyl]oxyethyl]piperidin-1-yl]ethyldisulfanyl]ethyl]piperidin-4-yl]ethoxy]-2-oxoethyl]phenyl] nonanedioate?
9-O-heptadecan-9-yl 1-O-[4-[2-[2-[1-[2-[2-[4-[2-[2-(4-nonanoyloxyphenyl)acetyl]oxyethyl]piperidin-1-yl]ethyldisulfanyl]ethyl]piperidin-4-yl]ethoxy]-2-oxoethyl]phenyl] nonanedioate has a molecular weight of 1193.79 g/mol, XLogP of 16.85, 49 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 9-O-heptadecan-9-yl 1-O-[4-[2-[2-[1-[2-[2-[4-[2-[2-(4-nonanoyloxyphenyl)acetyl]oxyethyl]piperidin-1-yl]ethyldisulfanyl]ethyl]piperidin-4-yl]ethoxy]-2-oxoethyl]phenyl] nonanedioate is sourced from PubChem (CID 168753750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).