[6-[(11-acetylsulfanyl-4-pentacyclo[6.5.1.13,6.02,7.09,13]pentadecanyl)sulfanyl]-4-oxohexyl] 3-[(4-methylsulfanyl-11-pentacyclo[6.5.1.13,6.02,7.09,13]pentadecanyl)sulfanyl]propanoate

C42H60O4S4 — CID 59745367

IUPAC[6-[(11-acetylsulfanyl-4-pentacyclo[6.5.1.13,6.02,7.09,13]pentadecanyl)sulfanyl]-4-oxohexyl] 3-[(4-methylsulfanyl-11-pentacyclo[6.5.1.13,6.02,7.09,13]pentadecanyl)sulfanyl]propanoate
SMILESCSC1CC2CC1C1C3CC(C4CC(SCCC(=O)OCCCC(=O)CCSC5CC6CC5C5C7CC(C8CC(SC(C)=O)CC87)C65)CC43)C21
InChIInChI=1S/C42H60O4S4/c1-20(43)50-25-16-28-29(17-25)33-19-31(28)40-22-11-35(42(33)40)37(13-22)49-8-5-23(44)4-3-7-46-38(45)6-9-48-24-14-26-27(15-24)32-18-30(26)39-21-10-34(41(32)39)36(12-21)47-2/h21-22,24-37,39-42H,3-19H2,1-2H3
InChIKeyTZZZWQMOYCIYIL-UHFFFAOYSA-N
MW757.21 g/mol
LogP9.14
Rot. Bonds14

About [6-[(11-acetylsulfanyl-4-pentacyclo[6.5.1.13,6.02,7.09,13]pentadecanyl)sulfanyl]-4-oxohexyl] 3-[(4-methylsulfanyl-11-pentacyclo[6.5.1.13,6.02,7.09,13]pentadecanyl)sulfanyl]propanoate

[6-[(11-acetylsulfanyl-4-pentacyclo[6.5.1.13,6.02,7.09,13]pentadecanyl)sulfanyl]-4-oxohexyl] 3-[(4-methylsulfanyl-11-pentacyclo[6.5.1.13,6.02,7.09,13]pentadecanyl)sulfanyl]propanoate (PubChem CID 59745367) has the molecular formula C42H60O4S4 and a molecular weight of 757.21 g/mol. Its IUPAC name is [6-[(11-acetylsulfanyl-4-pentacyclo[6.5.1.13,6.02,7.09,13]pentadecanyl)sulfanyl]-4-oxohexyl] 3-[(4-methylsulfanyl-11-pentacyclo[6.5.1.13,6.02,7.09,13]pentadecanyl)sulfanyl]propanoate.

Molecular Properties

Compound Name[6-[(11-acetylsulfanyl-4-pentacyclo[6.5.1.13,6.02,7.09,13]pentadecanyl)sulfanyl]-4-oxohexyl] 3-[(4-methylsulfanyl-11-pentacyclo[6.5.1.13,6.02,7.09,13]pentadecanyl)sulfanyl]propanoate
PubChem CID59745367
Molecular FormulaC42H60O4S4
Molecular Weight757.21 g/mol
Exact Mass756.34
IUPAC Name[6-[(11-acetylsulfanyl-4-pentacyclo[6.5.1.13,6.02,7.09,13]pentadecanyl)sulfanyl]-4-oxohexyl] 3-[(4-methylsulfanyl-11-pentacyclo[6.5.1.13,6.02,7.09,13]pentadecanyl)sulfanyl]propanoate
SMILESCSC1CC2CC1C1C3CC(C4CC(SCCC(=O)OCCCC(=O)CCSC5CC6CC5C5C7CC(C8CC(SC(C)=O)CC87)C65)CC43)C21
InChIInChI=1S/C42H60O4S4/c1-20(43)50-25-16-28-29(17-25)33-19-31(28)40-22-11-35(42(33)40)37(13-22)49-8-5-23(44)4-3-7-46-38(45)6-9-48-24-14-26-27(15-24)32-18-30(26)39-21-10-34(41(32)39)36(12-21)47-2/h21-22,24-37,39-42H,3-19H2,1-2H3
InChIKeyTZZZWQMOYCIYIL-UHFFFAOYSA-N
XLogP9.14
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.21
LogP ≤ 59.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze [6-[(11-acetylsulfanyl-4-pentacyclo[6.5.1.13,6.02,7.09,13]pentadecanyl)sulfanyl]-4-oxohexyl] 3-[(4-methylsulfanyl-11-pentacyclo[6.5.1.13,6.02,7.09,13]pentadecanyl)sulfanyl]propanoate with MolForge

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Related Compounds

S-(4-ethylsulfanyl-11-pentacyclo[6.5.1.13,6.02,7.09,13]pentadecanyl) ethanethioate
CID 59745362
S-[8-[3-[3-[3-[3-[(4-methylsulfanyl-8-tricyclo[5.2.1.02,6]decanyl)oxy]propylsulfanyl]propoxy]propylsulfanyl]propoxy]-4-tricyclo[5.2.1.02,6]decanyl] ethanethioate
CID 59745397
2-[4-(2-methylsulfanylethylamino)-4-oxobutanoyl]oxyethyl 7-(2-methylsulfanylcyclobutyl)sulfanyl-4-oxoheptanoate
CID 158331728
ethyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;tetracyclo[6.2.1.13,6.02,7]dodecane
CID 91325864
butyl 3-hydroxysulfanylpropanoate
CID 170200177
10-hydroxydecyl 3-(2-methyl-5-propan-2-ylidenecyclohexyl)sulfanylpropanoate
CID 178071863
2-(8-tricyclo[5.2.1.02,6]dec-4-enylsulfanyl)ethyl 2-methylprop-2-enoate
CID 101010236
(1S,3R,4S,6R,8S,9S)-4-butylsulfanyl-9-ethenyltetracyclo[6.2.1.13,6.02,7]dodecane
CID 170373483
ethyl 3-(4-aminocyclohexyl)sulfanylpropanoate
CID 134086081
octyl 3-methylsulfanylpropanoate
CID 22981933
octadecyl 3-methylsulfanylpropanoate
CID 22981932
2-(diethylamino)ethyl 2-[[(1R,3S,6R)-3-tricyclo[2.2.1.02,6]heptanyl]sulfanyl]acetate
CID 98525282

Frequently Asked Questions

What is the IUPAC name of [6-[(11-acetylsulfanyl-4-pentacyclo[6.5.1.13,6.02,7.09,13]pentadecanyl)sulfanyl]-4-oxohexyl] 3-[(4-methylsulfanyl-11-pentacyclo[6.5.1.13,6.02,7.09,13]pentadecanyl)sulfanyl]propanoate?
The IUPAC name of [6-[(11-acetylsulfanyl-4-pentacyclo[6.5.1.13,6.02,7.09,13]pentadecanyl)sulfanyl]-4-oxohexyl] 3-[(4-methylsulfanyl-11-pentacyclo[6.5.1.13,6.02,7.09,13]pentadecanyl)sulfanyl]propanoate (CID 59745367) is [6-[(11-acetylsulfanyl-4-pentacyclo[6.5.1.13,6.02,7.09,13]pentadecanyl)sulfanyl]-4-oxohexyl] 3-[(4-methylsulfanyl-11-pentacyclo[6.5.1.13,6.02,7.09,13]pentadecanyl)sulfanyl]propanoate.
What is the SMILES notation for [6-[(11-acetylsulfanyl-4-pentacyclo[6.5.1.13,6.02,7.09,13]pentadecanyl)sulfanyl]-4-oxohexyl] 3-[(4-methylsulfanyl-11-pentacyclo[6.5.1.13,6.02,7.09,13]pentadecanyl)sulfanyl]propanoate?
The canonical SMILES for [6-[(11-acetylsulfanyl-4-pentacyclo[6.5.1.13,6.02,7.09,13]pentadecanyl)sulfanyl]-4-oxohexyl] 3-[(4-methylsulfanyl-11-pentacyclo[6.5.1.13,6.02,7.09,13]pentadecanyl)sulfanyl]propanoate is CSC1CC2CC1C1C3CC(C4CC(SCCC(=O)OCCCC(=O)CCSC5CC6CC5C5C7CC(C8CC(SC(C)=O)CC87)C65)CC43)C21.
What is the InChIKey of [6-[(11-acetylsulfanyl-4-pentacyclo[6.5.1.13,6.02,7.09,13]pentadecanyl)sulfanyl]-4-oxohexyl] 3-[(4-methylsulfanyl-11-pentacyclo[6.5.1.13,6.02,7.09,13]pentadecanyl)sulfanyl]propanoate?
The InChIKey is TZZZWQMOYCIYIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H60O4S4/c1-20(43)50-25-16-28-29(17-25)33-19-31(28)40-22-11-35(42(33)40)37(13-22)49-8-5-23(44)4-3-7-46-38(45)6-9-48-24-14-26-27(15-24)32-18-30(26)39-21-10-34(41(32)39)36(12-21)47-2/h21-22,24-37,39-42H,3-19H2,1-2H3.
What are the key properties of [6-[(11-acetylsulfanyl-4-pentacyclo[6.5.1.13,6.02,7.09,13]pentadecanyl)sulfanyl]-4-oxohexyl] 3-[(4-methylsulfanyl-11-pentacyclo[6.5.1.13,6.02,7.09,13]pentadecanyl)sulfanyl]propanoate?
[6-[(11-acetylsulfanyl-4-pentacyclo[6.5.1.13,6.02,7.09,13]pentadecanyl)sulfanyl]-4-oxohexyl] 3-[(4-methylsulfanyl-11-pentacyclo[6.5.1.13,6.02,7.09,13]pentadecanyl)sulfanyl]propanoate has a molecular weight of 757.21 g/mol, XLogP of 9.14, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(11-acetylsulfanyl-4-pentacyclo[6.5.1.13,6.02,7.09,13]pentadecanyl)sulfanyl]-4-oxohexyl] 3-[(4-methylsulfanyl-11-pentacyclo[6.5.1.13,6.02,7.09,13]pentadecanyl)sulfanyl]propanoate is sourced from PubChem (CID 59745367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).