[3-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] hexadecanoate

C48H77F5O4S — CID 118912106

IUPAC[3-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC1CCC2C3C(CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)Cc4cc(O)ccc4C3CCC12C
InChIInChI=1S/C48H77F5O4S/c1-3-4-5-6-7-8-9-10-11-12-15-18-21-25-44(55)57-43-29-28-42-45-37(35-38-36-39(54)26-27-40(38)41(45)30-32-46(42,43)2)24-20-17-14-13-16-19-22-33-58(56)34-23-31-47(49,50)48(51,52)53/h26-27,36-37,41-43,45,54H,3-25,28-35H2,1-2H3
InChIKeyMRZNDIXBVSGOLH-UHFFFAOYSA-N
MW845.20 g/mol
LogP14.71
Rot. Bonds29

About [3-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] hexadecanoate

[3-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] hexadecanoate (PubChem CID 118912106) has the molecular formula C48H77F5O4S and a molecular weight of 845.20 g/mol. Its IUPAC name is [3-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] hexadecanoate.

Molecular Properties

Compound Name[3-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] hexadecanoate
PubChem CID118912106
Molecular FormulaC48H77F5O4S
Molecular Weight845.20 g/mol
Exact Mass844.55
IUPAC Name[3-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC1CCC2C3C(CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)Cc4cc(O)ccc4C3CCC12C
InChIInChI=1S/C48H77F5O4S/c1-3-4-5-6-7-8-9-10-11-12-15-18-21-25-44(55)57-43-29-28-42-45-37(35-38-36-39(54)26-27-40(38)41(45)30-32-46(42,43)2)24-20-17-14-13-16-19-22-33-58(56)34-23-31-47(49,50)48(51,52)53/h26-27,36-37,41-43,45,54H,3-25,28-35H2,1-2H3
InChIKeyMRZNDIXBVSGOLH-UHFFFAOYSA-N
XLogP14.71
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds29
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.20
LogP ≤ 514.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] hexadecanoate?
The IUPAC name of [3-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] hexadecanoate (CID 118912106) is [3-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] hexadecanoate.
What is the SMILES notation for [3-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] hexadecanoate?
The canonical SMILES for [3-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC1CCC2C3C(CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)Cc4cc(O)ccc4C3CCC12C.
What is the InChIKey of [3-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] hexadecanoate?
The InChIKey is MRZNDIXBVSGOLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H77F5O4S/c1-3-4-5-6-7-8-9-10-11-12-15-18-21-25-44(55)57-43-29-28-42-45-37(35-38-36-39(54)26-27-40(38)41(45)30-32-46(42,43)2)24-20-17-14-13-16-19-22-33-58(56)34-23-31-47(49,50)48(51,52)53/h26-27,36-37,41-43,45,54H,3-25,28-35H2,1-2H3.
What are the key properties of [3-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] hexadecanoate?
[3-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] hexadecanoate has a molecular weight of 845.20 g/mol, XLogP of 14.71, 29 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] hexadecanoate is sourced from PubChem (CID 118912106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).