[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] 2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctanoate

C50H81F5O4S — CID 118912104

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] 2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctanoate
SMILESCC(CCC(C(=O)OC1CCC2C3C(CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)Cc4cc(O)ccc4C3CCC12C)C(C)CC(C)(C)C)CC(C)(C)C
InChIInChI=1S/C50H81F5O4S/c1-34(32-46(3,4)5)19-21-39(35(2)33-47(6,7)8)45(57)59-43-24-23-42-44-36(30-37-31-38(56)20-22-40(37)41(44)25-27-48(42,43)9)18-15-13-11-10-12-14-16-28-60(58)29-17-26-49(51,52)50(53,54)55/h20,22,31,34-36,39,41-44,56H,10-19,21,23-30,32-33H2,1-9H3
InChIKeyQSOAOTPWQGONQJ-UHFFFAOYSA-N
MW873.25 g/mol
LogP14.77
Rot. Bonds22

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] 2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctanoate

[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] 2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctanoate (PubChem CID 118912104) has the molecular formula C50H81F5O4S and a molecular weight of 873.25 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] 2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctanoate.

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] 2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctanoate
PubChem CID118912104
Molecular FormulaC50H81F5O4S
Molecular Weight873.25 g/mol
Exact Mass872.58
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] 2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctanoate
SMILESCC(CCC(C(=O)OC1CCC2C3C(CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)Cc4cc(O)ccc4C3CCC12C)C(C)CC(C)(C)C)CC(C)(C)C
InChIInChI=1S/C50H81F5O4S/c1-34(32-46(3,4)5)19-21-39(35(2)33-47(6,7)8)45(57)59-43-24-23-42-44-36(30-37-31-38(56)20-22-40(37)41(44)25-27-48(42,43)9)18-15-13-11-10-12-14-16-28-60(58)29-17-26-49(51,52)50(53,54)55/h20,22,31,34-36,39,41-44,56H,10-19,21,23-30,32-33H2,1-9H3
InChIKeyQSOAOTPWQGONQJ-UHFFFAOYSA-N
XLogP14.77
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500873.25
LogP ≤ 514.77
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'}

Analyze [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] 2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctanoate with MolForge

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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] 2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctanoate?
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] 2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctanoate (CID 118912104) 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] 2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctanoate.
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] 2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctanoate?
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] 2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctanoate is CC(CCC(C(=O)OC1CCC2C3C(CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)Cc4cc(O)ccc4C3CCC12C)C(C)CC(C)(C)C)CC(C)(C)C.
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] 2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctanoate?
The InChIKey is QSOAOTPWQGONQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H81F5O4S/c1-34(32-46(3,4)5)19-21-39(35(2)33-47(6,7)8)45(57)59-43-24-23-42-44-36(30-37-31-38(56)20-22-40(37)41(44)25-27-48(42,43)9)18-15-13-11-10-12-14-16-28-60(58)29-17-26-49(51,52)50(53,54)55/h20,22,31,34-36,39,41-44,56H,10-19,21,23-30,32-33H2,1-9H3.
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] 2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctanoate?
[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] 2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctanoate has a molecular weight of 873.25 g/mol, XLogP of 14.77, 22 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] 2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctanoate is sourced from PubChem (CID 118912104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).