[(7R,8R,13S,17S)-17-hydroxy-13-methyl-7-[3,3,5-trimethyl-5-(4,4,5,5,5-pentafluoropentylsulfanyl)hexyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetate

C41H63F5O7S — CID 153367124

IUPAC[(7R,8R,13S,17S)-17-hydroxy-13-methyl-7-[3,3,5-trimethyl-5-(4,4,5,5,5-pentafluoropentylsulfanyl)hexyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetate
SMILESCOCCOCCOCCOCC(=O)Oc1ccc2c(c1)C[C@@H](CCC(C)(C)CC(C)(C)SCCCC(F)(F)C(F)(F)F)[C@@H]1C2CC[C@@]2(C)C1CC[C@@H]2O
InChIInChI=1S/C41H63F5O7S/c1-37(2,27-38(3,4)54-23-7-14-40(42,43)41(44,45)46)15-12-28-24-29-25-30(53-35(48)26-52-22-21-51-20-19-50-18-17-49-6)8-9-31(29)32-13-16-39(5)33(36(28)32)10-11-34(39)47/h8-9,25,28,32-34,36,47H,7,10-24,26-27H2,1-6H3/t28-,32?,33?,34+,36-,39+/m1/s1
InChIKeyBLBILBSJCHNGLE-TXACXWHGSA-N
MW795.00 g/mol
LogP9.42
Rot. Bonds22

About [(7R,8R,13S,17S)-17-hydroxy-13-methyl-7-[3,3,5-trimethyl-5-(4,4,5,5,5-pentafluoropentylsulfanyl)hexyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetate

[(7R,8R,13S,17S)-17-hydroxy-13-methyl-7-[3,3,5-trimethyl-5-(4,4,5,5,5-pentafluoropentylsulfanyl)hexyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetate (PubChem CID 153367124) has the molecular formula C41H63F5O7S and a molecular weight of 795.00 g/mol. Its IUPAC name is [(7R,8R,13S,17S)-17-hydroxy-13-methyl-7-[3,3,5-trimethyl-5-(4,4,5,5,5-pentafluoropentylsulfanyl)hexyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetate.

Molecular Properties

Compound Name[(7R,8R,13S,17S)-17-hydroxy-13-methyl-7-[3,3,5-trimethyl-5-(4,4,5,5,5-pentafluoropentylsulfanyl)hexyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetate
PubChem CID153367124
Molecular FormulaC41H63F5O7S
Molecular Weight795.00 g/mol
Exact Mass794.42
IUPAC Name[(7R,8R,13S,17S)-17-hydroxy-13-methyl-7-[3,3,5-trimethyl-5-(4,4,5,5,5-pentafluoropentylsulfanyl)hexyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetate
SMILESCOCCOCCOCCOCC(=O)Oc1ccc2c(c1)C[C@@H](CCC(C)(C)CC(C)(C)SCCCC(F)(F)C(F)(F)F)[C@@H]1C2CC[C@@]2(C)C1CC[C@@H]2O
InChIInChI=1S/C41H63F5O7S/c1-37(2,27-38(3,4)54-23-7-14-40(42,43)41(44,45)46)15-12-28-24-29-25-30(53-35(48)26-52-22-21-51-20-19-50-18-17-49-6)8-9-31(29)32-13-16-39(5)33(36(28)32)10-11-34(39)47/h8-9,25,28,32-34,36,47H,7,10-24,26-27H2,1-6H3/t28-,32?,33?,34+,36-,39+/m1/s1
InChIKeyBLBILBSJCHNGLE-TXACXWHGSA-N
XLogP9.42
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.00
LogP ≤ 59.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(7R,8R,13S,17S)-17-hydroxy-13-methyl-7-[3,3,5-trimethyl-5-(4,4,5,5,5-pentafluoropentylsulfanyl)hexyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetate?
The IUPAC name of [(7R,8R,13S,17S)-17-hydroxy-13-methyl-7-[3,3,5-trimethyl-5-(4,4,5,5,5-pentafluoropentylsulfanyl)hexyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetate (CID 153367124) is [(7R,8R,13S,17S)-17-hydroxy-13-methyl-7-[3,3,5-trimethyl-5-(4,4,5,5,5-pentafluoropentylsulfanyl)hexyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetate.
What is the SMILES notation for [(7R,8R,13S,17S)-17-hydroxy-13-methyl-7-[3,3,5-trimethyl-5-(4,4,5,5,5-pentafluoropentylsulfanyl)hexyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetate?
The canonical SMILES for [(7R,8R,13S,17S)-17-hydroxy-13-methyl-7-[3,3,5-trimethyl-5-(4,4,5,5,5-pentafluoropentylsulfanyl)hexyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetate is COCCOCCOCCOCC(=O)Oc1ccc2c(c1)C[C@@H](CCC(C)(C)CC(C)(C)SCCCC(F)(F)C(F)(F)F)[C@@H]1C2CC[C@@]2(C)C1CC[C@@H]2O.
What is the InChIKey of [(7R,8R,13S,17S)-17-hydroxy-13-methyl-7-[3,3,5-trimethyl-5-(4,4,5,5,5-pentafluoropentylsulfanyl)hexyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetate?
The InChIKey is BLBILBSJCHNGLE-TXACXWHGSA-N. The full InChI is InChI=1S/C41H63F5O7S/c1-37(2,27-38(3,4)54-23-7-14-40(42,43)41(44,45)46)15-12-28-24-29-25-30(53-35(48)26-52-22-21-51-20-19-50-18-17-49-6)8-9-31(29)32-13-16-39(5)33(36(28)32)10-11-34(39)47/h8-9,25,28,32-34,36,47H,7,10-24,26-27H2,1-6H3/t28-,32?,33?,34+,36-,39+/m1/s1.
What are the key properties of [(7R,8R,13S,17S)-17-hydroxy-13-methyl-7-[3,3,5-trimethyl-5-(4,4,5,5,5-pentafluoropentylsulfanyl)hexyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetate?
[(7R,8R,13S,17S)-17-hydroxy-13-methyl-7-[3,3,5-trimethyl-5-(4,4,5,5,5-pentafluoropentylsulfanyl)hexyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetate has a molecular weight of 795.00 g/mol, XLogP of 9.42, 22 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R,8R,13S,17S)-17-hydroxy-13-methyl-7-[3,3,5-trimethyl-5-(4,4,5,5,5-pentafluoropentylsulfanyl)hexyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetate is sourced from PubChem (CID 153367124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).