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

C33H47F5O7S — CID 158331318

IUPAC[(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-[2-(2-methoxyethoxy)ethoxy]acetate
SMILESCOCCOCCOCC(=O)Oc1ccc2c(c1)C[C@@H](CCCS(=O)CCCC(F)(F)C(F)(F)F)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIInChI=1S/C33H47F5O7S/c1-31-12-10-26-25-7-6-24(45-29(40)21-44-16-15-43-14-13-42-2)20-23(25)19-22(30(26)27(31)8-9-28(31)39)5-3-17-46(41)18-4-11-32(34,35)33(36,37)38/h6-7,20,22,26-28,30,39H,3-5,8-19,21H2,1-2H3/t22-,26-,27+,28+,30-,31+,46?/m1/s1
InChIKeyAPDYCVMAASHBPG-ZHQXDGESSA-N
MW682.79 g/mol
LogP6.22
Rot. Bonds17

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

[(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-[2-(2-methoxyethoxy)ethoxy]acetate (PubChem CID 158331318) has the molecular formula C33H47F5O7S and a molecular weight of 682.79 g/mol. Its IUPAC name is [(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-[2-(2-methoxyethoxy)ethoxy]acetate.

Molecular Properties

Compound Name[(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-[2-(2-methoxyethoxy)ethoxy]acetate
PubChem CID158331318
Molecular FormulaC33H47F5O7S
Molecular Weight682.79 g/mol
Exact Mass682.30
IUPAC Name[(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-[2-(2-methoxyethoxy)ethoxy]acetate
SMILESCOCCOCCOCC(=O)Oc1ccc2c(c1)C[C@@H](CCCS(=O)CCCC(F)(F)C(F)(F)F)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIInChI=1S/C33H47F5O7S/c1-31-12-10-26-25-7-6-24(45-29(40)21-44-16-15-43-14-13-42-2)20-23(25)19-22(30(26)27(31)8-9-28(31)39)5-3-17-46(41)18-4-11-32(34,35)33(36,37)38/h6-7,20,22,26-28,30,39H,3-5,8-19,21H2,1-2H3/t22-,26-,27+,28+,30-,31+,46?/m1/s1
InChIKeyAPDYCVMAASHBPG-ZHQXDGESSA-N
XLogP6.22
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.79
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

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

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Frequently Asked Questions

What is the IUPAC name of [(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-[2-(2-methoxyethoxy)ethoxy]acetate?
The IUPAC name of [(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-[2-(2-methoxyethoxy)ethoxy]acetate (CID 158331318) is [(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-[2-(2-methoxyethoxy)ethoxy]acetate.
What is the SMILES notation for [(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-[2-(2-methoxyethoxy)ethoxy]acetate?
The canonical SMILES for [(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-[2-(2-methoxyethoxy)ethoxy]acetate is COCCOCCOCC(=O)Oc1ccc2c(c1)C[C@@H](CCCS(=O)CCCC(F)(F)C(F)(F)F)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12.
What is the InChIKey of [(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-[2-(2-methoxyethoxy)ethoxy]acetate?
The InChIKey is APDYCVMAASHBPG-ZHQXDGESSA-N. The full InChI is InChI=1S/C33H47F5O7S/c1-31-12-10-26-25-7-6-24(45-29(40)21-44-16-15-43-14-13-42-2)20-23(25)19-22(30(26)27(31)8-9-28(31)39)5-3-17-46(41)18-4-11-32(34,35)33(36,37)38/h6-7,20,22,26-28,30,39H,3-5,8-19,21H2,1-2H3/t22-,26-,27+,28+,30-,31+,46?/m1/s1.
What are the key properties of [(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-[2-(2-methoxyethoxy)ethoxy]acetate?
[(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-[2-(2-methoxyethoxy)ethoxy]acetate has a molecular weight of 682.79 g/mol, XLogP of 6.22, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-7-[3-(4,4,5,5,5-pentafluoropentylsulfinyl)propyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] 2-[2-(2-methoxyethoxy)ethoxy]acetate is sourced from PubChem (CID 158331318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).