[(13S,17R)-13-ethyl-17-ethynyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] 2-(3-fluoro-4-sulfamoylphenoxy)acetate

C29H34FNO6S — CID 138569617

IUPAC[(13S,17R)-13-ethyl-17-ethynyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] 2-(3-fluoro-4-sulfamoylphenoxy)acetate
SMILESC#C[C@]1(OC(=O)COc2ccc(S(N)(=O)=O)c(F)c2)CCC2C3CCC4=CC(=O)CCC4C3CC[C@@]21CC
InChIInChI=1S/C29H34FNO6S/c1-3-28-13-11-22-21-9-6-19(32)15-18(21)5-8-23(22)24(28)12-14-29(28,4-2)37-27(33)17-36-20-7-10-26(25(30)16-20)38(31,34)35/h2,7,10,15-16,21-24H,3,5-6,8-9,11-14,17H2,1H3,(H2,31,34,35)/t21?,22?,23?,24?,28-,29-/m0/s1
InChIKeyKJWVSMSNLPBWAO-IIJVXSPASA-N
MW543.66 g/mol
LogP4.30
Rot. Bonds6

About [(13S,17R)-13-ethyl-17-ethynyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] 2-(3-fluoro-4-sulfamoylphenoxy)acetate

[(13S,17R)-13-ethyl-17-ethynyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] 2-(3-fluoro-4-sulfamoylphenoxy)acetate (PubChem CID 138569617) has the molecular formula C29H34FNO6S and a molecular weight of 543.66 g/mol. Its IUPAC name is [(13S,17R)-13-ethyl-17-ethynyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] 2-(3-fluoro-4-sulfamoylphenoxy)acetate.

Molecular Properties

Compound Name[(13S,17R)-13-ethyl-17-ethynyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] 2-(3-fluoro-4-sulfamoylphenoxy)acetate
PubChem CID138569617
Molecular FormulaC29H34FNO6S
Molecular Weight543.66 g/mol
Exact Mass543.21
IUPAC Name[(13S,17R)-13-ethyl-17-ethynyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] 2-(3-fluoro-4-sulfamoylphenoxy)acetate
SMILESC#C[C@]1(OC(=O)COc2ccc(S(N)(=O)=O)c(F)c2)CCC2C3CCC4=CC(=O)CCC4C3CC[C@@]21CC
InChIInChI=1S/C29H34FNO6S/c1-3-28-13-11-22-21-9-6-19(32)15-18(21)5-8-23(22)24(28)12-14-29(28,4-2)37-27(33)17-36-20-7-10-26(25(30)16-20)38(31,34)35/h2,7,10,15-16,21-24H,3,5-6,8-9,11-14,17H2,1H3,(H2,31,34,35)/t21?,22?,23?,24?,28-,29-/m0/s1
InChIKeyKJWVSMSNLPBWAO-IIJVXSPASA-N
XLogP4.30
TPSA112.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.66
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(13S,17R)-13-ethyl-17-ethynyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] 2-(3-fluoro-4-sulfamoylphenoxy)acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(13S,17R)-13-ethyl-17-ethynyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] 2-(3-fluoro-4-sulfamoylphenoxy)acetate?
The IUPAC name of [(13S,17R)-13-ethyl-17-ethynyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] 2-(3-fluoro-4-sulfamoylphenoxy)acetate (CID 138569617) is [(13S,17R)-13-ethyl-17-ethynyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] 2-(3-fluoro-4-sulfamoylphenoxy)acetate.
What is the SMILES notation for [(13S,17R)-13-ethyl-17-ethynyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] 2-(3-fluoro-4-sulfamoylphenoxy)acetate?
The canonical SMILES for [(13S,17R)-13-ethyl-17-ethynyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] 2-(3-fluoro-4-sulfamoylphenoxy)acetate is C#C[C@]1(OC(=O)COc2ccc(S(N)(=O)=O)c(F)c2)CCC2C3CCC4=CC(=O)CCC4C3CC[C@@]21CC.
What is the InChIKey of [(13S,17R)-13-ethyl-17-ethynyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] 2-(3-fluoro-4-sulfamoylphenoxy)acetate?
The InChIKey is KJWVSMSNLPBWAO-IIJVXSPASA-N. The full InChI is InChI=1S/C29H34FNO6S/c1-3-28-13-11-22-21-9-6-19(32)15-18(21)5-8-23(22)24(28)12-14-29(28,4-2)37-27(33)17-36-20-7-10-26(25(30)16-20)38(31,34)35/h2,7,10,15-16,21-24H,3,5-6,8-9,11-14,17H2,1H3,(H2,31,34,35)/t21?,22?,23?,24?,28-,29-/m0/s1.
What are the key properties of [(13S,17R)-13-ethyl-17-ethynyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] 2-(3-fluoro-4-sulfamoylphenoxy)acetate?
[(13S,17R)-13-ethyl-17-ethynyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] 2-(3-fluoro-4-sulfamoylphenoxy)acetate has a molecular weight of 543.66 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(13S,17R)-13-ethyl-17-ethynyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] 2-(3-fluoro-4-sulfamoylphenoxy)acetate is sourced from PubChem (CID 138569617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).