[(5R,8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-(2-methylsulfonyloxyacetyl)-3-oxo-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] benzoate

C30H39FO8S — CID 88715504

IUPAC[(5R,8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-(2-methylsulfonyloxyacetyl)-3-oxo-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] benzoate
SMILESC[C@H]1C[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccccc1)C(=O)COS(C)(=O)=O
InChIInChI=1S/C30H39FO8S/c1-18-14-23-22-11-10-20-15-21(32)12-13-27(20,2)29(22,31)24(33)16-28(23,3)30(18,25(34)17-38-40(4,36)37)39-26(35)19-8-6-5-7-9-19/h5-9,18,20,22-24,33H,10-17H2,1-4H3/t18-,20+,22-,23-,24-,27-,28-,29-,30-/m0/s1
InChIKeyDICWEHJORMGXLG-XVQXTEIBSA-N
MW578.70 g/mol
LogP4.05
Rot. Bonds6

About [(5R,8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-(2-methylsulfonyloxyacetyl)-3-oxo-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] benzoate

[(5R,8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-(2-methylsulfonyloxyacetyl)-3-oxo-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] benzoate (PubChem CID 88715504) has the molecular formula C30H39FO8S and a molecular weight of 578.70 g/mol. Its IUPAC name is [(5R,8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-(2-methylsulfonyloxyacetyl)-3-oxo-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] benzoate.

Molecular Properties

Compound Name[(5R,8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-(2-methylsulfonyloxyacetyl)-3-oxo-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] benzoate
PubChem CID88715504
Molecular FormulaC30H39FO8S
Molecular Weight578.70 g/mol
Exact Mass578.23
IUPAC Name[(5R,8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-(2-methylsulfonyloxyacetyl)-3-oxo-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] benzoate
SMILESC[C@H]1C[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccccc1)C(=O)COS(C)(=O)=O
InChIInChI=1S/C30H39FO8S/c1-18-14-23-22-11-10-20-15-21(32)12-13-27(20,2)29(22,31)24(33)16-28(23,3)30(18,25(34)17-38-40(4,36)37)39-26(35)19-8-6-5-7-9-19/h5-9,18,20,22-24,33H,10-17H2,1-4H3/t18-,20+,22-,23-,24-,27-,28-,29-,30-/m0/s1
InChIKeyDICWEHJORMGXLG-XVQXTEIBSA-N
XLogP4.05
TPSA124.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.70
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(5R,8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-(2-methylsulfonyloxyacetyl)-3-oxo-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(5R,8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-(2-methylsulfonyloxyacetyl)-3-oxo-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] benzoate?
The IUPAC name of [(5R,8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-(2-methylsulfonyloxyacetyl)-3-oxo-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] benzoate (CID 88715504) is [(5R,8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-(2-methylsulfonyloxyacetyl)-3-oxo-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] benzoate.
What is the SMILES notation for [(5R,8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-(2-methylsulfonyloxyacetyl)-3-oxo-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] benzoate?
The canonical SMILES for [(5R,8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-(2-methylsulfonyloxyacetyl)-3-oxo-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] benzoate is C[C@H]1C[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccccc1)C(=O)COS(C)(=O)=O.
What is the InChIKey of [(5R,8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-(2-methylsulfonyloxyacetyl)-3-oxo-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] benzoate?
The InChIKey is DICWEHJORMGXLG-XVQXTEIBSA-N. The full InChI is InChI=1S/C30H39FO8S/c1-18-14-23-22-11-10-20-15-21(32)12-13-27(20,2)29(22,31)24(33)16-28(23,3)30(18,25(34)17-38-40(4,36)37)39-26(35)19-8-6-5-7-9-19/h5-9,18,20,22-24,33H,10-17H2,1-4H3/t18-,20+,22-,23-,24-,27-,28-,29-,30-/m0/s1.
What are the key properties of [(5R,8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-(2-methylsulfonyloxyacetyl)-3-oxo-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] benzoate?
[(5R,8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-(2-methylsulfonyloxyacetyl)-3-oxo-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] benzoate has a molecular weight of 578.70 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-(2-methylsulfonyloxyacetyl)-3-oxo-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] benzoate is sourced from PubChem (CID 88715504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).