[(2R,5S)-2-[(1S,3R,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-1,3-bis(oxan-2-yloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-(1-ethoxyethoxy)-5-fluoro-6-methylheptyl] 4-methylbenzenesulfonate

C48H75FO9S — CID 18605984

IUPAC[(2R,5S)-2-[(1S,3R,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-1,3-bis(oxan-2-yloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-(1-ethoxyethoxy)-5-fluoro-6-methylheptyl] 4-methylbenzenesulfonate
SMILESCCOC(C)OC(C)(C)[C@@H](F)CC[C@@H](COS(=O)(=O)c1ccc(C)cc1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC5CCCCO5)C[C@H](OC5CCCCO5)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C48H75FO9S/c1-8-52-33(3)58-46(4,5)42(49)24-17-34(31-55-59(50,51)37-19-15-32(2)16-20-37)39-22-23-40-38-21-18-35-29-36(56-44-13-9-11-27-53-44)30-43(57-45-14-10-12-28-54-45)48(35,7)41(38)25-26-47(39,40)6/h15-16,18-20,33-34,36,38-45H,8-14,17,21-31H2,1-7H3/t33?,34-,36+,38-,39+,40-,41-,42-,43-,44?,45?,47+,48-/m0/s1
InChIKeySCIJKBZFVDHRBJ-MZUOTRAHSA-N
MW847.18 g/mol
LogP10.63
Rot. Bonds17

About [(2R,5S)-2-[(1S,3R,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-1,3-bis(oxan-2-yloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-(1-ethoxyethoxy)-5-fluoro-6-methylheptyl] 4-methylbenzenesulfonate

[(2R,5S)-2-[(1S,3R,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-1,3-bis(oxan-2-yloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-(1-ethoxyethoxy)-5-fluoro-6-methylheptyl] 4-methylbenzenesulfonate (PubChem CID 18605984) has the molecular formula C48H75FO9S and a molecular weight of 847.18 g/mol. Its IUPAC name is [(2R,5S)-2-[(1S,3R,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-1,3-bis(oxan-2-yloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-(1-ethoxyethoxy)-5-fluoro-6-methylheptyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R,5S)-2-[(1S,3R,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-1,3-bis(oxan-2-yloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-(1-ethoxyethoxy)-5-fluoro-6-methylheptyl] 4-methylbenzenesulfonate
PubChem CID18605984
Molecular FormulaC48H75FO9S
Molecular Weight847.18 g/mol
Exact Mass846.51
IUPAC Name[(2R,5S)-2-[(1S,3R,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-1,3-bis(oxan-2-yloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-(1-ethoxyethoxy)-5-fluoro-6-methylheptyl] 4-methylbenzenesulfonate
SMILESCCOC(C)OC(C)(C)[C@@H](F)CC[C@@H](COS(=O)(=O)c1ccc(C)cc1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC5CCCCO5)C[C@H](OC5CCCCO5)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C48H75FO9S/c1-8-52-33(3)58-46(4,5)42(49)24-17-34(31-55-59(50,51)37-19-15-32(2)16-20-37)39-22-23-40-38-21-18-35-29-36(56-44-13-9-11-27-53-44)30-43(57-45-14-10-12-28-54-45)48(35,7)41(38)25-26-47(39,40)6/h15-16,18-20,33-34,36,38-45H,8-14,17,21-31H2,1-7H3/t33?,34-,36+,38-,39+,40-,41-,42-,43-,44?,45?,47+,48-/m0/s1
InChIKeySCIJKBZFVDHRBJ-MZUOTRAHSA-N
XLogP10.63
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.18
LogP ≤ 510.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(2R,5S)-2-[(1S,3R,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-1,3-bis(oxan-2-yloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-(1-ethoxyethoxy)-5-fluoro-6-methylheptyl] 4-methylbenzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,5S)-2-[(1S,3R,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-1,3-bis(oxan-2-yloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-(1-ethoxyethoxy)-5-fluoro-6-methylheptyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2R,5S)-2-[(1S,3R,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-1,3-bis(oxan-2-yloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-(1-ethoxyethoxy)-5-fluoro-6-methylheptyl] 4-methylbenzenesulfonate (CID 18605984) is [(2R,5S)-2-[(1S,3R,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-1,3-bis(oxan-2-yloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-(1-ethoxyethoxy)-5-fluoro-6-methylheptyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R,5S)-2-[(1S,3R,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-1,3-bis(oxan-2-yloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-(1-ethoxyethoxy)-5-fluoro-6-methylheptyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2R,5S)-2-[(1S,3R,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-1,3-bis(oxan-2-yloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-(1-ethoxyethoxy)-5-fluoro-6-methylheptyl] 4-methylbenzenesulfonate is CCOC(C)OC(C)(C)[C@@H](F)CC[C@@H](COS(=O)(=O)c1ccc(C)cc1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC5CCCCO5)C[C@H](OC5CCCCO5)[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of [(2R,5S)-2-[(1S,3R,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-1,3-bis(oxan-2-yloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-(1-ethoxyethoxy)-5-fluoro-6-methylheptyl] 4-methylbenzenesulfonate?
The InChIKey is SCIJKBZFVDHRBJ-MZUOTRAHSA-N. The full InChI is InChI=1S/C48H75FO9S/c1-8-52-33(3)58-46(4,5)42(49)24-17-34(31-55-59(50,51)37-19-15-32(2)16-20-37)39-22-23-40-38-21-18-35-29-36(56-44-13-9-11-27-53-44)30-43(57-45-14-10-12-28-54-45)48(35,7)41(38)25-26-47(39,40)6/h15-16,18-20,33-34,36,38-45H,8-14,17,21-31H2,1-7H3/t33?,34-,36+,38-,39+,40-,41-,42-,43-,44?,45?,47+,48-/m0/s1.
What are the key properties of [(2R,5S)-2-[(1S,3R,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-1,3-bis(oxan-2-yloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-(1-ethoxyethoxy)-5-fluoro-6-methylheptyl] 4-methylbenzenesulfonate?
[(2R,5S)-2-[(1S,3R,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-1,3-bis(oxan-2-yloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-(1-ethoxyethoxy)-5-fluoro-6-methylheptyl] 4-methylbenzenesulfonate has a molecular weight of 847.18 g/mol, XLogP of 10.63, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5S)-2-[(1S,3R,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-1,3-bis(oxan-2-yloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-(1-ethoxyethoxy)-5-fluoro-6-methylheptyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 18605984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).