[(2R)-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)-5,5-difluoro-6-methylheptyl] 4-methylbenzenesulfonate

C48H74F2O9S — CID 13189269

IUPAC[(2R)-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)-5,5-difluoro-6-methylheptyl] 4-methylbenzenesulfonate
SMILESCCOC(C)OC(C)(C)C(F)(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/C48H74F2O9S/c1-8-53-33(3)59-45(4,5)48(49,50)26-23-34(31-56-60(51,52)37-18-15-32(2)16-19-37)39-21-22-40-38-20-17-35-29-36(57-43-13-9-11-27-54-43)30-42(58-44-14-10-12-28-55-44)47(35,7)41(38)24-25-46(39,40)6/h15-19,33-34,36,38-44H,8-14,20-31H2,1-7H3/t33?,34-,36+,38-,39+,40-,41-,42-,43?,44?,46+,47-/m0/s1
InChIKeyLCEYCYGXVBUWHM-CASBZPSFSA-N
MW865.17 g/mol
LogP10.92
Rot. Bonds17

About [(2R)-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)-5,5-difluoro-6-methylheptyl] 4-methylbenzenesulfonate

[(2R)-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)-5,5-difluoro-6-methylheptyl] 4-methylbenzenesulfonate (PubChem CID 13189269) has the molecular formula C48H74F2O9S and a molecular weight of 865.17 g/mol. Its IUPAC name is [(2R)-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)-5,5-difluoro-6-methylheptyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R)-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)-5,5-difluoro-6-methylheptyl] 4-methylbenzenesulfonate
PubChem CID13189269
Molecular FormulaC48H74F2O9S
Molecular Weight865.17 g/mol
Exact Mass864.50
IUPAC Name[(2R)-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)-5,5-difluoro-6-methylheptyl] 4-methylbenzenesulfonate
SMILESCCOC(C)OC(C)(C)C(F)(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/C48H74F2O9S/c1-8-53-33(3)59-45(4,5)48(49,50)26-23-34(31-56-60(51,52)37-18-15-32(2)16-19-37)39-21-22-40-38-20-17-35-29-36(57-43-13-9-11-27-54-43)30-42(58-44-14-10-12-28-55-44)47(35,7)41(38)24-25-46(39,40)6/h15-19,33-34,36,38-44H,8-14,20-31H2,1-7H3/t33?,34-,36+,38-,39+,40-,41-,42-,43?,44?,46+,47-/m0/s1
InChIKeyLCEYCYGXVBUWHM-CASBZPSFSA-N
XLogP10.92
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.17
LogP ≤ 510.92
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)-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)-5,5-difluoro-6-methylheptyl] 4-methylbenzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R)-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)-5,5-difluoro-6-methylheptyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2R)-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)-5,5-difluoro-6-methylheptyl] 4-methylbenzenesulfonate (CID 13189269) is [(2R)-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)-5,5-difluoro-6-methylheptyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R)-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)-5,5-difluoro-6-methylheptyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2R)-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)-5,5-difluoro-6-methylheptyl] 4-methylbenzenesulfonate is CCOC(C)OC(C)(C)C(F)(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)-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)-5,5-difluoro-6-methylheptyl] 4-methylbenzenesulfonate?
The InChIKey is LCEYCYGXVBUWHM-CASBZPSFSA-N. The full InChI is InChI=1S/C48H74F2O9S/c1-8-53-33(3)59-45(4,5)48(49,50)26-23-34(31-56-60(51,52)37-18-15-32(2)16-19-37)39-21-22-40-38-20-17-35-29-36(57-43-13-9-11-27-54-43)30-42(58-44-14-10-12-28-55-44)47(35,7)41(38)24-25-46(39,40)6/h15-19,33-34,36,38-44H,8-14,20-31H2,1-7H3/t33?,34-,36+,38-,39+,40-,41-,42-,43?,44?,46+,47-/m0/s1.
What are the key properties of [(2R)-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)-5,5-difluoro-6-methylheptyl] 4-methylbenzenesulfonate?
[(2R)-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)-5,5-difluoro-6-methylheptyl] 4-methylbenzenesulfonate has a molecular weight of 865.17 g/mol, XLogP of 10.92, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-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)-5,5-difluoro-6-methylheptyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 13189269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).