(2R)-2-[(2S,10R,13S,17R)-2-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-(1-ethoxyethoxy)-4,4-difluoro-6-methylheptan-1-ol

C37H66F2O4Si — CID 57011841

IUPAC(2R)-2-[(2S,10R,13S,17R)-2-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-(1-ethoxyethoxy)-4,4-difluoro-6-methylheptan-1-ol
SMILESCCOC(C)OC(C(C)C)C(F)(F)C[C@@H](CO)[C@H]1CCC2C3CC=C4CC[C@H](O[Si](C)(C)C(C)(C)C)C[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C37H66F2O4Si/c1-12-41-25(4)42-33(24(2)3)37(38,39)21-26(23-40)30-17-18-31-29-16-14-27-13-15-28(43-44(10,11)34(5,6)7)22-36(27,9)32(29)19-20-35(30,31)8/h14,24-26,28-33,40H,12-13,15-23H2,1-11H3/t25?,26-,28-,29?,30+,31?,32?,33?,35+,36-/m0/s1
InChIKeyGKLQBOMAPAWGAU-DBVOAFCESA-N
MW641.01 g/mol
LogP10.01
Rot. Bonds12

About (2R)-2-[(2S,10R,13S,17R)-2-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-(1-ethoxyethoxy)-4,4-difluoro-6-methylheptan-1-ol

(2R)-2-[(2S,10R,13S,17R)-2-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-(1-ethoxyethoxy)-4,4-difluoro-6-methylheptan-1-ol (PubChem CID 57011841) has the molecular formula C37H66F2O4Si and a molecular weight of 641.01 g/mol. Its IUPAC name is (2R)-2-[(2S,10R,13S,17R)-2-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-(1-ethoxyethoxy)-4,4-difluoro-6-methylheptan-1-ol.

Molecular Properties

Compound Name(2R)-2-[(2S,10R,13S,17R)-2-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-(1-ethoxyethoxy)-4,4-difluoro-6-methylheptan-1-ol
PubChem CID57011841
Molecular FormulaC37H66F2O4Si
Molecular Weight641.01 g/mol
Exact Mass640.47
IUPAC Name(2R)-2-[(2S,10R,13S,17R)-2-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-(1-ethoxyethoxy)-4,4-difluoro-6-methylheptan-1-ol
SMILESCCOC(C)OC(C(C)C)C(F)(F)C[C@@H](CO)[C@H]1CCC2C3CC=C4CC[C@H](O[Si](C)(C)C(C)(C)C)C[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C37H66F2O4Si/c1-12-41-25(4)42-33(24(2)3)37(38,39)21-26(23-40)30-17-18-31-29-16-14-27-13-15-28(43-44(10,11)34(5,6)7)22-36(27,9)32(29)19-20-35(30,31)8/h14,24-26,28-33,40H,12-13,15-23H2,1-11H3/t25?,26-,28-,29?,30+,31?,32?,33?,35+,36-/m0/s1
InChIKeyGKLQBOMAPAWGAU-DBVOAFCESA-N
XLogP10.01
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.01
LogP ≤ 510.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R)-2-[(2S,10R,13S,17R)-2-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-(1-ethoxyethoxy)-4,4-difluoro-6-methylheptan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2S,10R,13S,17R)-2-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-(1-ethoxyethoxy)-4,4-difluoro-6-methylheptan-1-ol?
The IUPAC name of (2R)-2-[(2S,10R,13S,17R)-2-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-(1-ethoxyethoxy)-4,4-difluoro-6-methylheptan-1-ol (CID 57011841) is (2R)-2-[(2S,10R,13S,17R)-2-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-(1-ethoxyethoxy)-4,4-difluoro-6-methylheptan-1-ol.
What is the SMILES notation for (2R)-2-[(2S,10R,13S,17R)-2-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-(1-ethoxyethoxy)-4,4-difluoro-6-methylheptan-1-ol?
The canonical SMILES for (2R)-2-[(2S,10R,13S,17R)-2-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-(1-ethoxyethoxy)-4,4-difluoro-6-methylheptan-1-ol is CCOC(C)OC(C(C)C)C(F)(F)C[C@@H](CO)[C@H]1CCC2C3CC=C4CC[C@H](O[Si](C)(C)C(C)(C)C)C[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of (2R)-2-[(2S,10R,13S,17R)-2-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-(1-ethoxyethoxy)-4,4-difluoro-6-methylheptan-1-ol?
The InChIKey is GKLQBOMAPAWGAU-DBVOAFCESA-N. The full InChI is InChI=1S/C37H66F2O4Si/c1-12-41-25(4)42-33(24(2)3)37(38,39)21-26(23-40)30-17-18-31-29-16-14-27-13-15-28(43-44(10,11)34(5,6)7)22-36(27,9)32(29)19-20-35(30,31)8/h14,24-26,28-33,40H,12-13,15-23H2,1-11H3/t25?,26-,28-,29?,30+,31?,32?,33?,35+,36-/m0/s1.
What are the key properties of (2R)-2-[(2S,10R,13S,17R)-2-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-(1-ethoxyethoxy)-4,4-difluoro-6-methylheptan-1-ol?
(2R)-2-[(2S,10R,13S,17R)-2-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-(1-ethoxyethoxy)-4,4-difluoro-6-methylheptan-1-ol has a molecular weight of 641.01 g/mol, XLogP of 10.01, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2S,10R,13S,17R)-2-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-(1-ethoxyethoxy)-4,4-difluoro-6-methylheptan-1-ol is sourced from PubChem (CID 57011841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).