ethyl (2R,5R)-5-[(1S,3R,9S,10R,13R,14R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-fluoro-3-hydroxy-2-methylhexanoate

C40H71FO5Si2 — CID 10055567

IUPACethyl (2R,5R)-5-[(1S,3R,9S,10R,13R,14R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-fluoro-3-hydroxy-2-methylhexanoate
SMILESCCOC(=O)[C@](C)(F)C(O)C[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C40H71FO5Si2/c1-16-44-35(43)40(11,41)33(42)23-26(2)30-19-20-31-29-18-17-27-24-28(45-47(12,13)36(3,4)5)25-34(46-48(14,15)37(6,7)8)39(27,10)32(29)21-22-38(30,31)9/h17-18,26,28,30-34,42H,16,19-25H2,1-15H3/t26-,28-,30-,31+,32+,33?,34+,38-,39+,40-/m1/s1
InChIKeyOXABYAUPCVOFDT-JPWQWQJBSA-N
MW707.17 g/mol
LogP10.55
Rot. Bonds10

About ethyl (2R,5R)-5-[(1S,3R,9S,10R,13R,14R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-fluoro-3-hydroxy-2-methylhexanoate

ethyl (2R,5R)-5-[(1S,3R,9S,10R,13R,14R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-fluoro-3-hydroxy-2-methylhexanoate (PubChem CID 10055567) has the molecular formula C40H71FO5Si2 and a molecular weight of 707.17 g/mol. Its IUPAC name is ethyl (2R,5R)-5-[(1S,3R,9S,10R,13R,14R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-fluoro-3-hydroxy-2-methylhexanoate.

Molecular Properties

Compound Nameethyl (2R,5R)-5-[(1S,3R,9S,10R,13R,14R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-fluoro-3-hydroxy-2-methylhexanoate
PubChem CID10055567
Molecular FormulaC40H71FO5Si2
Molecular Weight707.17 g/mol
Exact Mass706.48
IUPAC Nameethyl (2R,5R)-5-[(1S,3R,9S,10R,13R,14R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-fluoro-3-hydroxy-2-methylhexanoate
SMILESCCOC(=O)[C@](C)(F)C(O)C[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C40H71FO5Si2/c1-16-44-35(43)40(11,41)33(42)23-26(2)30-19-20-31-29-18-17-27-24-28(45-47(12,13)36(3,4)5)25-34(46-48(14,15)37(6,7)8)39(27,10)32(29)21-22-38(30,31)9/h17-18,26,28,30-34,42H,16,19-25H2,1-15H3/t26-,28-,30-,31+,32+,33?,34+,38-,39+,40-/m1/s1
InChIKeyOXABYAUPCVOFDT-JPWQWQJBSA-N
XLogP10.55
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.17
LogP ≤ 510.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (2R,5R)-5-[(1S,3R,9S,10R,13R,14R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-fluoro-3-hydroxy-2-methylhexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R,5R)-5-[(1S,3R,9S,10R,13R,14R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-fluoro-3-hydroxy-2-methylhexanoate?
The IUPAC name of ethyl (2R,5R)-5-[(1S,3R,9S,10R,13R,14R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-fluoro-3-hydroxy-2-methylhexanoate (CID 10055567) is ethyl (2R,5R)-5-[(1S,3R,9S,10R,13R,14R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-fluoro-3-hydroxy-2-methylhexanoate.
What is the SMILES notation for ethyl (2R,5R)-5-[(1S,3R,9S,10R,13R,14R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-fluoro-3-hydroxy-2-methylhexanoate?
The canonical SMILES for ethyl (2R,5R)-5-[(1S,3R,9S,10R,13R,14R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-fluoro-3-hydroxy-2-methylhexanoate is CCOC(=O)[C@](C)(F)C(O)C[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of ethyl (2R,5R)-5-[(1S,3R,9S,10R,13R,14R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-fluoro-3-hydroxy-2-methylhexanoate?
The InChIKey is OXABYAUPCVOFDT-JPWQWQJBSA-N. The full InChI is InChI=1S/C40H71FO5Si2/c1-16-44-35(43)40(11,41)33(42)23-26(2)30-19-20-31-29-18-17-27-24-28(45-47(12,13)36(3,4)5)25-34(46-48(14,15)37(6,7)8)39(27,10)32(29)21-22-38(30,31)9/h17-18,26,28,30-34,42H,16,19-25H2,1-15H3/t26-,28-,30-,31+,32+,33?,34+,38-,39+,40-/m1/s1.
What are the key properties of ethyl (2R,5R)-5-[(1S,3R,9S,10R,13R,14R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-fluoro-3-hydroxy-2-methylhexanoate?
ethyl (2R,5R)-5-[(1S,3R,9S,10R,13R,14R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-fluoro-3-hydroxy-2-methylhexanoate has a molecular weight of 707.17 g/mol, XLogP of 10.55, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,5R)-5-[(1S,3R,9S,10R,13R,14R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-fluoro-3-hydroxy-2-methylhexanoate is sourced from PubChem (CID 10055567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).