ethyl (E,2S,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-2-methylhex-3-enoate

C40H69FO4Si2 — CID 10484769

IUPACethyl (E,2S,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-2-methylhex-3-enoate
SMILESCCOC(=O)[C@@](C)(F)/C=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/C40H69FO4Si2/c1-16-43-35(42)39(10,41)24-21-27(2)31-19-20-32-30-18-17-28-25-29(44-46(12,13)36(3,4)5)26-34(45-47(14,15)37(6,7)8)40(28,11)33(30)22-23-38(31,32)9/h17-18,21,24,27,29,31-34H,16,19-20,22-23,25-26H2,1-15H3/b24-21+/t27-,29-,31-,32+,33+,34+,38-,39+,40+/m1/s1
InChIKeyNJZPKSUBOGOHIZ-KPMMOHHTSA-N
MW689.16 g/mol
LogP11.36
Rot. Bonds9

About ethyl (E,2S,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-2-methylhex-3-enoate

ethyl (E,2S,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-2-methylhex-3-enoate (PubChem CID 10484769) has the molecular formula C40H69FO4Si2 and a molecular weight of 689.16 g/mol. Its IUPAC name is ethyl (E,2S,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-2-methylhex-3-enoate.

Molecular Properties

Compound Nameethyl (E,2S,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-2-methylhex-3-enoate
PubChem CID10484769
Molecular FormulaC40H69FO4Si2
Molecular Weight689.16 g/mol
Exact Mass688.47
IUPAC Nameethyl (E,2S,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-2-methylhex-3-enoate
SMILESCCOC(=O)[C@@](C)(F)/C=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/C40H69FO4Si2/c1-16-43-35(42)39(10,41)24-21-27(2)31-19-20-32-30-18-17-28-25-29(44-46(12,13)36(3,4)5)26-34(45-47(14,15)37(6,7)8)40(28,11)33(30)22-23-38(31,32)9/h17-18,21,24,27,29,31-34H,16,19-20,22-23,25-26H2,1-15H3/b24-21+/t27-,29-,31-,32+,33+,34+,38-,39+,40+/m1/s1
InChIKeyNJZPKSUBOGOHIZ-KPMMOHHTSA-N
XLogP11.36
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.16
LogP ≤ 511.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (E,2S,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-2-methylhex-3-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (E,2S,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-2-methylhex-3-enoate?
The IUPAC name of ethyl (E,2S,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-2-methylhex-3-enoate (CID 10484769) is ethyl (E,2S,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-2-methylhex-3-enoate.
What is the SMILES notation for ethyl (E,2S,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-2-methylhex-3-enoate?
The canonical SMILES for ethyl (E,2S,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-2-methylhex-3-enoate is CCOC(=O)[C@@](C)(F)/C=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 (E,2S,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-2-methylhex-3-enoate?
The InChIKey is NJZPKSUBOGOHIZ-KPMMOHHTSA-N. The full InChI is InChI=1S/C40H69FO4Si2/c1-16-43-35(42)39(10,41)24-21-27(2)31-19-20-32-30-18-17-28-25-29(44-46(12,13)36(3,4)5)26-34(45-47(14,15)37(6,7)8)40(28,11)33(30)22-23-38(31,32)9/h17-18,21,24,27,29,31-34H,16,19-20,22-23,25-26H2,1-15H3/b24-21+/t27-,29-,31-,32+,33+,34+,38-,39+,40+/m1/s1.
What are the key properties of ethyl (E,2S,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-2-methylhex-3-enoate?
ethyl (E,2S,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-2-methylhex-3-enoate has a molecular weight of 689.16 g/mol, XLogP of 11.36, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,2S,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-2-methylhex-3-enoate is sourced from PubChem (CID 10484769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).