2-[(7S,8R,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-7,10,13-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]-2-fluoroethanol

C28H47FO2Si — CID 70133367

IUPAC2-[(7S,8R,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-7,10,13-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]-2-fluoroethanol
SMILESC[C@@H]1C=C2CC(O[Si](C)(C)C(C)(C)C)CC[C@]2(C)[C@H]2CC[C@]3(C)C(=C(F)CO)CC[C@H]3[C@H]12
InChIInChI=1S/C28H47FO2Si/c1-18-15-19-16-20(31-32(7,8)26(2,3)4)11-13-27(19,5)23-12-14-28(6)21(24(29)17-30)9-10-22(28)25(18)23/h15,18,20,22-23,25,30H,9-14,16-17H2,1-8H3/t18-,20?,22+,23+,25+,27+,28-/m1/s1
InChIKeySGRSHHNPSXXAHO-LURJZAPYSA-N
MW462.77 g/mol
LogP7.80
Rot. Bonds3

About 2-[(7S,8R,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-7,10,13-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]-2-fluoroethanol

2-[(7S,8R,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-7,10,13-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]-2-fluoroethanol (PubChem CID 70133367) has the molecular formula C28H47FO2Si and a molecular weight of 462.77 g/mol. Its IUPAC name is 2-[(7S,8R,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-7,10,13-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]-2-fluoroethanol.

Molecular Properties

Compound Name2-[(7S,8R,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-7,10,13-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]-2-fluoroethanol
PubChem CID70133367
Molecular FormulaC28H47FO2Si
Molecular Weight462.77 g/mol
Exact Mass462.33
IUPAC Name2-[(7S,8R,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-7,10,13-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]-2-fluoroethanol
SMILESC[C@@H]1C=C2CC(O[Si](C)(C)C(C)(C)C)CC[C@]2(C)[C@H]2CC[C@]3(C)C(=C(F)CO)CC[C@H]3[C@H]12
InChIInChI=1S/C28H47FO2Si/c1-18-15-19-16-20(31-32(7,8)26(2,3)4)11-13-27(19,5)23-12-14-28(6)21(24(29)17-30)9-10-22(28)25(18)23/h15,18,20,22-23,25,30H,9-14,16-17H2,1-8H3/t18-,20?,22+,23+,25+,27+,28-/m1/s1
InChIKeySGRSHHNPSXXAHO-LURJZAPYSA-N
XLogP7.80
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.77
LogP ≤ 57.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(7S,8R,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-7,10,13-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]-2-fluoroethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(7S,8R,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-7,10,13-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]-2-fluoroethanol?
The IUPAC name of 2-[(7S,8R,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-7,10,13-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]-2-fluoroethanol (CID 70133367) is 2-[(7S,8R,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-7,10,13-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]-2-fluoroethanol.
What is the SMILES notation for 2-[(7S,8R,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-7,10,13-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]-2-fluoroethanol?
The canonical SMILES for 2-[(7S,8R,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-7,10,13-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]-2-fluoroethanol is C[C@@H]1C=C2CC(O[Si](C)(C)C(C)(C)C)CC[C@]2(C)[C@H]2CC[C@]3(C)C(=C(F)CO)CC[C@H]3[C@H]12.
What is the InChIKey of 2-[(7S,8R,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-7,10,13-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]-2-fluoroethanol?
The InChIKey is SGRSHHNPSXXAHO-LURJZAPYSA-N. The full InChI is InChI=1S/C28H47FO2Si/c1-18-15-19-16-20(31-32(7,8)26(2,3)4)11-13-27(19,5)23-12-14-28(6)21(24(29)17-30)9-10-22(28)25(18)23/h15,18,20,22-23,25,30H,9-14,16-17H2,1-8H3/t18-,20?,22+,23+,25+,27+,28-/m1/s1.
What are the key properties of 2-[(7S,8R,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-7,10,13-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]-2-fluoroethanol?
2-[(7S,8R,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-7,10,13-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]-2-fluoroethanol has a molecular weight of 462.77 g/mol, XLogP of 7.80, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7S,8R,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-7,10,13-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]-2-fluoroethanol is sourced from PubChem (CID 70133367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).