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

C27H43FO2Si — CID 70133953

IUPAC2-[(8R,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14-decahydrocyclopenta[a]phenanthren-17-ylidene]-2-fluoroethanol
SMILESCC(C)(C)[Si](C)(C)OC1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=C(F)CO)C=C[C@@H]32)C1
InChIInChI=1S/C27H43FO2Si/c1-25(2,3)31(6,7)30-19-12-14-26(4)18(16-19)8-9-20-21-10-11-23(24(28)17-29)27(21,5)15-13-22(20)26/h8,10-11,19-22,29H,9,12-17H2,1-7H3/t19?,20-,21-,22-,26-,27-/m0/s1
InChIKeyORPASHIDPXZIBQ-YUQXCVLESA-N
MW446.72 g/mol
LogP7.33
Rot. Bonds3

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

2-[(8R,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14-decahydrocyclopenta[a]phenanthren-17-ylidene]-2-fluoroethanol (PubChem CID 70133953) has the molecular formula C27H43FO2Si and a molecular weight of 446.72 g/mol. Its IUPAC name is 2-[(8R,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14-decahydrocyclopenta[a]phenanthren-17-ylidene]-2-fluoroethanol.

Molecular Properties

Compound Name2-[(8R,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14-decahydrocyclopenta[a]phenanthren-17-ylidene]-2-fluoroethanol
PubChem CID70133953
Molecular FormulaC27H43FO2Si
Molecular Weight446.72 g/mol
Exact Mass446.30
IUPAC Name2-[(8R,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14-decahydrocyclopenta[a]phenanthren-17-ylidene]-2-fluoroethanol
SMILESCC(C)(C)[Si](C)(C)OC1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=C(F)CO)C=C[C@@H]32)C1
InChIInChI=1S/C27H43FO2Si/c1-25(2,3)31(6,7)30-19-12-14-26(4)18(16-19)8-9-20-21-10-11-23(24(28)17-29)27(21,5)15-13-22(20)26/h8,10-11,19-22,29H,9,12-17H2,1-7H3/t19?,20-,21-,22-,26-,27-/m0/s1
InChIKeyORPASHIDPXZIBQ-YUQXCVLESA-N
XLogP7.33
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.72
LogP ≤ 57.33
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-[(8R,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14-decahydrocyclopenta[a]phenanthren-17-ylidene]-2-fluoroethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(8R,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14-decahydrocyclopenta[a]phenanthren-17-ylidene]-2-fluoroethanol?
The IUPAC name of 2-[(8R,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14-decahydrocyclopenta[a]phenanthren-17-ylidene]-2-fluoroethanol (CID 70133953) is 2-[(8R,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14-decahydrocyclopenta[a]phenanthren-17-ylidene]-2-fluoroethanol.
What is the SMILES notation for 2-[(8R,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14-decahydrocyclopenta[a]phenanthren-17-ylidene]-2-fluoroethanol?
The canonical SMILES for 2-[(8R,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14-decahydrocyclopenta[a]phenanthren-17-ylidene]-2-fluoroethanol is CC(C)(C)[Si](C)(C)OC1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=C(F)CO)C=C[C@@H]32)C1.
What is the InChIKey of 2-[(8R,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14-decahydrocyclopenta[a]phenanthren-17-ylidene]-2-fluoroethanol?
The InChIKey is ORPASHIDPXZIBQ-YUQXCVLESA-N. The full InChI is InChI=1S/C27H43FO2Si/c1-25(2,3)31(6,7)30-19-12-14-26(4)18(16-19)8-9-20-21-10-11-23(24(28)17-29)27(21,5)15-13-22(20)26/h8,10-11,19-22,29H,9,12-17H2,1-7H3/t19?,20-,21-,22-,26-,27-/m0/s1.
What are the key properties of 2-[(8R,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14-decahydrocyclopenta[a]phenanthren-17-ylidene]-2-fluoroethanol?
2-[(8R,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14-decahydrocyclopenta[a]phenanthren-17-ylidene]-2-fluoroethanol has a molecular weight of 446.72 g/mol, XLogP of 7.33, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8R,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14-decahydrocyclopenta[a]phenanthren-17-ylidene]-2-fluoroethanol is sourced from PubChem (CID 70133953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).