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

C26H43FO2Si — CID 70133232

IUPAC2-[(3S,8R,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-2-fluoroethanol
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC[C@H]2C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=C(F)CO)CC[C@@H]32)C1
InChIInChI=1S/C26H43FO2Si/c1-25(2,3)30(5,6)29-18-8-10-19-17(15-18)7-9-21-20(19)13-14-26(4)22(21)11-12-23(26)24(27)16-28/h7,18-22,28H,8-16H2,1-6H3/t18-,19-,20+,21+,22-,26-/m0/s1
InChIKeyLXAGSSZUKIEPHG-PKLLIKTFSA-N
MW434.71 g/mol
LogP7.17
Rot. Bonds3

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

2-[(3S,8R,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-2-fluoroethanol (PubChem CID 70133232) has the molecular formula C26H43FO2Si and a molecular weight of 434.71 g/mol. Its IUPAC name is 2-[(3S,8R,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-2-fluoroethanol.

Molecular Properties

Compound Name2-[(3S,8R,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-2-fluoroethanol
PubChem CID70133232
Molecular FormulaC26H43FO2Si
Molecular Weight434.71 g/mol
Exact Mass434.30
IUPAC Name2-[(3S,8R,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-2-fluoroethanol
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC[C@H]2C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=C(F)CO)CC[C@@H]32)C1
InChIInChI=1S/C26H43FO2Si/c1-25(2,3)30(5,6)29-18-8-10-19-17(15-18)7-9-21-20(19)13-14-26(4)22(21)11-12-23(26)24(27)16-28/h7,18-22,28H,8-16H2,1-6H3/t18-,19-,20+,21+,22-,26-/m0/s1
InChIKeyLXAGSSZUKIEPHG-PKLLIKTFSA-N
XLogP7.17
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.71
LogP ≤ 57.17
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,8R,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-2-fluoroethanol?
The IUPAC name of 2-[(3S,8R,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-2-fluoroethanol (CID 70133232) is 2-[(3S,8R,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-2-fluoroethanol.
What is the SMILES notation for 2-[(3S,8R,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-2-fluoroethanol?
The canonical SMILES for 2-[(3S,8R,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-2-fluoroethanol is CC(C)(C)[Si](C)(C)O[C@H]1CC[C@H]2C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=C(F)CO)CC[C@@H]32)C1.
What is the InChIKey of 2-[(3S,8R,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-2-fluoroethanol?
The InChIKey is LXAGSSZUKIEPHG-PKLLIKTFSA-N. The full InChI is InChI=1S/C26H43FO2Si/c1-25(2,3)30(5,6)29-18-8-10-19-17(15-18)7-9-21-20(19)13-14-26(4)22(21)11-12-23(26)24(27)16-28/h7,18-22,28H,8-16H2,1-6H3/t18-,19-,20+,21+,22-,26-/m0/s1.
What are the key properties of 2-[(3S,8R,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-2-fluoroethanol?
2-[(3S,8R,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-2-fluoroethanol has a molecular weight of 434.71 g/mol, XLogP of 7.17, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,8R,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-2-fluoroethanol is sourced from PubChem (CID 70133232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).