(3R,5R,8R,9R,10S,13S,14S,16R)-16-fluoro-3,13-dimethyl-3-trimethylsilyloxy-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one

C22H37FO2Si — CID 156680573

IUPAC(3R,5R,8R,9R,10S,13S,14S,16R)-16-fluoro-3,13-dimethyl-3-trimethylsilyloxy-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
SMILESC[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)[C@H](F)C[C@@H]32)C1
InChIInChI=1S/C22H37FO2Si/c1-21(25-26(3,4)5)10-8-15-14(13-21)6-7-17-16(15)9-11-22(2)18(17)12-19(23)20(22)24/h14-19H,6-13H2,1-5H3/t14-,15+,16-,17-,18+,19-,21-,22+/m1/s1
InChIKeyQYFUVQMPRACUSJ-WMCSDWRFSA-N
MW380.62 g/mol
LogP5.77
Rot. Bonds2

About (3R,5R,8R,9R,10S,13S,14S,16R)-16-fluoro-3,13-dimethyl-3-trimethylsilyloxy-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one

(3R,5R,8R,9R,10S,13S,14S,16R)-16-fluoro-3,13-dimethyl-3-trimethylsilyloxy-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one (PubChem CID 156680573) has the molecular formula C22H37FO2Si and a molecular weight of 380.62 g/mol. Its IUPAC name is (3R,5R,8R,9R,10S,13S,14S,16R)-16-fluoro-3,13-dimethyl-3-trimethylsilyloxy-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(3R,5R,8R,9R,10S,13S,14S,16R)-16-fluoro-3,13-dimethyl-3-trimethylsilyloxy-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
PubChem CID156680573
Molecular FormulaC22H37FO2Si
Molecular Weight380.62 g/mol
Exact Mass380.25
IUPAC Name(3R,5R,8R,9R,10S,13S,14S,16R)-16-fluoro-3,13-dimethyl-3-trimethylsilyloxy-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
SMILESC[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)[C@H](F)C[C@@H]32)C1
InChIInChI=1S/C22H37FO2Si/c1-21(25-26(3,4)5)10-8-15-14(13-21)6-7-17-16(15)9-11-22(2)18(17)12-19(23)20(22)24/h14-19H,6-13H2,1-5H3/t14-,15+,16-,17-,18+,19-,21-,22+/m1/s1
InChIKeyQYFUVQMPRACUSJ-WMCSDWRFSA-N
XLogP5.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.62
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3R,5R,8R,9R,10S,13S,14S,16R)-16-fluoro-3,13-dimethyl-3-trimethylsilyloxy-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,5R,8R,9R,10S,13S,14S,16R)-16-fluoro-3,13-dimethyl-3-trimethylsilyloxy-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
The IUPAC name of (3R,5R,8R,9R,10S,13S,14S,16R)-16-fluoro-3,13-dimethyl-3-trimethylsilyloxy-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one (CID 156680573) is (3R,5R,8R,9R,10S,13S,14S,16R)-16-fluoro-3,13-dimethyl-3-trimethylsilyloxy-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (3R,5R,8R,9R,10S,13S,14S,16R)-16-fluoro-3,13-dimethyl-3-trimethylsilyloxy-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
The canonical SMILES for (3R,5R,8R,9R,10S,13S,14S,16R)-16-fluoro-3,13-dimethyl-3-trimethylsilyloxy-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one is C[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)[C@H](F)C[C@@H]32)C1.
What is the InChIKey of (3R,5R,8R,9R,10S,13S,14S,16R)-16-fluoro-3,13-dimethyl-3-trimethylsilyloxy-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
The InChIKey is QYFUVQMPRACUSJ-WMCSDWRFSA-N. The full InChI is InChI=1S/C22H37FO2Si/c1-21(25-26(3,4)5)10-8-15-14(13-21)6-7-17-16(15)9-11-22(2)18(17)12-19(23)20(22)24/h14-19H,6-13H2,1-5H3/t14-,15+,16-,17-,18+,19-,21-,22+/m1/s1.
What are the key properties of (3R,5R,8R,9R,10S,13S,14S,16R)-16-fluoro-3,13-dimethyl-3-trimethylsilyloxy-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
(3R,5R,8R,9R,10S,13S,14S,16R)-16-fluoro-3,13-dimethyl-3-trimethylsilyloxy-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one has a molecular weight of 380.62 g/mol, XLogP of 5.77, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,8R,9R,10S,13S,14S,16R)-16-fluoro-3,13-dimethyl-3-trimethylsilyloxy-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 156680573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).