[2-[(8S,9R,10S,11R,13S,14S,16S,17R)-9-fluoro-10,13,16-trimethyl-3-oxo-17-[[(1R)-1-phenylethyl]carbamoyloxy]-11-trimethylsilyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate

C36H48FNO7Si — CID 58613244

IUPAC[2-[(8S,9R,10S,11R,13S,14S,16S,17R)-9-fluoro-10,13,16-trimethyl-3-oxo-17-[[(1R)-1-phenylethyl]carbamoyloxy]-11-trimethylsilyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)[C@@]1(OC(=O)N[C@H](C)c2ccccc2)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O[Si](C)(C)C)C[C@@]21C
InChIInChI=1S/C36H48FNO7Si/c1-22-18-29-28-15-14-26-19-27(40)16-17-33(26,4)35(28,37)31(45-46(6,7)8)20-34(29,5)36(22,30(41)21-43-24(3)39)44-32(42)38-23(2)25-12-10-9-11-13-25/h9-13,16-17,19,22-23,28-29,31H,14-15,18,20-21H2,1-8H3,(H,38,42)/t22-,23+,28-,29-,31+,33-,34-,35-,36-/m0/s1
InChIKeyASLCYDHECRXEEO-FBIZIORFSA-N
MW653.86 g/mol
LogP6.82
Rot. Bonds8

About [2-[(8S,9R,10S,11R,13S,14S,16S,17R)-9-fluoro-10,13,16-trimethyl-3-oxo-17-[[(1R)-1-phenylethyl]carbamoyloxy]-11-trimethylsilyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate

[2-[(8S,9R,10S,11R,13S,14S,16S,17R)-9-fluoro-10,13,16-trimethyl-3-oxo-17-[[(1R)-1-phenylethyl]carbamoyloxy]-11-trimethylsilyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate (PubChem CID 58613244) has the molecular formula C36H48FNO7Si and a molecular weight of 653.86 g/mol. Its IUPAC name is [2-[(8S,9R,10S,11R,13S,14S,16S,17R)-9-fluoro-10,13,16-trimethyl-3-oxo-17-[[(1R)-1-phenylethyl]carbamoyloxy]-11-trimethylsilyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[(8S,9R,10S,11R,13S,14S,16S,17R)-9-fluoro-10,13,16-trimethyl-3-oxo-17-[[(1R)-1-phenylethyl]carbamoyloxy]-11-trimethylsilyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
PubChem CID58613244
Molecular FormulaC36H48FNO7Si
Molecular Weight653.86 g/mol
Exact Mass653.32
IUPAC Name[2-[(8S,9R,10S,11R,13S,14S,16S,17R)-9-fluoro-10,13,16-trimethyl-3-oxo-17-[[(1R)-1-phenylethyl]carbamoyloxy]-11-trimethylsilyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)[C@@]1(OC(=O)N[C@H](C)c2ccccc2)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O[Si](C)(C)C)C[C@@]21C
InChIInChI=1S/C36H48FNO7Si/c1-22-18-29-28-15-14-26-19-27(40)16-17-33(26,4)35(28,37)31(45-46(6,7)8)20-34(29,5)36(22,30(41)21-43-24(3)39)44-32(42)38-23(2)25-12-10-9-11-13-25/h9-13,16-17,19,22-23,28-29,31H,14-15,18,20-21H2,1-8H3,(H,38,42)/t22-,23+,28-,29-,31+,33-,34-,35-,36-/m0/s1
InChIKeyASLCYDHECRXEEO-FBIZIORFSA-N
XLogP6.82
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.86
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-[(8S,9R,10S,11R,13S,14S,16S,17R)-9-fluoro-10,13,16-trimethyl-3-oxo-17-[[(1R)-1-phenylethyl]carbamoyloxy]-11-trimethylsilyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[(8S,9R,10S,11R,13S,14S,16S,17R)-9-fluoro-10,13,16-trimethyl-3-oxo-17-[[(1R)-1-phenylethyl]carbamoyloxy]-11-trimethylsilyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
The IUPAC name of [2-[(8S,9R,10S,11R,13S,14S,16S,17R)-9-fluoro-10,13,16-trimethyl-3-oxo-17-[[(1R)-1-phenylethyl]carbamoyloxy]-11-trimethylsilyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate (CID 58613244) is [2-[(8S,9R,10S,11R,13S,14S,16S,17R)-9-fluoro-10,13,16-trimethyl-3-oxo-17-[[(1R)-1-phenylethyl]carbamoyloxy]-11-trimethylsilyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[(8S,9R,10S,11R,13S,14S,16S,17R)-9-fluoro-10,13,16-trimethyl-3-oxo-17-[[(1R)-1-phenylethyl]carbamoyloxy]-11-trimethylsilyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
The canonical SMILES for [2-[(8S,9R,10S,11R,13S,14S,16S,17R)-9-fluoro-10,13,16-trimethyl-3-oxo-17-[[(1R)-1-phenylethyl]carbamoyloxy]-11-trimethylsilyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate is CC(=O)OCC(=O)[C@@]1(OC(=O)N[C@H](C)c2ccccc2)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O[Si](C)(C)C)C[C@@]21C.
What is the InChIKey of [2-[(8S,9R,10S,11R,13S,14S,16S,17R)-9-fluoro-10,13,16-trimethyl-3-oxo-17-[[(1R)-1-phenylethyl]carbamoyloxy]-11-trimethylsilyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
The InChIKey is ASLCYDHECRXEEO-FBIZIORFSA-N. The full InChI is InChI=1S/C36H48FNO7Si/c1-22-18-29-28-15-14-26-19-27(40)16-17-33(26,4)35(28,37)31(45-46(6,7)8)20-34(29,5)36(22,30(41)21-43-24(3)39)44-32(42)38-23(2)25-12-10-9-11-13-25/h9-13,16-17,19,22-23,28-29,31H,14-15,18,20-21H2,1-8H3,(H,38,42)/t22-,23+,28-,29-,31+,33-,34-,35-,36-/m0/s1.
What are the key properties of [2-[(8S,9R,10S,11R,13S,14S,16S,17R)-9-fluoro-10,13,16-trimethyl-3-oxo-17-[[(1R)-1-phenylethyl]carbamoyloxy]-11-trimethylsilyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
[2-[(8S,9R,10S,11R,13S,14S,16S,17R)-9-fluoro-10,13,16-trimethyl-3-oxo-17-[[(1R)-1-phenylethyl]carbamoyloxy]-11-trimethylsilyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate has a molecular weight of 653.86 g/mol, XLogP of 6.82, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(8S,9R,10S,11R,13S,14S,16S,17R)-9-fluoro-10,13,16-trimethyl-3-oxo-17-[[(1R)-1-phenylethyl]carbamoyloxy]-11-trimethylsilyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate is sourced from PubChem (CID 58613244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).