[2-[(8S,9S,10R,13S,14S,17S)-6-fluoro-16,17-dihydroxy-10,13-dimethyl-3-oxo-11-trimethylsilyloxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate

C26H39FO7Si — CID 70637638

IUPAC[2-[(8S,9S,10R,13S,14S,17S)-6-fluoro-16,17-dihydroxy-10,13-dimethyl-3-oxo-11-trimethylsilyloxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)[C@@]1(O)C(O)C[C@H]2[C@@H]3CC(F)C4=CC(=O)CC[C@]4(C)[C@H]3C(O[Si](C)(C)C)C[C@@]21C
InChIInChI=1S/C26H39FO7Si/c1-14(28)33-13-22(31)26(32)21(30)11-17-16-10-19(27)18-9-15(29)7-8-24(18,2)23(16)20(12-25(17,26)3)34-35(4,5)6/h9,16-17,19-21,23,30,32H,7-8,10-13H2,1-6H3/t16-,17-,19?,20?,21?,23+,24-,25-,26-/m0/s1
InChIKeyWOWYQATYEBBWLN-PWIUSCIISA-N
MW510.68 g/mol
LogP3.13
Rot. Bonds5

About [2-[(8S,9S,10R,13S,14S,17S)-6-fluoro-16,17-dihydroxy-10,13-dimethyl-3-oxo-11-trimethylsilyloxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate

[2-[(8S,9S,10R,13S,14S,17S)-6-fluoro-16,17-dihydroxy-10,13-dimethyl-3-oxo-11-trimethylsilyloxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate (PubChem CID 70637638) has the molecular formula C26H39FO7Si and a molecular weight of 510.68 g/mol. Its IUPAC name is [2-[(8S,9S,10R,13S,14S,17S)-6-fluoro-16,17-dihydroxy-10,13-dimethyl-3-oxo-11-trimethylsilyloxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[(8S,9S,10R,13S,14S,17S)-6-fluoro-16,17-dihydroxy-10,13-dimethyl-3-oxo-11-trimethylsilyloxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
PubChem CID70637638
Molecular FormulaC26H39FO7Si
Molecular Weight510.68 g/mol
Exact Mass510.24
IUPAC Name[2-[(8S,9S,10R,13S,14S,17S)-6-fluoro-16,17-dihydroxy-10,13-dimethyl-3-oxo-11-trimethylsilyloxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)[C@@]1(O)C(O)C[C@H]2[C@@H]3CC(F)C4=CC(=O)CC[C@]4(C)[C@H]3C(O[Si](C)(C)C)C[C@@]21C
InChIInChI=1S/C26H39FO7Si/c1-14(28)33-13-22(31)26(32)21(30)11-17-16-10-19(27)18-9-15(29)7-8-24(18,2)23(16)20(12-25(17,26)3)34-35(4,5)6/h9,16-17,19-21,23,30,32H,7-8,10-13H2,1-6H3/t16-,17-,19?,20?,21?,23+,24-,25-,26-/m0/s1
InChIKeyWOWYQATYEBBWLN-PWIUSCIISA-N
XLogP3.13
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.68
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-[(8S,9S,10R,13S,14S,17S)-6-fluoro-16,17-dihydroxy-10,13-dimethyl-3-oxo-11-trimethylsilyloxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate with MolForge

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Related Compounds

(6S,8S,9S,10R,11S,13S,14S,16R,17S)-17-(2-chloroacetyl)-6-fluoro-11,16,17-trihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 88831537
[2-[(4R,8S,9S,11S,13R,19S)-19-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-8-yl]-2-oxoethyl] acetate
CID 23267081
(6S,8R,9S,10R,13S,14S,16R,17S)-6-fluoro-16,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 12850114
[2-[(6S,10R,13S,16R,17S)-6-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 158520935
(6S,8S,9S,10R,11S,13S,14S,16R,17S)-17-(2-chloroacetyl)-11,16,17-trihydroxy-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 88831894
[2-[(6R,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 99568418
[2-(19-fluoro-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-8-yl)-2-oxoethyl] acetate
CID 18136
(6S,17R)-6-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11840033
[2-(6-acetyloxy-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate
CID 6431891
[2-oxo-2-[(10R,13S,16R,17S)-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethyl] acetate
CID 157499837
[2-[(8S,9S,10R,11S,13S,14S,16R,17R)-16-ethyl-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 18594068
[2-[(6R,8S,9S,10R,13S,14S,17S)-6-fluoro-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 10982031

Frequently Asked Questions

What is the IUPAC name of [2-[(8S,9S,10R,13S,14S,17S)-6-fluoro-16,17-dihydroxy-10,13-dimethyl-3-oxo-11-trimethylsilyloxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
The IUPAC name of [2-[(8S,9S,10R,13S,14S,17S)-6-fluoro-16,17-dihydroxy-10,13-dimethyl-3-oxo-11-trimethylsilyloxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate (CID 70637638) is [2-[(8S,9S,10R,13S,14S,17S)-6-fluoro-16,17-dihydroxy-10,13-dimethyl-3-oxo-11-trimethylsilyloxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[(8S,9S,10R,13S,14S,17S)-6-fluoro-16,17-dihydroxy-10,13-dimethyl-3-oxo-11-trimethylsilyloxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
The canonical SMILES for [2-[(8S,9S,10R,13S,14S,17S)-6-fluoro-16,17-dihydroxy-10,13-dimethyl-3-oxo-11-trimethylsilyloxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate is CC(=O)OCC(=O)[C@@]1(O)C(O)C[C@H]2[C@@H]3CC(F)C4=CC(=O)CC[C@]4(C)[C@H]3C(O[Si](C)(C)C)C[C@@]21C.
What is the InChIKey of [2-[(8S,9S,10R,13S,14S,17S)-6-fluoro-16,17-dihydroxy-10,13-dimethyl-3-oxo-11-trimethylsilyloxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
The InChIKey is WOWYQATYEBBWLN-PWIUSCIISA-N. The full InChI is InChI=1S/C26H39FO7Si/c1-14(28)33-13-22(31)26(32)21(30)11-17-16-10-19(27)18-9-15(29)7-8-24(18,2)23(16)20(12-25(17,26)3)34-35(4,5)6/h9,16-17,19-21,23,30,32H,7-8,10-13H2,1-6H3/t16-,17-,19?,20?,21?,23+,24-,25-,26-/m0/s1.
What are the key properties of [2-[(8S,9S,10R,13S,14S,17S)-6-fluoro-16,17-dihydroxy-10,13-dimethyl-3-oxo-11-trimethylsilyloxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
[2-[(8S,9S,10R,13S,14S,17S)-6-fluoro-16,17-dihydroxy-10,13-dimethyl-3-oxo-11-trimethylsilyloxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate has a molecular weight of 510.68 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(8S,9S,10R,13S,14S,17S)-6-fluoro-16,17-dihydroxy-10,13-dimethyl-3-oxo-11-trimethylsilyloxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate is sourced from PubChem (CID 70637638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).