[2-[(10S,11S,13S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-methylpyridin-1-ium-3-carboxylate

C29H35FNO6+ — CID 18645625

IUPAC[2-[(10S,11S,13S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-methylpyridin-1-ium-3-carboxylate
SMILESC[C@@H]1CC2C3CCC4=CC(=O)C=C[C@]4(C)C3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)c1ccc[n+](C)c1
InChIInChI=1S/C29H35FNO6/c1-17-12-22-21-8-7-19-13-20(32)9-10-26(19,2)28(21,30)23(33)14-27(22,3)29(17,36)24(34)16-37-25(35)18-6-5-11-31(4)15-18/h5-6,9-11,13,15,17,21-23,33,36H,7-8,12,14,16H2,1-4H3/q+1/t17-,21?,22?,23+,26+,27+,28?,29+/m1/s1
InChIKeyDSMWNNILNMIQCS-QICIGVFPSA-N
MW512.60 g/mol
LogP2.58
Rot. Bonds4

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

[2-[(10S,11S,13S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-methylpyridin-1-ium-3-carboxylate (PubChem CID 18645625) has the molecular formula C29H35FNO6+ and a molecular weight of 512.60 g/mol. Its IUPAC name is [2-[(10S,11S,13S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-methylpyridin-1-ium-3-carboxylate.

Molecular Properties

Compound Name[2-[(10S,11S,13S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-methylpyridin-1-ium-3-carboxylate
PubChem CID18645625
Molecular FormulaC29H35FNO6+
Molecular Weight512.60 g/mol
Exact Mass512.24
IUPAC Name[2-[(10S,11S,13S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-methylpyridin-1-ium-3-carboxylate
SMILESC[C@@H]1CC2C3CCC4=CC(=O)C=C[C@]4(C)C3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)c1ccc[n+](C)c1
InChIInChI=1S/C29H35FNO6/c1-17-12-22-21-8-7-19-13-20(32)9-10-26(19,2)28(21,30)23(33)14-27(22,3)29(17,36)24(34)16-37-25(35)18-6-5-11-31(4)15-18/h5-6,9-11,13,15,17,21-23,33,36H,7-8,12,14,16H2,1-4H3/q+1/t17-,21?,22?,23+,26+,27+,28?,29+/m1/s1
InChIKeyDSMWNNILNMIQCS-QICIGVFPSA-N
XLogP2.58
TPSA104.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.60
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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

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Related Compounds

[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-(chloromethyl)benzoate
CID 68908928
ethane;[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 123133941
[2-[(8S,9R,10S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 5284539
[2-[(8S,10S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 91365153
[2-[(8S,9S,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 12526634
[2-[(8S,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 91884660
[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-hydroxyacetate
CID 164804442
[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanoate
CID 10049987
bis[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] dodecanedioate
CID 177465070
(8R,9S,10S,11S,13R,14R,16S,17S)-17-(2-aminoacetyl)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 124935817
[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] but-2-enoate
CID 165340224
2-[2-[2-(9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-2-oxoethoxy]acetic acid
CID 123998836

Frequently Asked Questions

What is the IUPAC name of [2-[(10S,11S,13S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-methylpyridin-1-ium-3-carboxylate?
The IUPAC name of [2-[(10S,11S,13S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-methylpyridin-1-ium-3-carboxylate (CID 18645625) is [2-[(10S,11S,13S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-methylpyridin-1-ium-3-carboxylate.
What is the SMILES notation for [2-[(10S,11S,13S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-methylpyridin-1-ium-3-carboxylate?
The canonical SMILES for [2-[(10S,11S,13S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-methylpyridin-1-ium-3-carboxylate is C[C@@H]1CC2C3CCC4=CC(=O)C=C[C@]4(C)C3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)c1ccc[n+](C)c1.
What is the InChIKey of [2-[(10S,11S,13S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-methylpyridin-1-ium-3-carboxylate?
The InChIKey is DSMWNNILNMIQCS-QICIGVFPSA-N. The full InChI is InChI=1S/C29H35FNO6/c1-17-12-22-21-8-7-19-13-20(32)9-10-26(19,2)28(21,30)23(33)14-27(22,3)29(17,36)24(34)16-37-25(35)18-6-5-11-31(4)15-18/h5-6,9-11,13,15,17,21-23,33,36H,7-8,12,14,16H2,1-4H3/q+1/t17-,21?,22?,23+,26+,27+,28?,29+/m1/s1.
What are the key properties of [2-[(10S,11S,13S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-methylpyridin-1-ium-3-carboxylate?
[2-[(10S,11S,13S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-methylpyridin-1-ium-3-carboxylate has a molecular weight of 512.60 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(10S,11S,13S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-methylpyridin-1-ium-3-carboxylate is sourced from PubChem (CID 18645625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).