[(6R,8S,9S,10S,13S,14S,17R)-17-(2-chloroacetyl)-6-fluoro-1-hydroxy-10-(hydroxymethyl)-13-methyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate

C24H32ClFO6 — CID 118643981

IUPAC[(6R,8S,9S,10S,13S,14S,17R)-17-(2-chloroacetyl)-6-fluoro-1-hydroxy-10-(hydroxymethyl)-13-methyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate
SMILESCCC(=O)O[C@]1(C(=O)CCl)CC[C@H]2[C@H]3C[C@@H](F)C4=CC(=O)CC(O)[C@@]4(CO)[C@H]3CC[C@@]21C
InChIInChI=1S/C24H32ClFO6/c1-3-21(31)32-24(20(30)11-25)7-5-15-14-10-18(26)17-8-13(28)9-19(29)23(17,12-27)16(14)4-6-22(15,24)2/h8,14-16,18-19,27,29H,3-7,9-12H2,1-2H3/t14-,15+,16+,18-,19?,22+,23+,24+/m1/s1
InChIKeySOPBPMWNPNGAJP-LQAMPOIWSA-N
MW470.97 g/mol
LogP2.91
Rot. Bonds5

About [(6R,8S,9S,10S,13S,14S,17R)-17-(2-chloroacetyl)-6-fluoro-1-hydroxy-10-(hydroxymethyl)-13-methyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate

[(6R,8S,9S,10S,13S,14S,17R)-17-(2-chloroacetyl)-6-fluoro-1-hydroxy-10-(hydroxymethyl)-13-methyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate (PubChem CID 118643981) has the molecular formula C24H32ClFO6 and a molecular weight of 470.97 g/mol. Its IUPAC name is [(6R,8S,9S,10S,13S,14S,17R)-17-(2-chloroacetyl)-6-fluoro-1-hydroxy-10-(hydroxymethyl)-13-methyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate.

Molecular Properties

Compound Name[(6R,8S,9S,10S,13S,14S,17R)-17-(2-chloroacetyl)-6-fluoro-1-hydroxy-10-(hydroxymethyl)-13-methyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate
PubChem CID118643981
Molecular FormulaC24H32ClFO6
Molecular Weight470.97 g/mol
Exact Mass470.19
IUPAC Name[(6R,8S,9S,10S,13S,14S,17R)-17-(2-chloroacetyl)-6-fluoro-1-hydroxy-10-(hydroxymethyl)-13-methyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate
SMILESCCC(=O)O[C@]1(C(=O)CCl)CC[C@H]2[C@H]3C[C@@H](F)C4=CC(=O)CC(O)[C@@]4(CO)[C@H]3CC[C@@]21C
InChIInChI=1S/C24H32ClFO6/c1-3-21(31)32-24(20(30)11-25)7-5-15-14-10-18(26)17-8-13(28)9-19(29)23(17,12-27)16(14)4-6-22(15,24)2/h8,14-16,18-19,27,29H,3-7,9-12H2,1-2H3/t14-,15+,16+,18-,19?,22+,23+,24+/m1/s1
InChIKeySOPBPMWNPNGAJP-LQAMPOIWSA-N
XLogP2.91
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.97
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(6R,8S,9S,10S,13S,14S,17R)-17-(2-chloroacetyl)-6-fluoro-1-hydroxy-10-(hydroxymethyl)-13-methyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate with MolForge

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Related Compounds

[(8R,9S,10R,13S,14S,17R)-17-(2-chloroacetyl)-6-fluoro-10,13,16-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 88756857
[(8S,9S,10R,11S,13S,14S,17R)-17-(2-chloroacetyl)-11-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 12881379
[(8S,9S,10R,13S,14S,17R)-17-(2-chloroacetyl)-11-hydroxy-10,13-dimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 88826996
[(8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-17-propanoyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 70494403
[(1S,8R,9S,10S,13S,14S,17S)-10-(hydroxymethyl)-1,13,17-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 70628670
[(1S,6S,8S,9S,10S,13S,14S,17S)-10-formyl-1,6,13,17-tetramethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 88813024
(6S,8R,9S,10R,13S,14S,16S,17R)-17-(2-chloroacetyl)-6-fluoro-17-hydroxy-10,13,16-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 86738649
[(8R,9S,10R,13S,14S,17R)-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 141374104
(6S,8R,9S,10R,13S,14S,16S,17R)-17-(2-chloroacetyl)-6-fluoro-17-hydroxy-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one;propanoic acid
CID 86738646
[(5R,8S,10S,13S,14S,17R)-17-(2-chloroacetyl)-10,13-dimethyl-3-oxo-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 88715520
[2-[(8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-17-propanoyloxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
CID 67088388
(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

Frequently Asked Questions

What is the IUPAC name of [(6R,8S,9S,10S,13S,14S,17R)-17-(2-chloroacetyl)-6-fluoro-1-hydroxy-10-(hydroxymethyl)-13-methyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate?
The IUPAC name of [(6R,8S,9S,10S,13S,14S,17R)-17-(2-chloroacetyl)-6-fluoro-1-hydroxy-10-(hydroxymethyl)-13-methyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate (CID 118643981) is [(6R,8S,9S,10S,13S,14S,17R)-17-(2-chloroacetyl)-6-fluoro-1-hydroxy-10-(hydroxymethyl)-13-methyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate.
What is the SMILES notation for [(6R,8S,9S,10S,13S,14S,17R)-17-(2-chloroacetyl)-6-fluoro-1-hydroxy-10-(hydroxymethyl)-13-methyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate?
The canonical SMILES for [(6R,8S,9S,10S,13S,14S,17R)-17-(2-chloroacetyl)-6-fluoro-1-hydroxy-10-(hydroxymethyl)-13-methyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate is CCC(=O)O[C@]1(C(=O)CCl)CC[C@H]2[C@H]3C[C@@H](F)C4=CC(=O)CC(O)[C@@]4(CO)[C@H]3CC[C@@]21C.
What is the InChIKey of [(6R,8S,9S,10S,13S,14S,17R)-17-(2-chloroacetyl)-6-fluoro-1-hydroxy-10-(hydroxymethyl)-13-methyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate?
The InChIKey is SOPBPMWNPNGAJP-LQAMPOIWSA-N. The full InChI is InChI=1S/C24H32ClFO6/c1-3-21(31)32-24(20(30)11-25)7-5-15-14-10-18(26)17-8-13(28)9-19(29)23(17,12-27)16(14)4-6-22(15,24)2/h8,14-16,18-19,27,29H,3-7,9-12H2,1-2H3/t14-,15+,16+,18-,19?,22+,23+,24+/m1/s1.
What are the key properties of [(6R,8S,9S,10S,13S,14S,17R)-17-(2-chloroacetyl)-6-fluoro-1-hydroxy-10-(hydroxymethyl)-13-methyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate?
[(6R,8S,9S,10S,13S,14S,17R)-17-(2-chloroacetyl)-6-fluoro-1-hydroxy-10-(hydroxymethyl)-13-methyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate has a molecular weight of 470.97 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R,8S,9S,10S,13S,14S,17R)-17-(2-chloroacetyl)-6-fluoro-1-hydroxy-10-(hydroxymethyl)-13-methyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate is sourced from PubChem (CID 118643981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).