(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

C21H28ClFO5 — CID 88831537

IUPAC(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
SMILESC[C@]12CCC(=O)C=C1[C@@H](F)C[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1C[C@@H](O)[C@]2(O)C(=O)CCl
InChIInChI=1S/C21H28ClFO5/c1-19-4-3-10(24)5-13(19)14(23)6-11-12-7-16(26)21(28,17(27)9-22)20(12,2)8-15(25)18(11)19/h5,11-12,14-16,18,25-26,28H,3-4,6-9H2,1-2H3/t11-,12-,14-,15-,16+,18+,19-,20-,21-/m0/s1
InChIKeyYOUBKSCAVWZUPA-WREZKNJXSA-N
MW414.90 g/mol
LogP1.95
Rot. Bonds2

About (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

(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 (PubChem CID 88831537) has the molecular formula C21H28ClFO5 and a molecular weight of 414.90 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID88831537
Molecular FormulaC21H28ClFO5
Molecular Weight414.90 g/mol
Exact Mass414.16
IUPAC Name(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
SMILESC[C@]12CCC(=O)C=C1[C@@H](F)C[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1C[C@@H](O)[C@]2(O)C(=O)CCl
InChIInChI=1S/C21H28ClFO5/c1-19-4-3-10(24)5-13(19)14(23)6-11-12-7-16(26)21(28,17(27)9-22)20(12,2)8-15(25)18(11)19/h5,11-12,14-16,18,25-26,28H,3-4,6-9H2,1-2H3/t11-,12-,14-,15-,16+,18+,19-,20-,21-/m0/s1
InChIKeyYOUBKSCAVWZUPA-WREZKNJXSA-N
XLogP1.95
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.90
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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-[(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
(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
(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
(1S,2S,4R,8S,9S,11S,12S,13R,19S)-8-(2-chloro-2-fluoroacetyl)-19-fluoro-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one
CID 22800749
[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
(8S,9S,10R,11S,13S,14S,17S)-6-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 154092316
(8S,9S,10R,11S,13S,14S,17S)-6-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 70527419
(6R,8S,9S,10R,11S,13S,14S,17R)-6-fluoro-11-hydroxy-10,13-dimethyl-17-prop-1-en-2-yl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 68596962
(6R,8S,9S,10R,11S,13S,14S,17S)-17-(2-fluoroacetyl)-11,17-dihydroxy-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 99574497
[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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]12CCC(=O)C=C1[C@@H](F)C[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1C[C@@H](O)[C@]2(O)C(=O)CCl.
What is the InChIKey of (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?
The InChIKey is YOUBKSCAVWZUPA-WREZKNJXSA-N. The full InChI is InChI=1S/C21H28ClFO5/c1-19-4-3-10(24)5-13(19)14(23)6-11-12-7-16(26)21(28,17(27)9-22)20(12,2)8-15(25)18(11)19/h5,11-12,14-16,18,25-26,28H,3-4,6-9H2,1-2H3/t11-,12-,14-,15-,16+,18+,19-,20-,21-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 414.90 g/mol, XLogP of 1.95, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 88831537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).