(8R,9R,10S,13S,14S,17R)-9-chloro-6-fluoro-2,17-dihydroxy-17-(2-hydroxyacetyl)-1,10,13-trimethyl-1,2,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one

C22H28ClFO5 — CID 57263109

IUPAC(8R,9R,10S,13S,14S,17R)-9-chloro-6-fluoro-2,17-dihydroxy-17-(2-hydroxyacetyl)-1,10,13-trimethyl-1,2,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
SMILESCC1C(O)C(=O)C=C2C(F)=C[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)CC[C@]3(Cl)[C@]21C
InChIInChI=1S/C22H28ClFO5/c1-11-18(28)16(26)9-14-15(24)8-13-12-4-5-22(29,17(27)10-25)19(12,2)6-7-21(13,23)20(11,14)3/h8-9,11-13,18,25,28-29H,4-7,10H2,1-3H3/t11?,12-,13-,18?,19-,20-,21+,22-/m0/s1
InChIKeyWCEPIZOVZCECBN-WAQSYUHOSA-N
MW426.91 g/mol
LogP2.46
Rot. Bonds2

About (8R,9R,10S,13S,14S,17R)-9-chloro-6-fluoro-2,17-dihydroxy-17-(2-hydroxyacetyl)-1,10,13-trimethyl-1,2,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one

(8R,9R,10S,13S,14S,17R)-9-chloro-6-fluoro-2,17-dihydroxy-17-(2-hydroxyacetyl)-1,10,13-trimethyl-1,2,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one (PubChem CID 57263109) has the molecular formula C22H28ClFO5 and a molecular weight of 426.91 g/mol. Its IUPAC name is (8R,9R,10S,13S,14S,17R)-9-chloro-6-fluoro-2,17-dihydroxy-17-(2-hydroxyacetyl)-1,10,13-trimethyl-1,2,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8R,9R,10S,13S,14S,17R)-9-chloro-6-fluoro-2,17-dihydroxy-17-(2-hydroxyacetyl)-1,10,13-trimethyl-1,2,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
PubChem CID57263109
Molecular FormulaC22H28ClFO5
Molecular Weight426.91 g/mol
Exact Mass426.16
IUPAC Name(8R,9R,10S,13S,14S,17R)-9-chloro-6-fluoro-2,17-dihydroxy-17-(2-hydroxyacetyl)-1,10,13-trimethyl-1,2,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
SMILESCC1C(O)C(=O)C=C2C(F)=C[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)CC[C@]3(Cl)[C@]21C
InChIInChI=1S/C22H28ClFO5/c1-11-18(28)16(26)9-14-15(24)8-13-12-4-5-22(29,17(27)10-25)19(12,2)6-7-21(13,23)20(11,14)3/h8-9,11-13,18,25,28-29H,4-7,10H2,1-3H3/t11?,12-,13-,18?,19-,20-,21+,22-/m0/s1
InChIKeyWCEPIZOVZCECBN-WAQSYUHOSA-N
XLogP2.46
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.91
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (8R,9R,10S,13S,14S,17R)-9-chloro-6-fluoro-2,17-dihydroxy-17-(2-hydroxyacetyl)-1,10,13-trimethyl-1,2,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(8R,9R,10S,13S,14S,17R)-6-chloro-9-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-8,11,12,14,15,16-hexahydro-1H-cyclopenta[a]phenanthrene-2,3-dione
CID 57074038
(1S,2R,3S,5R,11S,12S,15R,16S,18S)-9-chloro-15,18-dihydroxy-15-(2-hydroxyacetyl)-2,16-dimethylpentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dien-6-one
CID 70537921
(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-1,10,13-trimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 56990455
(6R,8R,9S,10R,13S,14S,17R)-6,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 138394139
(8R,9S,10S,13S,14S,17R)-7-chloro-17-hydroxy-17-(2-hydroxyacetyl)-1,10,13-trimethyl-1,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-2,3-dione
CID 57201667
(8S,9S,10S,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-9,10,13-trimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
CID 129082359
(8S,9S,10S,13S,14S,17R)-2-bromo-6-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 70581688
(8R,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-3-one
CID 22815956
(8R,10R,13S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 53477676
(8R,9R,10R,11S,13S,14R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 124907373
(8S,10S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 54420312
2-[(6R,8R,9R,10S,11S,13S,14S,17R)-2-bromo-9,11-dichloro-6-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-7-yl]acetic acid
CID 22812485

Frequently Asked Questions

What is the IUPAC name of (8R,9R,10S,13S,14S,17R)-9-chloro-6-fluoro-2,17-dihydroxy-17-(2-hydroxyacetyl)-1,10,13-trimethyl-1,2,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8R,9R,10S,13S,14S,17R)-9-chloro-6-fluoro-2,17-dihydroxy-17-(2-hydroxyacetyl)-1,10,13-trimethyl-1,2,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one (CID 57263109) is (8R,9R,10S,13S,14S,17R)-9-chloro-6-fluoro-2,17-dihydroxy-17-(2-hydroxyacetyl)-1,10,13-trimethyl-1,2,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8R,9R,10S,13S,14S,17R)-9-chloro-6-fluoro-2,17-dihydroxy-17-(2-hydroxyacetyl)-1,10,13-trimethyl-1,2,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8R,9R,10S,13S,14S,17R)-9-chloro-6-fluoro-2,17-dihydroxy-17-(2-hydroxyacetyl)-1,10,13-trimethyl-1,2,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one is CC1C(O)C(=O)C=C2C(F)=C[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)CC[C@]3(Cl)[C@]21C.
What is the InChIKey of (8R,9R,10S,13S,14S,17R)-9-chloro-6-fluoro-2,17-dihydroxy-17-(2-hydroxyacetyl)-1,10,13-trimethyl-1,2,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is WCEPIZOVZCECBN-WAQSYUHOSA-N. The full InChI is InChI=1S/C22H28ClFO5/c1-11-18(28)16(26)9-14-15(24)8-13-12-4-5-22(29,17(27)10-25)19(12,2)6-7-21(13,23)20(11,14)3/h8-9,11-13,18,25,28-29H,4-7,10H2,1-3H3/t11?,12-,13-,18?,19-,20-,21+,22-/m0/s1.
What are the key properties of (8R,9R,10S,13S,14S,17R)-9-chloro-6-fluoro-2,17-dihydroxy-17-(2-hydroxyacetyl)-1,10,13-trimethyl-1,2,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?
(8R,9R,10S,13S,14S,17R)-9-chloro-6-fluoro-2,17-dihydroxy-17-(2-hydroxyacetyl)-1,10,13-trimethyl-1,2,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 426.91 g/mol, XLogP of 2.46, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9R,10S,13S,14S,17R)-9-chloro-6-fluoro-2,17-dihydroxy-17-(2-hydroxyacetyl)-1,10,13-trimethyl-1,2,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 57263109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).