(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-17-(2-phenoxyoxiran-2-yl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

C27H33FO5 — CID 56605787

IUPAC(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-17-(2-phenoxyoxiran-2-yl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CCC2(O)C1(Oc2ccccc2)CO1
InChIInChI=1S/C27H33FO5/c1-23-12-10-18(29)14-17(23)8-9-21-20-11-13-25(31,24(20,2)15-22(30)27(21,23)28)26(16-32-26)33-19-6-4-3-5-7-19/h3-7,14,20-22,30-31H,8-13,15-16H2,1-2H3/t20-,21-,22-,23-,24-,25?,26?,27-/m0/s1
InChIKeyQIFIHVUAIBHDAX-AOTBMUEDSA-N
MW456.55 g/mol
LogP4.12
Rot. Bonds3

About (8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-17-(2-phenoxyoxiran-2-yl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-17-(2-phenoxyoxiran-2-yl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 56605787) has the molecular formula C27H33FO5 and a molecular weight of 456.55 g/mol. Its IUPAC name is (8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-17-(2-phenoxyoxiran-2-yl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-17-(2-phenoxyoxiran-2-yl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID56605787
Molecular FormulaC27H33FO5
Molecular Weight456.55 g/mol
Exact Mass456.23
IUPAC Name(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-17-(2-phenoxyoxiran-2-yl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CCC2(O)C1(Oc2ccccc2)CO1
InChIInChI=1S/C27H33FO5/c1-23-12-10-18(29)14-17(23)8-9-21-20-11-13-25(31,24(20,2)15-22(30)27(21,23)28)26(16-32-26)33-19-6-4-3-5-7-19/h3-7,14,20-22,30-31H,8-13,15-16H2,1-2H3/t20-,21-,22-,23-,24-,25?,26?,27-/m0/s1
InChIKeyQIFIHVUAIBHDAX-AOTBMUEDSA-N
XLogP4.12
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-17-(2-phenoxyoxiran-2-yl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(8S,10S,11S,13S,14S,17S)-9-fluoro-11,17-dihydroxy-10,13,17-trimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 69042766
9-fluoro-11,17-dihydroxy-10,13,17-trimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 3387
(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 59526504
17-acetyl-9-fluoro-11,17-dihydroxy-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 3899565
(8S,9S,10S,11S,13S,14R,17R)-17-acetyl-9-fluoro-11,17-dihydroxy-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 53315142
(9R,17S)-9-fluoro-11-hydroxy-10,13,17-trimethyl-17-trimethylsilyloxy-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 6429900
(9R,17R)-9-fluoro-11-hydroxy-10,13,17-trimethyl-17-trimethylsilyloxy-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 6429868
17-acetyl-17-[(17-acetyl-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)peroxy]-9-fluoro-11-hydroxy-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 155573643
9-fluoro-11,17-dihydroxy-17-(3-hydroxyprop-1-en-2-yl)-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 76710349
[2-[(9R,10S,11S,13S,17R)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 6710659
(8R,9S,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 163285195
(8S,9R,10S,11S,13S,14S,17S)-9-fluoro-17-(2-fluoroacetyl)-11,17-dihydroxy-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 92531864

Frequently Asked Questions

What is the IUPAC name of (8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-17-(2-phenoxyoxiran-2-yl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-17-(2-phenoxyoxiran-2-yl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (CID 56605787) is (8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-17-(2-phenoxyoxiran-2-yl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-17-(2-phenoxyoxiran-2-yl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-17-(2-phenoxyoxiran-2-yl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CCC2(O)C1(Oc2ccccc2)CO1.
What is the InChIKey of (8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-17-(2-phenoxyoxiran-2-yl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is QIFIHVUAIBHDAX-AOTBMUEDSA-N. The full InChI is InChI=1S/C27H33FO5/c1-23-12-10-18(29)14-17(23)8-9-21-20-11-13-25(31,24(20,2)15-22(30)27(21,23)28)26(16-32-26)33-19-6-4-3-5-7-19/h3-7,14,20-22,30-31H,8-13,15-16H2,1-2H3/t20-,21-,22-,23-,24-,25?,26?,27-/m0/s1.
What are the key properties of (8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-17-(2-phenoxyoxiran-2-yl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
(8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-17-(2-phenoxyoxiran-2-yl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 456.55 g/mol, XLogP of 4.12, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9R,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-17-(2-phenoxyoxiran-2-yl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 56605787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).