(8S,9R,10S,11R,13S,14S,17S)-17-acetyl-9-fluoro-11-hydroxy-6,10,13-trimethyl-2,8,11,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-one

C22H29FO3 — CID 99573769

IUPAC(8S,9R,10S,11R,13S,14S,17S)-17-acetyl-9-fluoro-11-hydroxy-6,10,13-trimethyl-2,8,11,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@H](O)C[C@]12C
InChIInChI=1S/C22H29FO3/c1-12-9-18-16-6-5-15(13(2)24)20(16,3)11-19(26)22(18,23)21(4)8-7-14(25)10-17(12)21/h9-10,15-16,18-19,26H,5-8,11H2,1-4H3/t15-,16+,18+,19-,20-,21+,22+/m1/s1
InChIKeyMIMWIEDHKNCDAS-KZHBUWEMSA-N
MW360.47 g/mol
LogP3.95
Rot. Bonds1

About (8S,9R,10S,11R,13S,14S,17S)-17-acetyl-9-fluoro-11-hydroxy-6,10,13-trimethyl-2,8,11,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-one

(8S,9R,10S,11R,13S,14S,17S)-17-acetyl-9-fluoro-11-hydroxy-6,10,13-trimethyl-2,8,11,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 99573769) has the molecular formula C22H29FO3 and a molecular weight of 360.47 g/mol. Its IUPAC name is (8S,9R,10S,11R,13S,14S,17S)-17-acetyl-9-fluoro-11-hydroxy-6,10,13-trimethyl-2,8,11,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,9R,10S,11R,13S,14S,17S)-17-acetyl-9-fluoro-11-hydroxy-6,10,13-trimethyl-2,8,11,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID99573769
Molecular FormulaC22H29FO3
Molecular Weight360.47 g/mol
Exact Mass360.21
IUPAC Name(8S,9R,10S,11R,13S,14S,17S)-17-acetyl-9-fluoro-11-hydroxy-6,10,13-trimethyl-2,8,11,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@H](O)C[C@]12C
InChIInChI=1S/C22H29FO3/c1-12-9-18-16-6-5-15(13(2)24)20(16,3)11-19(26)22(18,23)21(4)8-7-14(25)10-17(12)21/h9-10,15-16,18-19,26H,5-8,11H2,1-4H3/t15-,16+,18+,19-,20-,21+,22+/m1/s1
InChIKeyMIMWIEDHKNCDAS-KZHBUWEMSA-N
XLogP3.95
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.47
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (8S,9R,10S,11R,13S,14S,17S)-17-acetyl-9-fluoro-11-hydroxy-6,10,13-trimethyl-2,8,11,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

17-acetyl-6,9-difluoro-11-hydroxy-10,13-dimethyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 5126334
(13S)-17-acetyl-6,10,13-trimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 66668707
(8S,9S,10R,13S,14S)-17-acetyl-6,10,13-trimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one;methyl acetate
CID 168893715
(8R,9S,10S,11S,13R,14R,17R)-17-acetyl-9-bromo-11-fluoro-10,13-dimethyl-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 125035898
(10R)-6,10,13-trimethyl-17-prop-1-en-2-yl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 143701747
(8S,9S,10R,11S,13S,14S,17S)-17-acetyl-11-hydroxy-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 99573702
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
(1R,2S,5S,6S,9S,10S,12R)-6-acetyl-5-methylpentacyclo[10.5.2.01,13.02,10.05,9]nonadec-13-en-15-one
CID 11012845
(6S,7S,8S,9S,10R,11R,13S,14S,17S)-17-acetyl-7-chloro-6,11-dihydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 132514417
17-acetyl-10,13-dimethyl-1,2,7,8,9,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,6,11-trione
CID 3799600
(8S,9S,10S,13S,14S,17S)-17-acetyl-9,13-dimethyl-1,2,6,7,8,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 56842101

Frequently Asked Questions

What is the IUPAC name of (8S,9R,10S,11R,13S,14S,17S)-17-acetyl-9-fluoro-11-hydroxy-6,10,13-trimethyl-2,8,11,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,9R,10S,11R,13S,14S,17S)-17-acetyl-9-fluoro-11-hydroxy-6,10,13-trimethyl-2,8,11,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-one (CID 99573769) is (8S,9R,10S,11R,13S,14S,17S)-17-acetyl-9-fluoro-11-hydroxy-6,10,13-trimethyl-2,8,11,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,9R,10S,11R,13S,14S,17S)-17-acetyl-9-fluoro-11-hydroxy-6,10,13-trimethyl-2,8,11,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,9R,10S,11R,13S,14S,17S)-17-acetyl-9-fluoro-11-hydroxy-6,10,13-trimethyl-2,8,11,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-one is CC(=O)[C@H]1CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@H](O)C[C@]12C.
What is the InChIKey of (8S,9R,10S,11R,13S,14S,17S)-17-acetyl-9-fluoro-11-hydroxy-6,10,13-trimethyl-2,8,11,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is MIMWIEDHKNCDAS-KZHBUWEMSA-N. The full InChI is InChI=1S/C22H29FO3/c1-12-9-18-16-6-5-15(13(2)24)20(16,3)11-19(26)22(18,23)21(4)8-7-14(25)10-17(12)21/h9-10,15-16,18-19,26H,5-8,11H2,1-4H3/t15-,16+,18+,19-,20-,21+,22+/m1/s1.
What are the key properties of (8S,9R,10S,11R,13S,14S,17S)-17-acetyl-9-fluoro-11-hydroxy-6,10,13-trimethyl-2,8,11,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-one?
(8S,9R,10S,11R,13S,14S,17S)-17-acetyl-9-fluoro-11-hydroxy-6,10,13-trimethyl-2,8,11,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 360.47 g/mol, XLogP of 3.95, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9R,10S,11R,13S,14S,17S)-17-acetyl-9-fluoro-11-hydroxy-6,10,13-trimethyl-2,8,11,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 99573769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).