(8R,9S,10S,13S,14S)-4-chloro-16-fluoro-1,10,13-trimethyl-7-methylidene-6,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione

C21H24ClFO2 — CID 18632053

IUPAC(8R,9S,10S,13S,14S)-4-chloro-16-fluoro-1,10,13-trimethyl-7-methylidene-6,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione
SMILESC=C1CC2=C(Cl)C(=O)C=C(C)[C@]2(C)[C@H]2CC[C@]3(C)C(=O)C(F)C[C@H]3[C@H]12
InChIInChI=1S/C21H24ClFO2/c1-10-7-14-18(22)16(24)8-11(2)21(14,4)12-5-6-20(3)13(17(10)12)9-15(23)19(20)25/h8,12-13,15,17H,1,5-7,9H2,2-4H3/t12-,13-,15?,17+,20-,21+/m0/s1
InChIKeyCGQGALRSLCPUOF-REWYJUQTSA-N
MW362.87 g/mol
LogP4.93
Rot. Bonds

About (8R,9S,10S,13S,14S)-4-chloro-16-fluoro-1,10,13-trimethyl-7-methylidene-6,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione

(8R,9S,10S,13S,14S)-4-chloro-16-fluoro-1,10,13-trimethyl-7-methylidene-6,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione (PubChem CID 18632053) has the molecular formula C21H24ClFO2 and a molecular weight of 362.87 g/mol. Its IUPAC name is (8R,9S,10S,13S,14S)-4-chloro-16-fluoro-1,10,13-trimethyl-7-methylidene-6,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione.

Molecular Properties

Compound Name(8R,9S,10S,13S,14S)-4-chloro-16-fluoro-1,10,13-trimethyl-7-methylidene-6,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione
PubChem CID18632053
Molecular FormulaC21H24ClFO2
Molecular Weight362.87 g/mol
Exact Mass362.14
IUPAC Name(8R,9S,10S,13S,14S)-4-chloro-16-fluoro-1,10,13-trimethyl-7-methylidene-6,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione
SMILESC=C1CC2=C(Cl)C(=O)C=C(C)[C@]2(C)[C@H]2CC[C@]3(C)C(=O)C(F)C[C@H]3[C@H]12
InChIInChI=1S/C21H24ClFO2/c1-10-7-14-18(22)16(24)8-11(2)21(14,4)12-5-6-20(3)13(17(10)12)9-15(23)19(20)25/h8,12-13,15,17H,1,5-7,9H2,2-4H3/t12-,13-,15?,17+,20-,21+/m0/s1
InChIKeyCGQGALRSLCPUOF-REWYJUQTSA-N
XLogP4.93
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.87
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (8R,9S,10S,13S,14S)-4-chloro-16-fluoro-1,10,13-trimethyl-7-methylidene-6,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,9S,10S,13S,14S)-4-chloro-16-fluoro-1,10,13-trimethyl-7-methylidene-6,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione?
The IUPAC name of (8R,9S,10S,13S,14S)-4-chloro-16-fluoro-1,10,13-trimethyl-7-methylidene-6,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione (CID 18632053) is (8R,9S,10S,13S,14S)-4-chloro-16-fluoro-1,10,13-trimethyl-7-methylidene-6,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione.
What is the SMILES notation for (8R,9S,10S,13S,14S)-4-chloro-16-fluoro-1,10,13-trimethyl-7-methylidene-6,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione?
The canonical SMILES for (8R,9S,10S,13S,14S)-4-chloro-16-fluoro-1,10,13-trimethyl-7-methylidene-6,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione is C=C1CC2=C(Cl)C(=O)C=C(C)[C@]2(C)[C@H]2CC[C@]3(C)C(=O)C(F)C[C@H]3[C@H]12.
What is the InChIKey of (8R,9S,10S,13S,14S)-4-chloro-16-fluoro-1,10,13-trimethyl-7-methylidene-6,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione?
The InChIKey is CGQGALRSLCPUOF-REWYJUQTSA-N. The full InChI is InChI=1S/C21H24ClFO2/c1-10-7-14-18(22)16(24)8-11(2)21(14,4)12-5-6-20(3)13(17(10)12)9-15(23)19(20)25/h8,12-13,15,17H,1,5-7,9H2,2-4H3/t12-,13-,15?,17+,20-,21+/m0/s1.
What are the key properties of (8R,9S,10S,13S,14S)-4-chloro-16-fluoro-1,10,13-trimethyl-7-methylidene-6,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione?
(8R,9S,10S,13S,14S)-4-chloro-16-fluoro-1,10,13-trimethyl-7-methylidene-6,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 362.87 g/mol, XLogP of 4.93, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10S,13S,14S)-4-chloro-16-fluoro-1,10,13-trimethyl-7-methylidene-6,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 18632053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).