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

C22H27FO3 — CID 70386816

IUPAC(8R,9S,10S,13S,14S,16R)-16-fluoro-4-methoxy-1,10,13-trimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione
SMILESC=C1C[C@@H]2[C@H](CC[C@]3(C)C(=O)[C@H](F)C[C@@H]23)[C@@]2(C)C(C)=CC(=O)C(OC)=C12
InChIInChI=1S/C22H27FO3/c1-11-8-13-14(6-7-21(3)15(13)10-16(23)20(21)25)22(4)12(2)9-17(24)19(26-5)18(11)22/h9,13-16H,1,6-8,10H2,2-5H3/t13-,14+,15+,16-,21+,22-/m1/s1
InChIKeyALYWCFFSAVOQAY-BTLPQTAASA-N
MW358.45 g/mol
LogP4.34
Rot. Bonds1

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

(8R,9S,10S,13S,14S,16R)-16-fluoro-4-methoxy-1,10,13-trimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione (PubChem CID 70386816) has the molecular formula C22H27FO3 and a molecular weight of 358.45 g/mol. Its IUPAC name is (8R,9S,10S,13S,14S,16R)-16-fluoro-4-methoxy-1,10,13-trimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione.

Molecular Properties

Compound Name(8R,9S,10S,13S,14S,16R)-16-fluoro-4-methoxy-1,10,13-trimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione
PubChem CID70386816
Molecular FormulaC22H27FO3
Molecular Weight358.45 g/mol
Exact Mass358.19
IUPAC Name(8R,9S,10S,13S,14S,16R)-16-fluoro-4-methoxy-1,10,13-trimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione
SMILESC=C1C[C@@H]2[C@H](CC[C@]3(C)C(=O)[C@H](F)C[C@@H]23)[C@@]2(C)C(C)=CC(=O)C(OC)=C12
InChIInChI=1S/C22H27FO3/c1-11-8-13-14(6-7-21(3)15(13)10-16(23)20(21)25)22(4)12(2)9-17(24)19(26-5)18(11)22/h9,13-16H,1,6-8,10H2,2-5H3/t13-,14+,15+,16-,21+,22-/m1/s1
InChIKeyALYWCFFSAVOQAY-BTLPQTAASA-N
XLogP4.34
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (8R,9S,10S,13S,14S,16R)-16-fluoro-4-methoxy-1,10,13-trimethyl-6-methylidene-7,8,9,11,12,14,15,16-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,16R)-16-fluoro-4-methoxy-1,10,13-trimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione?
The IUPAC name of (8R,9S,10S,13S,14S,16R)-16-fluoro-4-methoxy-1,10,13-trimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione (CID 70386816) is (8R,9S,10S,13S,14S,16R)-16-fluoro-4-methoxy-1,10,13-trimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione.
What is the SMILES notation for (8R,9S,10S,13S,14S,16R)-16-fluoro-4-methoxy-1,10,13-trimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione?
The canonical SMILES for (8R,9S,10S,13S,14S,16R)-16-fluoro-4-methoxy-1,10,13-trimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione is C=C1C[C@@H]2[C@H](CC[C@]3(C)C(=O)[C@H](F)C[C@@H]23)[C@@]2(C)C(C)=CC(=O)C(OC)=C12.
What is the InChIKey of (8R,9S,10S,13S,14S,16R)-16-fluoro-4-methoxy-1,10,13-trimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione?
The InChIKey is ALYWCFFSAVOQAY-BTLPQTAASA-N. The full InChI is InChI=1S/C22H27FO3/c1-11-8-13-14(6-7-21(3)15(13)10-16(23)20(21)25)22(4)12(2)9-17(24)19(26-5)18(11)22/h9,13-16H,1,6-8,10H2,2-5H3/t13-,14+,15+,16-,21+,22-/m1/s1.
What are the key properties of (8R,9S,10S,13S,14S,16R)-16-fluoro-4-methoxy-1,10,13-trimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione?
(8R,9S,10S,13S,14S,16R)-16-fluoro-4-methoxy-1,10,13-trimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 358.45 g/mol, XLogP of 4.34, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10S,13S,14S,16R)-16-fluoro-4-methoxy-1,10,13-trimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 70386816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).