(1S,2R,3R,11R,12S,14R,16S)-14-fluoro-2,3,16-trimethyl-9-methylidene-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecane-5,15-dione

C21H27FO3 — CID 88624506

IUPAC(1S,2R,3R,11R,12S,14R,16S)-14-fluoro-2,3,16-trimethyl-9-methylidene-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecane-5,15-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@H](C)CC(=O)C3OC132
InChIInChI=1S/C21H27FO3/c1-10-8-16(23)18-21(25-18)11(2)7-12-13(20(10,21)4)5-6-19(3)14(12)9-15(22)17(19)24/h10,12-15,18H,2,5-9H2,1,3-4H3/t10-,12-,13+,14+,15-,18?,19+,20-,21?/m1/s1
InChIKeyKVVXUGOEJPMMGK-RWKZCVHXSA-N
MW346.44 g/mol
LogP3.66
Rot. Bonds

About (1S,2R,3R,11R,12S,14R,16S)-14-fluoro-2,3,16-trimethyl-9-methylidene-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecane-5,15-dione

(1S,2R,3R,11R,12S,14R,16S)-14-fluoro-2,3,16-trimethyl-9-methylidene-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecane-5,15-dione (PubChem CID 88624506) has the molecular formula C21H27FO3 and a molecular weight of 346.44 g/mol. Its IUPAC name is (1S,2R,3R,11R,12S,14R,16S)-14-fluoro-2,3,16-trimethyl-9-methylidene-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecane-5,15-dione.

Molecular Properties

Compound Name(1S,2R,3R,11R,12S,14R,16S)-14-fluoro-2,3,16-trimethyl-9-methylidene-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecane-5,15-dione
PubChem CID88624506
Molecular FormulaC21H27FO3
Molecular Weight346.44 g/mol
Exact Mass346.19
IUPAC Name(1S,2R,3R,11R,12S,14R,16S)-14-fluoro-2,3,16-trimethyl-9-methylidene-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecane-5,15-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@H](C)CC(=O)C3OC132
InChIInChI=1S/C21H27FO3/c1-10-8-16(23)18-21(25-18)11(2)7-12-13(20(10,21)4)5-6-19(3)14(12)9-15(22)17(19)24/h10,12-15,18H,2,5-9H2,1,3-4H3/t10-,12-,13+,14+,15-,18?,19+,20-,21?/m1/s1
InChIKeyKVVXUGOEJPMMGK-RWKZCVHXSA-N
XLogP3.66
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.44
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2R,3R,11R,12S,14R,16S)-14-fluoro-2,3,16-trimethyl-9-methylidene-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecane-5,15-dione with MolForge

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Related Compounds

(1S,2R,11R,12S,14S,16S)-14-fluoro-2,16-dimethyl-9-methylidene-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-3-ene-5,15-dione
CID 88624568
(8R,9S,10R,13S,14S,16S)-16-fluoro-4-methoxy-10,13-dimethyl-6-methylidene-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
CID 70386734
(1S,2R,3R,10S,11R,12S,16S)-9-(fluoromethylidene)-2,3,10,16-tetramethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecane-5,15-dione
CID 57182762
(8R,9S,10R,13S,14S)-4-amino-16-fluoro-10,13-dimethyl-6-methylidene-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
CID 70421677
(3S,8R,9S,10R,13S,14S,16S)-16-fluoro-3,10,13-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 70403096
(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
(8R,9R,10R,13S,14S)-16-fluoro-3-iodo-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 67615892
S-[(8R,9R,10R,13S,14S)-16-fluoro-10,13-dimethyl-6-methylidene-3,17-dioxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-4-yl] ethanethioate
CID 88624534
S-[(8R,9S,10S,13S,14S,16R)-16-fluoro-1,10,13-trimethyl-6-methylidene-3,17-dioxo-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-4-yl] ethanethioate
CID 88624082
(8R,9R,10R,13S,14S)-16-fluoro-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 67024803
[(8R,9S,10R,13S,14S,16S)-16-fluoro-10,13-dimethyl-6-methylidene-3,17-dioxo-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-4-yl] acetate
CID 70386462
(1R,2R,5S,8S,11R,12S,14R,16S)-14-fluoro-5-hydroxy-16-methylpentacyclo[9.7.0.02,8.05,7.012,16]octadecan-15-one
CID 139407638

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,11R,12S,14R,16S)-14-fluoro-2,3,16-trimethyl-9-methylidene-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecane-5,15-dione?
The IUPAC name of (1S,2R,3R,11R,12S,14R,16S)-14-fluoro-2,3,16-trimethyl-9-methylidene-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecane-5,15-dione (CID 88624506) is (1S,2R,3R,11R,12S,14R,16S)-14-fluoro-2,3,16-trimethyl-9-methylidene-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecane-5,15-dione.
What is the SMILES notation for (1S,2R,3R,11R,12S,14R,16S)-14-fluoro-2,3,16-trimethyl-9-methylidene-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecane-5,15-dione?
The canonical SMILES for (1S,2R,3R,11R,12S,14R,16S)-14-fluoro-2,3,16-trimethyl-9-methylidene-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecane-5,15-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@H](C)CC(=O)C3OC132.
What is the InChIKey of (1S,2R,3R,11R,12S,14R,16S)-14-fluoro-2,3,16-trimethyl-9-methylidene-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecane-5,15-dione?
The InChIKey is KVVXUGOEJPMMGK-RWKZCVHXSA-N. The full InChI is InChI=1S/C21H27FO3/c1-10-8-16(23)18-21(25-18)11(2)7-12-13(20(10,21)4)5-6-19(3)14(12)9-15(22)17(19)24/h10,12-15,18H,2,5-9H2,1,3-4H3/t10-,12-,13+,14+,15-,18?,19+,20-,21?/m1/s1.
What are the key properties of (1S,2R,3R,11R,12S,14R,16S)-14-fluoro-2,3,16-trimethyl-9-methylidene-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecane-5,15-dione?
(1S,2R,3R,11R,12S,14R,16S)-14-fluoro-2,3,16-trimethyl-9-methylidene-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecane-5,15-dione has a molecular weight of 346.44 g/mol, XLogP of 3.66, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,11R,12S,14R,16S)-14-fluoro-2,3,16-trimethyl-9-methylidene-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecane-5,15-dione is sourced from PubChem (CID 88624506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).