(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

C22H29FO3 — CID 57182762

IUPAC(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
SMILESC[C@@H]1C(=CF)C23OC2C(=O)C[C@@H](C)[C@]3(C)[C@H]2CC[C@]3(C)C(=O)CC[C@H]3[C@H]12
InChIInChI=1S/C22H29FO3/c1-11-9-16(24)19-22(26-19)15(10-23)12(2)18-13-5-6-17(25)20(13,3)8-7-14(18)21(11,22)4/h10-14,18-19H,5-9H2,1-4H3/t11-,12-,13+,14+,18+,19?,20+,21-,22?/m1/s1
InChIKeyBUSOYPCOGXMUAP-OTKADUFVSA-N
MW360.47 g/mol
LogP4.25
Rot. Bonds

About (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

(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 (PubChem CID 57182762) has the molecular formula C22H29FO3 and a molecular weight of 360.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID57182762
Molecular FormulaC22H29FO3
Molecular Weight360.47 g/mol
Exact Mass360.21
IUPAC Name(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
SMILESC[C@@H]1C(=CF)C23OC2C(=O)C[C@@H](C)[C@]3(C)[C@H]2CC[C@]3(C)C(=O)CC[C@H]3[C@H]12
InChIInChI=1S/C22H29FO3/c1-11-9-16(24)19-22(26-19)15(10-23)12(2)18-13-5-6-17(25)20(13,3)8-7-14(18)21(11,22)4/h10-14,18-19H,5-9H2,1-4H3/t11-,12-,13+,14+,18+,19?,20+,21-,22?/m1/s1
InChIKeyBUSOYPCOGXMUAP-OTKADUFVSA-N
XLogP4.25
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.47
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(7S,8R,9S,10S,13S,14S)-6-(fluoromethylidene)-1,7,10,13-tetramethyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione
CID 57205344
(7S,8R,9S,10R,13S,14S)-6-(fluoromethylidene)-4-imino-1,7,10,13-tetramethyl-7,8,9,11,12,14,15,16-octahydro-5H-cyclopenta[a]phenanthrene-3,17-dione
CID 57180790
(1E,8R,9S,10R,13S,14S)-1-(fluoromethylidene)-10,13-dimethyl-3,6,7,8,9,11,12,14,15,16-decahydro-2H-cyclopenta[a]phenanthren-17-one
CID 70362974
(8R,9R,10R,13S,14S)-1,7,10,13-tetramethyl-6-methylidene-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
CID 57079872
(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7,17-dione
CID 99566283
(5S,8R,9S,10R,13R,14R)-10,13-dimethyl-2,3,4,5,6,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-7,17-dione
CID 11867989
(5S,6S,8R,9S,10R,13S,14S)-6-fluoro-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 54034869
(5S,6S,8S,9R,10R,13S,14S)-6-fluoro-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 125028015
(1R,2R,6R,7S,9S,12R,13S,16S,20S)-4,4,9,12,16-pentamethyl-3,5-dioxapentacyclo[11.7.0.02,6.07,12.016,20]icosan-17-one
CID 157184373
(2R,6S,8S,16S)-2,16-dimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadecane-5,15-dione
CID 154792934
(7R,8R,9S,10R,13S,14S)-7,10,13-trimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 155521581

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1C(=CF)C23OC2C(=O)C[C@@H](C)[C@]3(C)[C@H]2CC[C@]3(C)C(=O)CC[C@H]3[C@H]12.
What is the InChIKey of (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?
The InChIKey is BUSOYPCOGXMUAP-OTKADUFVSA-N. The full InChI is InChI=1S/C22H29FO3/c1-11-9-16(24)19-22(26-19)15(10-23)12(2)18-13-5-6-17(25)20(13,3)8-7-14(18)21(11,22)4/h10-14,18-19H,5-9H2,1-4H3/t11-,12-,13+,14+,18+,19?,20+,21-,22?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 360.47 g/mol, XLogP of 4.25, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 57182762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).