(1S,8S,9S,10R,13S,14S)-1-fluoro-10,13-dimethyl-2,6-dimethylidene-1,5,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,4,17-trione

C21H25FO3 — CID 57095173

IUPAC(1S,8S,9S,10R,13S,14S)-1-fluoro-10,13-dimethyl-2,6-dimethylidene-1,5,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,4,17-trione
SMILESC=C1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@]2(C)C1C(=O)C(=O)C(=C)[C@H]2F
InChIInChI=1S/C21H25FO3/c1-10-9-12-13-5-6-15(23)20(13,3)8-7-14(12)21(4)16(10)18(25)17(24)11(2)19(21)22/h12-14,16,19H,1-2,5-9H2,3-4H3/t12-,13-,14-,16?,19+,20-,21+/m0/s1
InChIKeyXXCQQVWDFOTRHX-NBXIGHCCSA-N
MW344.43 g/mol
LogP3.63
Rot. Bonds

About (1S,8S,9S,10R,13S,14S)-1-fluoro-10,13-dimethyl-2,6-dimethylidene-1,5,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,4,17-trione

(1S,8S,9S,10R,13S,14S)-1-fluoro-10,13-dimethyl-2,6-dimethylidene-1,5,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,4,17-trione (PubChem CID 57095173) has the molecular formula C21H25FO3 and a molecular weight of 344.43 g/mol. Its IUPAC name is (1S,8S,9S,10R,13S,14S)-1-fluoro-10,13-dimethyl-2,6-dimethylidene-1,5,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,4,17-trione.

Molecular Properties

Compound Name(1S,8S,9S,10R,13S,14S)-1-fluoro-10,13-dimethyl-2,6-dimethylidene-1,5,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,4,17-trione
PubChem CID57095173
Molecular FormulaC21H25FO3
Molecular Weight344.43 g/mol
Exact Mass344.18
IUPAC Name(1S,8S,9S,10R,13S,14S)-1-fluoro-10,13-dimethyl-2,6-dimethylidene-1,5,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,4,17-trione
SMILESC=C1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@]2(C)C1C(=O)C(=O)C(=C)[C@H]2F
InChIInChI=1S/C21H25FO3/c1-10-9-12-13-5-6-15(23)20(13,3)8-7-14(12)21(4)16(10)18(25)17(24)11(2)19(21)22/h12-14,16,19H,1-2,5-9H2,3-4H3/t12-,13-,14-,16?,19+,20-,21+/m0/s1
InChIKeyXXCQQVWDFOTRHX-NBXIGHCCSA-N
XLogP3.63
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.43
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1S,8S,9S,10R,13S,14S)-1-fluoro-10,13-dimethyl-2,6-dimethylidene-1,5,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,4,17-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,8S,9S,10R,13S,14S)-1-fluoro-10,13-dimethyl-2,6-dimethylidene-1,5,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,4,17-trione?
The IUPAC name of (1S,8S,9S,10R,13S,14S)-1-fluoro-10,13-dimethyl-2,6-dimethylidene-1,5,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,4,17-trione (CID 57095173) is (1S,8S,9S,10R,13S,14S)-1-fluoro-10,13-dimethyl-2,6-dimethylidene-1,5,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,4,17-trione.
What is the SMILES notation for (1S,8S,9S,10R,13S,14S)-1-fluoro-10,13-dimethyl-2,6-dimethylidene-1,5,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,4,17-trione?
The canonical SMILES for (1S,8S,9S,10R,13S,14S)-1-fluoro-10,13-dimethyl-2,6-dimethylidene-1,5,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,4,17-trione is C=C1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@]2(C)C1C(=O)C(=O)C(=C)[C@H]2F.
What is the InChIKey of (1S,8S,9S,10R,13S,14S)-1-fluoro-10,13-dimethyl-2,6-dimethylidene-1,5,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,4,17-trione?
The InChIKey is XXCQQVWDFOTRHX-NBXIGHCCSA-N. The full InChI is InChI=1S/C21H25FO3/c1-10-9-12-13-5-6-15(23)20(13,3)8-7-14(12)21(4)16(10)18(25)17(24)11(2)19(21)22/h12-14,16,19H,1-2,5-9H2,3-4H3/t12-,13-,14-,16?,19+,20-,21+/m0/s1.
What are the key properties of (1S,8S,9S,10R,13S,14S)-1-fluoro-10,13-dimethyl-2,6-dimethylidene-1,5,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,4,17-trione?
(1S,8S,9S,10R,13S,14S)-1-fluoro-10,13-dimethyl-2,6-dimethylidene-1,5,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,4,17-trione has a molecular weight of 344.43 g/mol, XLogP of 3.63, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8S,9S,10R,13S,14S)-1-fluoro-10,13-dimethyl-2,6-dimethylidene-1,5,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,4,17-trione is sourced from PubChem (CID 57095173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).