(1R,7R,8R,9S,10R,13S,14S)-7-(fluoromethyl)-1,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione

C21H29FO2 — CID 57002997

IUPAC(1R,7R,8R,9S,10R,13S,14S)-7-(fluoromethyl)-1,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
SMILESC[C@@H]1CC(=O)C=C2C[C@@H](CF)[C@@H]3[C@H](CC[C@]4(C)C(=O)CC[C@@H]34)[C@]21C
InChIInChI=1S/C21H29FO2/c1-12-8-15(23)10-14-9-13(11-22)19-16-4-5-18(24)20(16,2)7-6-17(19)21(12,14)3/h10,12-13,16-17,19H,4-9,11H2,1-3H3/t12-,13+,16+,17+,19+,20+,21+/m1/s1
InChIKeyAUZLSRPBBKMZRR-FJICKFFVSA-N
MW332.46 g/mol
LogP4.53
Rot. Bonds1

About (1R,7R,8R,9S,10R,13S,14S)-7-(fluoromethyl)-1,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione

(1R,7R,8R,9S,10R,13S,14S)-7-(fluoromethyl)-1,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione (PubChem CID 57002997) has the molecular formula C21H29FO2 and a molecular weight of 332.46 g/mol. Its IUPAC name is (1R,7R,8R,9S,10R,13S,14S)-7-(fluoromethyl)-1,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione.

Molecular Properties

Compound Name(1R,7R,8R,9S,10R,13S,14S)-7-(fluoromethyl)-1,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
PubChem CID57002997
Molecular FormulaC21H29FO2
Molecular Weight332.46 g/mol
Exact Mass332.22
IUPAC Name(1R,7R,8R,9S,10R,13S,14S)-7-(fluoromethyl)-1,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
SMILESC[C@@H]1CC(=O)C=C2C[C@@H](CF)[C@@H]3[C@H](CC[C@]4(C)C(=O)CC[C@@H]34)[C@]21C
InChIInChI=1S/C21H29FO2/c1-12-8-15(23)10-14-9-13(11-22)19-16-4-5-18(24)20(16,2)7-6-17(19)21(12,14)3/h10,12-13,16-17,19H,4-9,11H2,1-3H3/t12-,13+,16+,17+,19+,20+,21+/m1/s1
InChIKeyAUZLSRPBBKMZRR-FJICKFFVSA-N
XLogP4.53
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.46
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1R,7R,8R,9S,10R,13S,14S)-7-(fluoromethyl)-1,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione with MolForge

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Related Compounds

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CID 57079872
(1R,7R,8R,9S,10S,13S,14S)-10-(hydroxymethyl)-1,7,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 22797451
(1S,8R,9S,10S,13S,14S)-10-(hydroxymethyl)-1,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
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(8R,9S,10S,13S,14S)-1,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
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[(1R,8R,9S,10S,13S,14S)-1,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate
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[(8R,9R,10S,13S,14S)-7,13-dimethyl-3,17-dioxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate
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1-hexyl-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
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(8R,9R,10S,13S,14S)-10-(hydroxymethyl)-1,6,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
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(1R,6S,8R,9S,10S,13S,14S)-10-(hydroxymethyl)-1,6,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 22797450
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CID 57254931

Frequently Asked Questions

What is the IUPAC name of (1R,7R,8R,9S,10R,13S,14S)-7-(fluoromethyl)-1,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The IUPAC name of (1R,7R,8R,9S,10R,13S,14S)-7-(fluoromethyl)-1,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione (CID 57002997) is (1R,7R,8R,9S,10R,13S,14S)-7-(fluoromethyl)-1,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione.
What is the SMILES notation for (1R,7R,8R,9S,10R,13S,14S)-7-(fluoromethyl)-1,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The canonical SMILES for (1R,7R,8R,9S,10R,13S,14S)-7-(fluoromethyl)-1,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione is C[C@@H]1CC(=O)C=C2C[C@@H](CF)[C@@H]3[C@H](CC[C@]4(C)C(=O)CC[C@@H]34)[C@]21C.
What is the InChIKey of (1R,7R,8R,9S,10R,13S,14S)-7-(fluoromethyl)-1,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
The InChIKey is AUZLSRPBBKMZRR-FJICKFFVSA-N. The full InChI is InChI=1S/C21H29FO2/c1-12-8-15(23)10-14-9-13(11-22)19-16-4-5-18(24)20(16,2)7-6-17(19)21(12,14)3/h10,12-13,16-17,19H,4-9,11H2,1-3H3/t12-,13+,16+,17+,19+,20+,21+/m1/s1.
What are the key properties of (1R,7R,8R,9S,10R,13S,14S)-7-(fluoromethyl)-1,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione?
(1R,7R,8R,9S,10R,13S,14S)-7-(fluoromethyl)-1,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 332.46 g/mol, XLogP of 4.53, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7R,8R,9S,10R,13S,14S)-7-(fluoromethyl)-1,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 57002997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).