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

C19H27FO2 — CID 155395403

IUPAC(5R,8S,9S,10R,13S)-10-fluoro-9,13-dimethyl-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
SMILESC[C@]12CC[C@]3(C)C(=O)CCC3[C@@H]1CC[C@@H]1CC(=O)CC[C@@]12F
InChIInChI=1S/C19H27FO2/c1-17-9-10-18(2)15(14(17)5-6-16(17)22)4-3-12-11-13(21)7-8-19(12,18)20/h12,14-15H,3-11H2,1-2H3/t12-,14?,15+,17+,18+,19-/m1/s1
InChIKeyAESIIFNUCOPSHW-BVBKEYRUSA-N
MW306.42 g/mol
LogP4.26
Rot. Bonds

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

(5R,8S,9S,10R,13S)-10-fluoro-9,13-dimethyl-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione (PubChem CID 155395403) has the molecular formula C19H27FO2 and a molecular weight of 306.42 g/mol. Its IUPAC name is (5R,8S,9S,10R,13S)-10-fluoro-9,13-dimethyl-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione.

Molecular Properties

Compound Name(5R,8S,9S,10R,13S)-10-fluoro-9,13-dimethyl-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
PubChem CID155395403
Molecular FormulaC19H27FO2
Molecular Weight306.42 g/mol
Exact Mass306.20
IUPAC Name(5R,8S,9S,10R,13S)-10-fluoro-9,13-dimethyl-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
SMILESC[C@]12CC[C@]3(C)C(=O)CCC3[C@@H]1CC[C@@H]1CC(=O)CC[C@@]12F
InChIInChI=1S/C19H27FO2/c1-17-9-10-18(2)15(14(17)5-6-16(17)22)4-3-12-11-13(21)7-8-19(12,18)20/h12,14-15H,3-11H2,1-2H3/t12-,14?,15+,17+,18+,19-/m1/s1
InChIKeyAESIIFNUCOPSHW-BVBKEYRUSA-N
XLogP4.26
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.42
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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Related Compounds

(1S,2S,7S,10S,11S,15S,17S)-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadecane-5,14-dione
CID 11500437
(8R,9S,10S,13S,14S)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 71309683
10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 443
(8R,9S,10S,13S,14S)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione;hydrate
CID 140970819
(8S,10S,13S,14S)-10,13-dimethyl-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 66657091
(5S,8R,9S,10R,13S,14S)-13-methyl-3,17-dioxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
CID 10542413
9,10,13-trimethyl-1,2,4,5,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
CID 21365009
(8R,9S,10S,13S,14S)-10-ethyl-13-methyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 102180568
(5R,8R,9R,10S,13S,14R)-10,13-dimethyl-1,2,4,5,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,17-trione
CID 11868604
(8S,9S,10R,13S,14S)-10-(chloromethyl)-13-methyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 102180566
(5S,8R,9R,10S,13S,14S,17S)-9-fluoro-17-hydroxy-10,13,17-trimethyl-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
CID 11872747
(8R,9R,10S,13S,14S)-7,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 69009514

Frequently Asked Questions

What is the IUPAC name of (5R,8S,9S,10R,13S)-10-fluoro-9,13-dimethyl-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione?
The IUPAC name of (5R,8S,9S,10R,13S)-10-fluoro-9,13-dimethyl-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione (CID 155395403) is (5R,8S,9S,10R,13S)-10-fluoro-9,13-dimethyl-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione.
What is the SMILES notation for (5R,8S,9S,10R,13S)-10-fluoro-9,13-dimethyl-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione?
The canonical SMILES for (5R,8S,9S,10R,13S)-10-fluoro-9,13-dimethyl-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione is C[C@]12CC[C@]3(C)C(=O)CCC3[C@@H]1CC[C@@H]1CC(=O)CC[C@@]12F.
What is the InChIKey of (5R,8S,9S,10R,13S)-10-fluoro-9,13-dimethyl-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione?
The InChIKey is AESIIFNUCOPSHW-BVBKEYRUSA-N. The full InChI is InChI=1S/C19H27FO2/c1-17-9-10-18(2)15(14(17)5-6-16(17)22)4-3-12-11-13(21)7-8-19(12,18)20/h12,14-15H,3-11H2,1-2H3/t12-,14?,15+,17+,18+,19-/m1/s1.
What are the key properties of (5R,8S,9S,10R,13S)-10-fluoro-9,13-dimethyl-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione?
(5R,8S,9S,10R,13S)-10-fluoro-9,13-dimethyl-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 306.42 g/mol, XLogP of 4.26, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8S,9S,10R,13S)-10-fluoro-9,13-dimethyl-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 155395403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).