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

C28H40FNO4 — CID 135391087

IUPAC(5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-fluoro-5-oxo-5-pyrrolidin-1-ylpentan-2-yl]-10,13-dimethyl-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7,12-trione
SMILESC[C@H](CC(F)C(=O)N1CCCC1)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
InChIInChI=1S/C28H40FNO4/c1-16(12-22(29)26(34)30-10-4-5-11-30)19-6-7-20-25-21(15-24(33)28(19,20)3)27(2)9-8-18(31)13-17(27)14-23(25)32/h16-17,19-22,25H,4-15H2,1-3H3/t16-,17+,19-,20+,21+,22?,25+,27+,28-/m1/s1
InChIKeySUTDYPFJEKQRJL-LNSZKQRFSA-N
MW473.63 g/mol
LogP4.56
Rot. Bonds4

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

(5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-fluoro-5-oxo-5-pyrrolidin-1-ylpentan-2-yl]-10,13-dimethyl-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7,12-trione (PubChem CID 135391087) has the molecular formula C28H40FNO4 and a molecular weight of 473.63 g/mol. Its IUPAC name is (5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-fluoro-5-oxo-5-pyrrolidin-1-ylpentan-2-yl]-10,13-dimethyl-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7,12-trione.

Molecular Properties

Compound Name(5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-fluoro-5-oxo-5-pyrrolidin-1-ylpentan-2-yl]-10,13-dimethyl-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7,12-trione
PubChem CID135391087
Molecular FormulaC28H40FNO4
Molecular Weight473.63 g/mol
Exact Mass473.29
IUPAC Name(5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-fluoro-5-oxo-5-pyrrolidin-1-ylpentan-2-yl]-10,13-dimethyl-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7,12-trione
SMILESC[C@H](CC(F)C(=O)N1CCCC1)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
InChIInChI=1S/C28H40FNO4/c1-16(12-22(29)26(34)30-10-4-5-11-30)19-6-7-20-25-21(15-24(33)28(19,20)3)27(2)9-8-18(31)13-17(27)14-23(25)32/h16-17,19-22,25H,4-15H2,1-3H3/t16-,17+,19-,20+,21+,22?,25+,27+,28-/m1/s1
InChIKeySUTDYPFJEKQRJL-LNSZKQRFSA-N
XLogP4.56
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.63
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

(8R,9S,10S,13R,14S,17R)-17-[(2R)-butan-2-yl]-10,13-dimethyl-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7,12-trione
CID 53235591
(4R)-4-[(5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 5284120
(4R)-4-[(5S,8R,9R,10S,13R,14R,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 11875975
4-[(10R,13S)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 58844147
CID 131888045
CID 131888045
(4R)-4-[(5R,8S,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 11870434
4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanal;ethane
CID 142827748
2-[[(4R)-4-[(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid
CID 91873748
2-[[(4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid
CID 118856105
(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid;2-(trimethylazaniumyl)acetate
CID 170843953
(1,3-dioxoisoindol-2-yl) (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 153315409
2-[4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoyloxy]-1,1-difluoroethanesulfonic acid
CID 76654050

Frequently Asked Questions

What is the IUPAC name of (5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-fluoro-5-oxo-5-pyrrolidin-1-ylpentan-2-yl]-10,13-dimethyl-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7,12-trione?
The IUPAC name of (5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-fluoro-5-oxo-5-pyrrolidin-1-ylpentan-2-yl]-10,13-dimethyl-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7,12-trione (CID 135391087) is (5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-fluoro-5-oxo-5-pyrrolidin-1-ylpentan-2-yl]-10,13-dimethyl-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7,12-trione.
What is the SMILES notation for (5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-fluoro-5-oxo-5-pyrrolidin-1-ylpentan-2-yl]-10,13-dimethyl-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7,12-trione?
The canonical SMILES for (5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-fluoro-5-oxo-5-pyrrolidin-1-ylpentan-2-yl]-10,13-dimethyl-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7,12-trione is C[C@H](CC(F)C(=O)N1CCCC1)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C.
What is the InChIKey of (5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-fluoro-5-oxo-5-pyrrolidin-1-ylpentan-2-yl]-10,13-dimethyl-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7,12-trione?
The InChIKey is SUTDYPFJEKQRJL-LNSZKQRFSA-N. The full InChI is InChI=1S/C28H40FNO4/c1-16(12-22(29)26(34)30-10-4-5-11-30)19-6-7-20-25-21(15-24(33)28(19,20)3)27(2)9-8-18(31)13-17(27)14-23(25)32/h16-17,19-22,25H,4-15H2,1-3H3/t16-,17+,19-,20+,21+,22?,25+,27+,28-/m1/s1.
What are the key properties of (5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-fluoro-5-oxo-5-pyrrolidin-1-ylpentan-2-yl]-10,13-dimethyl-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7,12-trione?
(5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-fluoro-5-oxo-5-pyrrolidin-1-ylpentan-2-yl]-10,13-dimethyl-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7,12-trione has a molecular weight of 473.63 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-fluoro-5-oxo-5-pyrrolidin-1-ylpentan-2-yl]-10,13-dimethyl-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7,12-trione is sourced from PubChem (CID 135391087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).