(8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[[(1R,2R,3R,5S)-2,8,8-trimethyl-3-bicyclo[3.2.1]octanyl]oxycarbonyloxy]-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid

C33H44F2O7 — CID 91396951

About (8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[[(1R,2R,3R,5S)-2,8,8-trimethyl-3-bicyclo[3.2.1]octanyl]oxycarbonyloxy]-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid

(8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[[(1R,2R,3R,5S)-2,8,8-trimethyl-3-bicyclo[3.2.1]octanyl]oxycarbonyloxy]-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid (PubChem CID 91396951) has the molecular formula C33H44F2O7 and a molecular weight of 590.70 g/mol. Its IUPAC name is (8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[[(1R,2R,3R,5S)-2,8,8-trimethyl-3-bicyclo[3.2.1]octanyl]oxycarbonyloxy]-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid.

Molecular Properties

• Compound Name: (8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[[(1R,2R,3R,5S)-2,8,8-trimethyl-3-bicyclo[3.2.1]octanyl]oxycarbonyloxy]-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid
• PubChem CID: 91396951
• Molecular Formula: C33H44F2O7
• Molecular Weight: 590.70 g/mol
• Exact Mass: 590.31
• IUPAC Name: (8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[[(1R,2R,3R,5S)-2,8,8-trimethyl-3-bicyclo[3.2.1]octanyl]oxycarbonyloxy]-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid
• SMILES: C[C@@H]1[C@H]2CC[C@@H](C[C@H]1OC(=O)O[C@]1(C(=O)O)[C@H](C)C[C@H]3[C@@H]4CC(F)=C5CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@@]31C)C2(C)C
• InChI: InChI=1S/C33H44F2O7/c1-16-11-21-22-14-24(34)23-13-19(36)9-10-30(23,5)32(22,35)26(37)15-31(21,6)33(16,27(38)39)42-28(40)41-25-12-18-7-8-20(17(25)2)29(18,3)4/h9-10,16-18,20-22,25-26,37H,7-8,11-15H2,1-6H3,(H,38,39)/t16-,17-,18+,20-,21+,22+,25-,26+,30+,31+,32+,33+/m1/s1
• InChIKey: LUASXFNKMSHFRE-XJFUJFHRSA-N
• XLogP: 6.34
• TPSA: 110.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.70
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[[(1R,2R,3R,5S)-2,8,8-trimethyl-3-bicyclo[3.2.1]octanyl]oxycarbonyloxy]-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid?

The IUPAC name of (8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[[(1R,2R,3R,5S)-2,8,8-trimethyl-3-bicyclo[3.2.1]octanyl]oxycarbonyloxy]-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid (CID 91396951) is (8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[[(1R,2R,3R,5S)-2,8,8-trimethyl-3-bicyclo[3.2.1]octanyl]oxycarbonyloxy]-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid.

What is the SMILES notation for (8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[[(1R,2R,3R,5S)-2,8,8-trimethyl-3-bicyclo[3.2.1]octanyl]oxycarbonyloxy]-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid?

The canonical SMILES for (8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[[(1R,2R,3R,5S)-2,8,8-trimethyl-3-bicyclo[3.2.1]octanyl]oxycarbonyloxy]-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid is C[C@@H]1[C@H]2CC[C@@H](C[C@H]1OC(=O)O[C@]1(C(=O)O)[C@H](C)C[C@H]3[C@@H]4CC(F)=C5CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@@]31C)C2(C)C.

What is the InChIKey of (8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[[(1R,2R,3R,5S)-2,8,8-trimethyl-3-bicyclo[3.2.1]octanyl]oxycarbonyloxy]-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid?

The InChIKey is LUASXFNKMSHFRE-XJFUJFHRSA-N. The full InChI is InChI=1S/C33H44F2O7/c1-16-11-21-22-14-24(34)23-13-19(36)9-10-30(23,5)32(22,35)26(37)15-31(21,6)33(16,27(38)39)42-28(40)41-25-12-18-7-8-20(17(25)2)29(18,3)4/h9-10,16-18,20-22,25-26,37H,7-8,11-15H2,1-6H3,(H,38,39)/t16-,17-,18+,20-,21+,22+,25-,26+,30+,31+,32+,33+/m1/s1.

What are the key properties of (8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[[(1R,2R,3R,5S)-2,8,8-trimethyl-3-bicyclo[3.2.1]octanyl]oxycarbonyloxy]-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid?

(8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[[(1R,2R,3R,5S)-2,8,8-trimethyl-3-bicyclo[3.2.1]octanyl]oxycarbonyloxy]-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid has a molecular weight of 590.70 g/mol, XLogP of 6.34, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[[(1R,2R,3R,5S)-2,8,8-trimethyl-3-bicyclo[3.2.1]octanyl]oxycarbonyloxy]-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid is sourced from PubChem (CID 91396951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).