(6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-[[(1R,2R)-3,3-dimethyl-2-bicyclo[4.2.0]octanyl]oxycarbonyloxy]-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid

C32H42F2O7 — CID 71194167

About (6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-[[(1R,2R)-3,3-dimethyl-2-bicyclo[4.2.0]octanyl]oxycarbonyloxy]-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid

(6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-[[(1R,2R)-3,3-dimethyl-2-bicyclo[4.2.0]octanyl]oxycarbonyloxy]-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid (PubChem CID 71194167) has the molecular formula C32H42F2O7 and a molecular weight of 576.68 g/mol. Its IUPAC name is (6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-[[(1R,2R)-3,3-dimethyl-2-bicyclo[4.2.0]octanyl]oxycarbonyloxy]-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid.

Molecular Properties

• Compound Name: (6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-[[(1R,2R)-3,3-dimethyl-2-bicyclo[4.2.0]octanyl]oxycarbonyloxy]-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid
• PubChem CID: 71194167
• Molecular Formula: C32H42F2O7
• Molecular Weight: 576.68 g/mol
• Exact Mass: 576.29
• IUPAC Name: (6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-[[(1R,2R)-3,3-dimethyl-2-bicyclo[4.2.0]octanyl]oxycarbonyloxy]-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid
• SMILES: C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)O[C@@H]1[C@@H]2CCC2CCC1(C)C)C(=O)O
• InChI: InChI=1S/C32H42F2O7/c1-16-12-20-21-14-23(33)22-13-18(35)9-11-29(22,4)31(21,34)24(36)15-30(20,5)32(16,26(37)38)41-27(39)40-25-19-7-6-17(19)8-10-28(25,2)3/h9,11,13,16-17,19-21,23-25,36H,6-8,10,12,14-15H2,1-5H3,(H,37,38)/t16-,17?,19-,20+,21+,23+,24+,25-,29+,30+,31+,32+/m1/s1
• InChIKey: KMFBFHNHJQCLAJ-AQGUFQHTSA-N
• XLogP: 5.74
• TPSA: 110.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.68
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-[[(1R,2R)-3,3-dimethyl-2-bicyclo[4.2.0]octanyl]oxycarbonyloxy]-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid?

The IUPAC name of (6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-[[(1R,2R)-3,3-dimethyl-2-bicyclo[4.2.0]octanyl]oxycarbonyloxy]-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid (CID 71194167) is (6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-[[(1R,2R)-3,3-dimethyl-2-bicyclo[4.2.0]octanyl]oxycarbonyloxy]-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid.

What is the SMILES notation for (6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-[[(1R,2R)-3,3-dimethyl-2-bicyclo[4.2.0]octanyl]oxycarbonyloxy]-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid?

The canonical SMILES for (6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-[[(1R,2R)-3,3-dimethyl-2-bicyclo[4.2.0]octanyl]oxycarbonyloxy]-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid is C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)O[C@@H]1[C@@H]2CCC2CCC1(C)C)C(=O)O.

What is the InChIKey of (6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-[[(1R,2R)-3,3-dimethyl-2-bicyclo[4.2.0]octanyl]oxycarbonyloxy]-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid?

The InChIKey is KMFBFHNHJQCLAJ-AQGUFQHTSA-N. The full InChI is InChI=1S/C32H42F2O7/c1-16-12-20-21-14-23(33)22-13-18(35)9-11-29(22,4)31(21,34)24(36)15-30(20,5)32(16,26(37)38)41-27(39)40-25-19-7-6-17(19)8-10-28(25,2)3/h9,11,13,16-17,19-21,23-25,36H,6-8,10,12,14-15H2,1-5H3,(H,37,38)/t16-,17?,19-,20+,21+,23+,24+,25-,29+,30+,31+,32+/m1/s1.

What are the key properties of (6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-[[(1R,2R)-3,3-dimethyl-2-bicyclo[4.2.0]octanyl]oxycarbonyloxy]-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid?

(6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-[[(1R,2R)-3,3-dimethyl-2-bicyclo[4.2.0]octanyl]oxycarbonyloxy]-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid has a molecular weight of 576.68 g/mol, XLogP of 5.74, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-[[(1R,2R)-3,3-dimethyl-2-bicyclo[4.2.0]octanyl]oxycarbonyloxy]-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid is sourced from PubChem (CID 71194167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).