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

C26H34F2O7 — CID 67319071

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

(6S,8S,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid (PubChem CID 67319071) has the molecular formula C26H34F2O7 and a molecular weight of 496.55 g/mol. Its IUPAC name is (6S,8S,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid.

Molecular Properties

• Compound Name: (6S,8S,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid
• PubChem CID: 67319071
• Molecular Formula: C26H34F2O7
• Molecular Weight: 496.55 g/mol
• Exact Mass: 496.23
• IUPAC Name: (6S,8S,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-[(2-methylpropan-2-yl)oxycarbonyloxy]-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)C3(F)[C@@H](O)C[C@]2(C)[C@]1(OC(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C26H34F2O7/c1-13-9-15-16-11-18(27)17-10-14(29)7-8-23(17,5)25(16,28)19(30)12-24(15,6)26(13,20(31)32)35-21(33)34-22(2,3)4/h7-8,10,13,15-16,18-19,30H,9,11-12H2,1-6H3,(H,31,32)/t13-,15+,16+,18+,19+,23+,24+,25?,26-/m1/s1
• InChIKey: GDBSXFPCIKDFAN-XANXNVLXSA-N
• XLogP: 4.33
• TPSA: 110.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.55
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (6S,8S,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid (CID 67319071) is (6S,8S,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid.

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

The canonical SMILES for (6S,8S,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-[(2-methylpropan-2-yl)oxycarbonyloxy]-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)C3(F)[C@@H](O)C[C@]2(C)[C@]1(OC(=O)OC(C)(C)C)C(=O)O.

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

The InChIKey is GDBSXFPCIKDFAN-XANXNVLXSA-N. The full InChI is InChI=1S/C26H34F2O7/c1-13-9-15-16-11-18(27)17-10-14(29)7-8-23(17,5)25(16,28)19(30)12-24(15,6)26(13,20(31)32)35-21(33)34-22(2,3)4/h7-8,10,13,15-16,18-19,30H,9,11-12H2,1-6H3,(H,31,32)/t13-,15+,16+,18+,19+,23+,24+,25?,26-/m1/s1.

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

(6S,8S,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid has a molecular weight of 496.55 g/mol, XLogP of 4.33, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,8S,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid is sourced from PubChem (CID 67319071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).