(6R,8R,10S,11S,13S,14S,16R,17R)-7-(2-bicyclo[2.2.1]heptanyloxycarbonyloxy)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid

C29H36F2O7 — CID 68815092

About (6R,8R,10S,11S,13S,14S,16R,17R)-7-(2-bicyclo[2.2.1]heptanyloxycarbonyloxy)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid

(6R,8R,10S,11S,13S,14S,16R,17R)-7-(2-bicyclo[2.2.1]heptanyloxycarbonyloxy)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid (PubChem CID 68815092) has the molecular formula C29H36F2O7 and a molecular weight of 534.60 g/mol. Its IUPAC name is (6R,8R,10S,11S,13S,14S,16R,17R)-7-(2-bicyclo[2.2.1]heptanyloxycarbonyloxy)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid.

Molecular Properties

• Compound Name: (6R,8R,10S,11S,13S,14S,16R,17R)-7-(2-bicyclo[2.2.1]heptanyloxycarbonyloxy)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid
• PubChem CID: 68815092
• Molecular Formula: C29H36F2O7
• Molecular Weight: 534.60 g/mol
• Exact Mass: 534.24
• IUPAC Name: (6R,8R,10S,11S,13S,14S,16R,17R)-7-(2-bicyclo[2.2.1]heptanyloxycarbonyloxy)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid
• SMILES: C[C@@H]1C[C@H]2[C@@H]3C(OC(=O)OC4CC5CCC4C5)[C@H](F)C4=CC(=O)C=C[C@]4(C)C3(F)[C@@H](O)C[C@]2(C)[C@@H]1C(=O)O
• InChI: InChI=1S/C29H36F2O7/c1-13-8-17-22-24(38-26(36)37-19-10-14-4-5-15(19)9-14)23(30)18-11-16(32)6-7-28(18,3)29(22,31)20(33)12-27(17,2)21(13)25(34)35/h6-7,11,13-15,17,19-24,33H,4-5,8-10,12H2,1-3H3,(H,34,35)/t13-,14?,15?,17+,19?,20+,21+,22-,23-,24?,27+,28+,29?/m1/s1
• InChIKey: YKZUEYYMSDPJSG-OYUFBBLGSA-N
• XLogP: 4.57
• TPSA: 110.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.60
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (6R,8R,10S,11S,13S,14S,16R,17R)-7-(2-bicyclo[2.2.1]heptanyloxycarbonyloxy)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid?

The IUPAC name of (6R,8R,10S,11S,13S,14S,16R,17R)-7-(2-bicyclo[2.2.1]heptanyloxycarbonyloxy)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid (CID 68815092) is (6R,8R,10S,11S,13S,14S,16R,17R)-7-(2-bicyclo[2.2.1]heptanyloxycarbonyloxy)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid.

What is the SMILES notation for (6R,8R,10S,11S,13S,14S,16R,17R)-7-(2-bicyclo[2.2.1]heptanyloxycarbonyloxy)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid?

The canonical SMILES for (6R,8R,10S,11S,13S,14S,16R,17R)-7-(2-bicyclo[2.2.1]heptanyloxycarbonyloxy)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid is C[C@@H]1C[C@H]2[C@@H]3C(OC(=O)OC4CC5CCC4C5)[C@H](F)C4=CC(=O)C=C[C@]4(C)C3(F)[C@@H](O)C[C@]2(C)[C@@H]1C(=O)O.

What is the InChIKey of (6R,8R,10S,11S,13S,14S,16R,17R)-7-(2-bicyclo[2.2.1]heptanyloxycarbonyloxy)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid?

The InChIKey is YKZUEYYMSDPJSG-OYUFBBLGSA-N. The full InChI is InChI=1S/C29H36F2O7/c1-13-8-17-22-24(38-26(36)37-19-10-14-4-5-15(19)9-14)23(30)18-11-16(32)6-7-28(18,3)29(22,31)20(33)12-27(17,2)21(13)25(34)35/h6-7,11,13-15,17,19-24,33H,4-5,8-10,12H2,1-3H3,(H,34,35)/t13-,14?,15?,17+,19?,20+,21+,22-,23-,24?,27+,28+,29?/m1/s1.

What are the key properties of (6R,8R,10S,11S,13S,14S,16R,17R)-7-(2-bicyclo[2.2.1]heptanyloxycarbonyloxy)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid?

(6R,8R,10S,11S,13S,14S,16R,17R)-7-(2-bicyclo[2.2.1]heptanyloxycarbonyloxy)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid has a molecular weight of 534.60 g/mol, XLogP of 4.57, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,8R,10S,11S,13S,14S,16R,17R)-7-(2-bicyclo[2.2.1]heptanyloxycarbonyloxy)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid is sourced from PubChem (CID 68815092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).