(6S,8S,10S,11S,13S,14S,16R,17S)-17-(2,2-dimethylpropoxycarbonyloxy)-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

C27H36F2O7 — CID 67318778

About (6S,8S,10S,11S,13S,14S,16R,17S)-17-(2,2-dimethylpropoxycarbonyloxy)-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,10S,11S,13S,14S,16R,17S)-17-(2,2-dimethylpropoxycarbonyloxy)-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 67318778) has the molecular formula C27H36F2O7 and a molecular weight of 510.57 g/mol. Its IUPAC name is (6S,8S,10S,11S,13S,14S,16R,17S)-17-(2,2-dimethylpropoxycarbonyloxy)-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,10S,11S,13S,14S,16R,17S)-17-(2,2-dimethylpropoxycarbonyloxy)-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: 67318778
• Molecular Formula: C27H36F2O7
• Molecular Weight: 510.57 g/mol
• Exact Mass: 510.24
• IUPAC Name: (6S,8S,10S,11S,13S,14S,16R,17S)-17-(2,2-dimethylpropoxycarbonyloxy)-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)C3(F)[C@@H](O)C[C@]2(C)[C@]1(OC(=O)OCC(C)(C)C)C(=O)O
• InChI: InChI=1S/C27H36F2O7/c1-14-9-16-17-11-19(28)18-10-15(30)7-8-24(18,5)26(17,29)20(31)12-25(16,6)27(14,21(32)33)36-22(34)35-13-23(2,3)4/h7-8,10,14,16-17,19-20,31H,9,11-13H2,1-6H3,(H,32,33)/t14-,16+,17+,19+,20+,24+,25+,26?,27-/m1/s1
• InChIKey: OUQJRSNCGJKQJR-LFHLULLFSA-N
• XLogP: 4.57
• TPSA: 110.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.57
LogP ≤ 5	4.57
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)-17-(2,2-dimethylpropoxycarbonyloxy)-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,10S,11S,13S,14S,16R,17S)-17-(2,2-dimethylpropoxycarbonyloxy)-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 67318778) is (6S,8S,10S,11S,13S,14S,16R,17S)-17-(2,2-dimethylpropoxycarbonyloxy)-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,10S,11S,13S,14S,16R,17S)-17-(2,2-dimethylpropoxycarbonyloxy)-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,10S,11S,13S,14S,16R,17S)-17-(2,2-dimethylpropoxycarbonyloxy)-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)C3(F)[C@@H](O)C[C@]2(C)[C@]1(OC(=O)OCC(C)(C)C)C(=O)O.

What is the InChIKey of (6S,8S,10S,11S,13S,14S,16R,17S)-17-(2,2-dimethylpropoxycarbonyloxy)-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 OUQJRSNCGJKQJR-LFHLULLFSA-N. The full InChI is InChI=1S/C27H36F2O7/c1-14-9-16-17-11-19(28)18-10-15(30)7-8-24(18,5)26(17,29)20(31)12-25(16,6)27(14,21(32)33)36-22(34)35-13-23(2,3)4/h7-8,10,14,16-17,19-20,31H,9,11-13H2,1-6H3,(H,32,33)/t14-,16+,17+,19+,20+,24+,25+,26?,27-/m1/s1.

What are the key properties of (6S,8S,10S,11S,13S,14S,16R,17S)-17-(2,2-dimethylpropoxycarbonyloxy)-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,10S,11S,13S,14S,16R,17S)-17-(2,2-dimethylpropoxycarbonyloxy)-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 510.57 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 (6S,8S,10S,11S,13S,14S,16R,17S)-17-(2,2-dimethylpropoxycarbonyloxy)-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 67318778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).