(6S,8S,10S,11S,13S,14S,16R,17S)-17-(4-ethylcyclohexyl)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

C30H40F2O7 — CID 67317795

About (6S,8S,10S,11S,13S,14S,16R,17S)-17-(4-ethylcyclohexyl)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,10S,11S,13S,14S,16R,17S)-17-(4-ethylcyclohexyl)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 67317795) has the molecular formula C30H40F2O7 and a molecular weight of 550.64 g/mol. Its IUPAC name is (6S,8S,10S,11S,13S,14S,16R,17S)-17-(4-ethylcyclohexyl)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,10S,11S,13S,14S,16R,17S)-17-(4-ethylcyclohexyl)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: 67317795
• Molecular Formula: C30H40F2O7
• Molecular Weight: 550.64 g/mol
• Exact Mass: 550.27
• IUPAC Name: (6S,8S,10S,11S,13S,14S,16R,17S)-17-(4-ethylcyclohexyl)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: CCC1CCC(OC(=O)O[C@@]2(C(=O)O)[C@H](C)C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)C4(F)[C@@H](O)C[C@@]32C)CC1
• InChI: InChI=1S/C30H40F2O7/c1-5-17-6-8-19(9-7-17)38-26(37)39-30(25(35)36)16(2)12-20-21-14-23(31)22-13-18(33)10-11-27(22,3)29(21,32)24(34)15-28(20,30)4/h10-11,13,16-17,19-21,23-24,34H,5-9,12,14-15H2,1-4H3,(H,35,36)/t16-,17?,19?,20+,21+,23+,24+,27+,28+,29?,30-/m1/s1
• InChIKey: OAKGEEBEOYCINH-FBVKFGESSA-N
• XLogP: 5.50
• TPSA: 110.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.64
LogP ≤ 5	5.50
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-(4-ethylcyclohexyl)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,10S,11S,13S,14S,16R,17S)-17-(4-ethylcyclohexyl)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 67317795) is (6S,8S,10S,11S,13S,14S,16R,17S)-17-(4-ethylcyclohexyl)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,10S,11S,13S,14S,16R,17S)-17-(4-ethylcyclohexyl)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,10S,11S,13S,14S,16R,17S)-17-(4-ethylcyclohexyl)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 CCC1CCC(OC(=O)O[C@@]2(C(=O)O)[C@H](C)C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)C4(F)[C@@H](O)C[C@@]32C)CC1.

What is the InChIKey of (6S,8S,10S,11S,13S,14S,16R,17S)-17-(4-ethylcyclohexyl)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 OAKGEEBEOYCINH-FBVKFGESSA-N. The full InChI is InChI=1S/C30H40F2O7/c1-5-17-6-8-19(9-7-17)38-26(37)39-30(25(35)36)16(2)12-20-21-14-23(31)22-13-18(33)10-11-27(22,3)29(21,32)24(34)15-28(20,30)4/h10-11,13,16-17,19-21,23-24,34H,5-9,12,14-15H2,1-4H3,(H,35,36)/t16-,17?,19?,20+,21+,23+,24+,27+,28+,29?,30-/m1/s1.

What are the key properties of (6S,8S,10S,11S,13S,14S,16R,17S)-17-(4-ethylcyclohexyl)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,10S,11S,13S,14S,16R,17S)-17-(4-ethylcyclohexyl)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 550.64 g/mol, XLogP of 5.50, 4 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-(4-ethylcyclohexyl)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 67317795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).