(6S,8S,9R,13S,14S,16R,17R)-9-fluoro-11-hydroxy-6,10,13,16-tetramethyl-17-[(1S,2R)-2-methylcyclohexyl]oxycarbonyloxy-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid

C30H41FO7 — CID 143461970

About (6S,8S,9R,13S,14S,16R,17R)-9-fluoro-11-hydroxy-6,10,13,16-tetramethyl-17-[(1S,2R)-2-methylcyclohexyl]oxycarbonyloxy-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid

(6S,8S,9R,13S,14S,16R,17R)-9-fluoro-11-hydroxy-6,10,13,16-tetramethyl-17-[(1S,2R)-2-methylcyclohexyl]oxycarbonyloxy-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid (PubChem CID 143461970) has the molecular formula C30H41FO7 and a molecular weight of 532.65 g/mol. Its IUPAC name is (6S,8S,9R,13S,14S,16R,17R)-9-fluoro-11-hydroxy-6,10,13,16-tetramethyl-17-[(1S,2R)-2-methylcyclohexyl]oxycarbonyloxy-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid.

Molecular Properties

• Compound Name: (6S,8S,9R,13S,14S,16R,17R)-9-fluoro-11-hydroxy-6,10,13,16-tetramethyl-17-[(1S,2R)-2-methylcyclohexyl]oxycarbonyloxy-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid
• PubChem CID: 143461970
• Molecular Formula: C30H41FO7
• Molecular Weight: 532.65 g/mol
• Exact Mass: 532.28
• IUPAC Name: (6S,8S,9R,13S,14S,16R,17R)-9-fluoro-11-hydroxy-6,10,13,16-tetramethyl-17-[(1S,2R)-2-methylcyclohexyl]oxycarbonyloxy-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid
• SMILES: C[C@@H]1CCCC[C@@H]1OC(=O)O[C@]1(C(=O)O)[C@H](C)C[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=CC4(C)[C@@]3(F)C(O)C[C@@]21C
• InChI: InChI=1S/C30H41FO7/c1-16-8-6-7-9-23(16)37-26(36)38-30(25(34)35)18(3)13-21-22-12-17(2)20-14-19(32)10-11-27(20,4)29(22,31)24(33)15-28(21,30)5/h10-11,14,16-18,21-24,33H,6-9,12-13,15H2,1-5H3,(H,34,35)/t16-,17+,18-,21+,22+,23+,24?,27?,28+,29+,30+/m1/s1
• InChIKey: YDWCXVXNZZMPBS-JEPICGBASA-N
• XLogP: 5.40
• TPSA: 110.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.65
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (6S,8S,9R,13S,14S,16R,17R)-9-fluoro-11-hydroxy-6,10,13,16-tetramethyl-17-[(1S,2R)-2-methylcyclohexyl]oxycarbonyloxy-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid (CID 143461970) is (6S,8S,9R,13S,14S,16R,17R)-9-fluoro-11-hydroxy-6,10,13,16-tetramethyl-17-[(1S,2R)-2-methylcyclohexyl]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,9R,13S,14S,16R,17R)-9-fluoro-11-hydroxy-6,10,13,16-tetramethyl-17-[(1S,2R)-2-methylcyclohexyl]oxycarbonyloxy-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid?

The canonical SMILES for (6S,8S,9R,13S,14S,16R,17R)-9-fluoro-11-hydroxy-6,10,13,16-tetramethyl-17-[(1S,2R)-2-methylcyclohexyl]oxycarbonyloxy-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid is C[C@@H]1CCCC[C@@H]1OC(=O)O[C@]1(C(=O)O)[C@H](C)C[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=CC4(C)[C@@]3(F)C(O)C[C@@]21C.

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

The InChIKey is YDWCXVXNZZMPBS-JEPICGBASA-N. The full InChI is InChI=1S/C30H41FO7/c1-16-8-6-7-9-23(16)37-26(36)38-30(25(34)35)18(3)13-21-22-12-17(2)20-14-19(32)10-11-27(20,4)29(22,31)24(33)15-28(21,30)5/h10-11,14,16-18,21-24,33H,6-9,12-13,15H2,1-5H3,(H,34,35)/t16-,17+,18-,21+,22+,23+,24?,27?,28+,29+,30+/m1/s1.

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

(6S,8S,9R,13S,14S,16R,17R)-9-fluoro-11-hydroxy-6,10,13,16-tetramethyl-17-[(1S,2R)-2-methylcyclohexyl]oxycarbonyloxy-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid has a molecular weight of 532.65 g/mol, XLogP of 5.40, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,8S,9R,13S,14S,16R,17R)-9-fluoro-11-hydroxy-6,10,13,16-tetramethyl-17-[(1S,2R)-2-methylcyclohexyl]oxycarbonyloxy-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid is sourced from PubChem (CID 143461970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).