(6S,8S,9R,10S,11S,13S,14S,16R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-(4-propan-2-ylcyclohexyl)oxycarbonyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid

C31H42F2O7 — CID 143461989

About (6S,8S,9R,10S,11S,13S,14S,16R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-(4-propan-2-ylcyclohexyl)oxycarbonyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid

(6S,8S,9R,10S,11S,13S,14S,16R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-(4-propan-2-ylcyclohexyl)oxycarbonyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid (PubChem CID 143461989) has the molecular formula C31H42F2O7 and a molecular weight of 564.67 g/mol. Its IUPAC name is (6S,8S,9R,10S,11S,13S,14S,16R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-(4-propan-2-ylcyclohexyl)oxycarbonyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid.

Molecular Properties

• Compound Name: (6S,8S,9R,10S,11S,13S,14S,16R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-(4-propan-2-ylcyclohexyl)oxycarbonyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid
• PubChem CID: 143461989
• Molecular Formula: C31H42F2O7
• Molecular Weight: 564.67 g/mol
• Exact Mass: 564.29
• IUPAC Name: (6S,8S,9R,10S,11S,13S,14S,16R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-(4-propan-2-ylcyclohexyl)oxycarbonyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid
• SMILES: CC(C)C1CCC(OC(=O)OC2(C(=O)O)[C@H](C)C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@@]32C)CC1
• InChI: InChI=1S/C31H42F2O7/c1-16(2)18-6-8-20(9-7-18)39-27(38)40-31(26(36)37)17(3)12-21-22-14-24(32)23-13-19(34)10-11-28(23,4)30(22,33)25(35)15-29(21,31)5/h10-11,13,16-18,20-22,24-25,35H,6-9,12,14-15H2,1-5H3,(H,36,37)/t17-,18?,20?,21+,22+,24+,25+,28+,29+,30+,31?/m1/s1
• InChIKey: SDEUKSYSAUHVDX-DHFNSSBDSA-N
• XLogP: 5.74
• TPSA: 110.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.67
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (6S,8S,9R,10S,11S,13S,14S,16R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-(4-propan-2-ylcyclohexyl)oxycarbonyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid?

The IUPAC name of (6S,8S,9R,10S,11S,13S,14S,16R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-(4-propan-2-ylcyclohexyl)oxycarbonyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid (CID 143461989) is (6S,8S,9R,10S,11S,13S,14S,16R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-(4-propan-2-ylcyclohexyl)oxycarbonyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid.

What is the SMILES notation for (6S,8S,9R,10S,11S,13S,14S,16R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-(4-propan-2-ylcyclohexyl)oxycarbonyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid?

The canonical SMILES for (6S,8S,9R,10S,11S,13S,14S,16R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-(4-propan-2-ylcyclohexyl)oxycarbonyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid is CC(C)C1CCC(OC(=O)OC2(C(=O)O)[C@H](C)C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@@]32C)CC1.

What is the InChIKey of (6S,8S,9R,10S,11S,13S,14S,16R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-(4-propan-2-ylcyclohexyl)oxycarbonyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid?

The InChIKey is SDEUKSYSAUHVDX-DHFNSSBDSA-N. The full InChI is InChI=1S/C31H42F2O7/c1-16(2)18-6-8-20(9-7-18)39-27(38)40-31(26(36)37)17(3)12-21-22-14-24(32)23-13-19(34)10-11-28(23,4)30(22,33)25(35)15-29(21,31)5/h10-11,13,16-18,20-22,24-25,35H,6-9,12,14-15H2,1-5H3,(H,36,37)/t17-,18?,20?,21+,22+,24+,25+,28+,29+,30+,31?/m1/s1.

What are the key properties of (6S,8S,9R,10S,11S,13S,14S,16R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-(4-propan-2-ylcyclohexyl)oxycarbonyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid?

(6S,8S,9R,10S,11S,13S,14S,16R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-(4-propan-2-ylcyclohexyl)oxycarbonyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid has a molecular weight of 564.67 g/mol, XLogP of 5.74, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,8S,9R,10S,11S,13S,14S,16R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-(4-propan-2-ylcyclohexyl)oxycarbonyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid is sourced from PubChem (CID 143461989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).