(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonyloxy-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid

C32H44F2O7 — CID 59819598

About (6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonyloxy-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid

(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonyloxy-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid (PubChem CID 59819598) has the molecular formula C32H44F2O7 and a molecular weight of 578.69 g/mol. Its IUPAC name is (6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonyloxy-3-oxo-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,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonyloxy-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid
• PubChem CID: 59819598
• Molecular Formula: C32H44F2O7
• Molecular Weight: 578.69 g/mol
• Exact Mass: 578.31
• IUPAC Name: (6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonyloxy-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid
• SMILES: CC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)O[C@]1(C(=O)O)[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
• InChI: InChI=1S/C32H44F2O7/c1-16(2)20-8-7-17(3)11-25(20)40-28(39)41-32(27(37)38)18(4)12-21-22-14-24(33)23-13-19(35)9-10-29(23,5)31(22,34)26(36)15-30(21,32)6/h9-10,13,16-18,20-22,24-26,36H,7-8,11-12,14-15H2,1-6H3,(H,37,38)/t17-,18+,20+,21-,22-,24-,25-,26-,29-,30-,31-,32-/m0/s1
• InChIKey: YTGBZMZBGLLKOV-FJZIXMOZSA-N
• XLogP: 5.99
• TPSA: 110.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.69
LogP ≤ 5	5.99
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,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonyloxy-3-oxo-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,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonyloxy-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid (CID 59819598) is (6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]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,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonyloxy-3-oxo-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,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonyloxy-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid is CC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)O[C@]1(C(=O)O)[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C.

What is the InChIKey of (6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonyloxy-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid?

The InChIKey is YTGBZMZBGLLKOV-FJZIXMOZSA-N. The full InChI is InChI=1S/C32H44F2O7/c1-16(2)20-8-7-17(3)11-25(20)40-28(39)41-32(27(37)38)18(4)12-21-22-14-24(33)23-13-19(35)9-10-29(23,5)31(22,34)26(36)15-30(21,32)6/h9-10,13,16-18,20-22,24-26,36H,7-8,11-12,14-15H2,1-6H3,(H,37,38)/t17-,18+,20+,21-,22-,24-,25-,26-,29-,30-,31-,32-/m0/s1.

What are the key properties of (6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonyloxy-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid?

(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonyloxy-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid has a molecular weight of 578.69 g/mol, XLogP of 5.99, 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,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-17-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonyloxy-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid is sourced from PubChem (CID 59819598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).