1-O-[2-[(9R,10S,11S,13S,16S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethyl] 5-O-[(7R,11S,13S,17S)-7,11,13-trimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] pentanedioate

C47H65FO9 — CID 166888282

About 1-O-[2-[(9R,10S,11S,13S,16S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethyl] 5-O-[(7R,11S,13S,17S)-7,11,13-trimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] pentanedioate

1-O-[2-[(9R,10S,11S,13S,16S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethyl] 5-O-[(7R,11S,13S,17S)-7,11,13-trimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] pentanedioate (PubChem CID 166888282) has the molecular formula C47H65FO9 and a molecular weight of 793.03 g/mol. Its IUPAC name is 1-O-[2-[(9R,10S,11S,13S,16S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethyl] 5-O-[(7R,11S,13S,17S)-7,11,13-trimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] pentanedioate.

Molecular Properties

• Compound Name: 1-O-[2-[(9R,10S,11S,13S,16S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethyl] 5-O-[(7R,11S,13S,17S)-7,11,13-trimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] pentanedioate
• PubChem CID: 166888282
• Molecular Formula: C47H65FO9
• Molecular Weight: 793.03 g/mol
• Exact Mass: 792.46
• IUPAC Name: 1-O-[2-[(9R,10S,11S,13S,16S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethyl] 5-O-[(7R,11S,13S,17S)-7,11,13-trimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] pentanedioate
• SMILES: CC1C[C@@]2(C)C(CC[C@@H]2OC(=O)CCCC(=O)OCC(O)[C@@]2(O)[C@@H](C)CC3C4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@@]32C)C2C(C)CC3=CC(=O)CCC3C12
• InChI: InChI=1S/C47H65FO9/c1-25-18-28-20-30(49)11-12-32(28)41-26(2)22-43(4)34(42(25)41)14-15-38(43)57-40(54)9-7-8-39(53)56-24-37(52)47(55)27(3)19-35-33-13-10-29-21-31(50)16-17-44(29,5)46(33,48)36(51)23-45(35,47)6/h16-17,20-21,25-27,32-38,41-42,51-52,55H,7-15,18-19,22-24H2,1-6H3/t25?,26?,27-,32?,33?,34?,35?,36-,37?,38-,41?,42?,43-,44-,45-,46-,47-/m0/s1
• InChIKey: ZYVXXQBCGHONNI-MQCGWTJPSA-N
• XLogP: 6.95
• TPSA: 147.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.03
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-[(9R,10S,11S,13S,16S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethyl] 5-O-[(7R,11S,13S,17S)-7,11,13-trimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] pentanedioate?

The IUPAC name of 1-O-[2-[(9R,10S,11S,13S,16S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethyl] 5-O-[(7R,11S,13S,17S)-7,11,13-trimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] pentanedioate (CID 166888282) is 1-O-[2-[(9R,10S,11S,13S,16S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethyl] 5-O-[(7R,11S,13S,17S)-7,11,13-trimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] pentanedioate.

What is the SMILES notation for 1-O-[2-[(9R,10S,11S,13S,16S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethyl] 5-O-[(7R,11S,13S,17S)-7,11,13-trimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] pentanedioate?

The canonical SMILES for 1-O-[2-[(9R,10S,11S,13S,16S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethyl] 5-O-[(7R,11S,13S,17S)-7,11,13-trimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] pentanedioate is CC1C[C@@]2(C)C(CC[C@@H]2OC(=O)CCCC(=O)OCC(O)[C@@]2(O)[C@@H](C)CC3C4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@@]32C)C2C(C)CC3=CC(=O)CCC3C12.

What is the InChIKey of 1-O-[2-[(9R,10S,11S,13S,16S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethyl] 5-O-[(7R,11S,13S,17S)-7,11,13-trimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] pentanedioate?

The InChIKey is ZYVXXQBCGHONNI-MQCGWTJPSA-N. The full InChI is InChI=1S/C47H65FO9/c1-25-18-28-20-30(49)11-12-32(28)41-26(2)22-43(4)34(42(25)41)14-15-38(43)57-40(54)9-7-8-39(53)56-24-37(52)47(55)27(3)19-35-33-13-10-29-21-31(50)16-17-44(29,5)46(33,48)36(51)23-45(35,47)6/h16-17,20-21,25-27,32-38,41-42,51-52,55H,7-15,18-19,22-24H2,1-6H3/t25?,26?,27-,32?,33?,34?,35?,36-,37?,38-,41?,42?,43-,44-,45-,46-,47-/m0/s1.

What are the key properties of 1-O-[2-[(9R,10S,11S,13S,16S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethyl] 5-O-[(7R,11S,13S,17S)-7,11,13-trimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] pentanedioate?

1-O-[2-[(9R,10S,11S,13S,16S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethyl] 5-O-[(7R,11S,13S,17S)-7,11,13-trimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] pentanedioate has a molecular weight of 793.03 g/mol, XLogP of 6.95, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[2-[(9R,10S,11S,13S,16S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethyl] 5-O-[(7R,11S,13S,17S)-7,11,13-trimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] pentanedioate is sourced from PubChem (CID 166888282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).