4-[(6R,8S,10S,11S,13S,14S)-17-(carboxymethyl)-6,9-difluoro-11,15-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-3-hydroxy-4-oxobutanoic acid

C25H30F2O9 — CID 6454062

About 4-[(6R,8S,10S,11S,13S,14S)-17-(carboxymethyl)-6,9-difluoro-11,15-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-3-hydroxy-4-oxobutanoic acid

4-[(6R,8S,10S,11S,13S,14S)-17-(carboxymethyl)-6,9-difluoro-11,15-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-3-hydroxy-4-oxobutanoic acid (PubChem CID 6454062) has the molecular formula C25H30F2O9 and a molecular weight of 512.50 g/mol. Its IUPAC name is 4-[(6R,8S,10S,11S,13S,14S)-17-(carboxymethyl)-6,9-difluoro-11,15-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-3-hydroxy-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[(6R,8S,10S,11S,13S,14S)-17-(carboxymethyl)-6,9-difluoro-11,15-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-3-hydroxy-4-oxobutanoic acid
• PubChem CID: 6454062
• Molecular Formula: C25H30F2O9
• Molecular Weight: 512.50 g/mol
• Exact Mass: 512.19
• IUPAC Name: 4-[(6R,8S,10S,11S,13S,14S)-17-(carboxymethyl)-6,9-difluoro-11,15-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-3-hydroxy-4-oxobutanoic acid
• SMILES: C[C@]12C=CC(=O)C=C1[C@H](F)C[C@H]1[C@@H]3C(O)CC(CC(=O)O)(C(=O)C(O)CC(=O)O)[C@@]3(C)C[C@H](O)C12F
• InChI: InChI=1S/C25H30F2O9/c1-22-4-3-11(28)5-12(22)14(26)6-13-20-16(30)8-24(10-19(34)35,21(36)15(29)7-18(32)33)23(20,2)9-17(31)25(13,22)27/h3-5,13-17,20,29-31H,6-10H2,1-2H3,(H,32,33)(H,34,35)/t13-,14+,15?,16?,17-,20+,22-,23-,24?,25?/m0/s1
• InChIKey: OFCRAJRIKCHJSY-HIGXOGFFSA-N
• XLogP: 1.14
• TPSA: 169.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.50
LogP ≤ 5	1.14
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[(6R,8S,10S,11S,13S,14S)-17-(carboxymethyl)-6,9-difluoro-11,15-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-3-hydroxy-4-oxobutanoic acid?

The IUPAC name of 4-[(6R,8S,10S,11S,13S,14S)-17-(carboxymethyl)-6,9-difluoro-11,15-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-3-hydroxy-4-oxobutanoic acid (CID 6454062) is 4-[(6R,8S,10S,11S,13S,14S)-17-(carboxymethyl)-6,9-difluoro-11,15-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-3-hydroxy-4-oxobutanoic acid.

What is the SMILES notation for 4-[(6R,8S,10S,11S,13S,14S)-17-(carboxymethyl)-6,9-difluoro-11,15-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-3-hydroxy-4-oxobutanoic acid?

The canonical SMILES for 4-[(6R,8S,10S,11S,13S,14S)-17-(carboxymethyl)-6,9-difluoro-11,15-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-3-hydroxy-4-oxobutanoic acid is C[C@]12C=CC(=O)C=C1[C@H](F)C[C@H]1[C@@H]3C(O)CC(CC(=O)O)(C(=O)C(O)CC(=O)O)[C@@]3(C)C[C@H](O)C12F.

What is the InChIKey of 4-[(6R,8S,10S,11S,13S,14S)-17-(carboxymethyl)-6,9-difluoro-11,15-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-3-hydroxy-4-oxobutanoic acid?

The InChIKey is OFCRAJRIKCHJSY-HIGXOGFFSA-N. The full InChI is InChI=1S/C25H30F2O9/c1-22-4-3-11(28)5-12(22)14(26)6-13-20-16(30)8-24(10-19(34)35,21(36)15(29)7-18(32)33)23(20,2)9-17(31)25(13,22)27/h3-5,13-17,20,29-31H,6-10H2,1-2H3,(H,32,33)(H,34,35)/t13-,14+,15?,16?,17-,20+,22-,23-,24?,25?/m0/s1.

What are the key properties of 4-[(6R,8S,10S,11S,13S,14S)-17-(carboxymethyl)-6,9-difluoro-11,15-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-3-hydroxy-4-oxobutanoic acid?

4-[(6R,8S,10S,11S,13S,14S)-17-(carboxymethyl)-6,9-difluoro-11,15-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-3-hydroxy-4-oxobutanoic acid has a molecular weight of 512.50 g/mol, XLogP of 1.14, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(6R,8S,10S,11S,13S,14S)-17-(carboxymethyl)-6,9-difluoro-11,15-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-3-hydroxy-4-oxobutanoic acid is sourced from PubChem (CID 6454062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).