2-[2-[2-(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-oxoethoxy]-2-oxoethoxy]acetic acid

C26H33FO9 — CID 123998836

About 2-[2-[2-(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-oxoethoxy]-2-oxoethoxy]acetic acid

2-[2-[2-(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-oxoethoxy]-2-oxoethoxy]acetic acid (PubChem CID 123998836) has the molecular formula C26H33FO9 and a molecular weight of 508.54 g/mol. Its IUPAC name is 2-[2-[2-(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-oxoethoxy]-2-oxoethoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[2-(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-oxoethoxy]-2-oxoethoxy]acetic acid
• PubChem CID: 123998836
• Molecular Formula: C26H33FO9
• Molecular Weight: 508.54 g/mol
• Exact Mass: 508.21
• IUPAC Name: 2-[2-[2-(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-oxoethoxy]-2-oxoethoxy]acetic acid
• SMILES: CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)COC(=O)COCC(=O)O
• InChI: InChI=1S/C26H33FO9/c1-14-8-18-17-5-4-15-9-16(28)6-7-23(15,2)25(17,27)19(29)10-24(18,3)26(14,34)20(30)11-36-22(33)13-35-12-21(31)32/h6-7,9,14,17-19,29,34H,4-5,8,10-13H2,1-3H3,(H,31,32)
• InChIKey: PDHJXYRBAZOLQJ-UHFFFAOYSA-N
• XLogP: 1.55
• TPSA: 147.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.54
LogP ≤ 5	1.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(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-oxoethoxy]-2-oxoethoxy]acetic acid?

The IUPAC name of 2-[2-[2-(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-oxoethoxy]-2-oxoethoxy]acetic acid (CID 123998836) is 2-[2-[2-(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-oxoethoxy]-2-oxoethoxy]acetic acid.

What is the SMILES notation for 2-[2-[2-(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-oxoethoxy]-2-oxoethoxy]acetic acid?

The canonical SMILES for 2-[2-[2-(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-oxoethoxy]-2-oxoethoxy]acetic acid is CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)COC(=O)COCC(=O)O.

What is the InChIKey of 2-[2-[2-(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-oxoethoxy]-2-oxoethoxy]acetic acid?

The InChIKey is PDHJXYRBAZOLQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FO9/c1-14-8-18-17-5-4-15-9-16(28)6-7-23(15,2)25(17,27)19(29)10-24(18,3)26(14,34)20(30)11-36-22(33)13-35-12-21(31)32/h6-7,9,14,17-19,29,34H,4-5,8,10-13H2,1-3H3,(H,31,32).

What are the key properties of 2-[2-[2-(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-oxoethoxy]-2-oxoethoxy]acetic acid?

2-[2-[2-(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-oxoethoxy]-2-oxoethoxy]acetic acid has a molecular weight of 508.54 g/mol, XLogP of 1.55, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-(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-oxoethoxy]-2-oxoethoxy]acetic acid is sourced from PubChem (CID 123998836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).