[2-[(8S,9S,10R,13S,14S,16R,17S)-6-fluoro-10,13,16-trimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate

C24H31FO4 — CID 70583426

About [2-[(8S,9S,10R,13S,14S,16R,17S)-6-fluoro-10,13,16-trimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate

[2-[(8S,9S,10R,13S,14S,16R,17S)-6-fluoro-10,13,16-trimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate (PubChem CID 70583426) has the molecular formula C24H31FO4 and a molecular weight of 402.51 g/mol. Its IUPAC name is [2-[(8S,9S,10R,13S,14S,16R,17S)-6-fluoro-10,13,16-trimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate.

Molecular Properties

• Compound Name: [2-[(8S,9S,10R,13S,14S,16R,17S)-6-fluoro-10,13,16-trimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
• PubChem CID: 70583426
• Molecular Formula: C24H31FO4
• Molecular Weight: 402.51 g/mol
• Exact Mass: 402.22
• IUPAC Name: [2-[(8S,9S,10R,13S,14S,16R,17S)-6-fluoro-10,13,16-trimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
• SMILES: CC(=O)OCC(=O)[C@H]1[C@H](C)C[C@H]2[C@@H]3C=C(F)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
• InChI: InChI=1S/C24H31FO4/c1-13-9-18-16-11-20(25)19-10-15(27)5-7-23(19,3)17(16)6-8-24(18,4)22(13)21(28)12-29-14(2)26/h10-11,13,16-18,22H,5-9,12H2,1-4H3/t13-,16-,17+,18+,22-,23-,24+/m1/s1
• InChIKey: VWVGUYUVZPPRDJ-MGIJUUALSA-N
• XLogP: 4.59
• TPSA: 60.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.51
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [2-[(8S,9S,10R,13S,14S,16R,17S)-6-fluoro-10,13,16-trimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?

The IUPAC name of [2-[(8S,9S,10R,13S,14S,16R,17S)-6-fluoro-10,13,16-trimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate (CID 70583426) is [2-[(8S,9S,10R,13S,14S,16R,17S)-6-fluoro-10,13,16-trimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate.

What is the SMILES notation for [2-[(8S,9S,10R,13S,14S,16R,17S)-6-fluoro-10,13,16-trimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?

The canonical SMILES for [2-[(8S,9S,10R,13S,14S,16R,17S)-6-fluoro-10,13,16-trimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate is CC(=O)OCC(=O)[C@H]1[C@H](C)C[C@H]2[C@@H]3C=C(F)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C.

What is the InChIKey of [2-[(8S,9S,10R,13S,14S,16R,17S)-6-fluoro-10,13,16-trimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?

The InChIKey is VWVGUYUVZPPRDJ-MGIJUUALSA-N. The full InChI is InChI=1S/C24H31FO4/c1-13-9-18-16-11-20(25)19-10-15(27)5-7-23(19,3)17(16)6-8-24(18,4)22(13)21(28)12-29-14(2)26/h10-11,13,16-18,22H,5-9,12H2,1-4H3/t13-,16-,17+,18+,22-,23-,24+/m1/s1.

What are the key properties of [2-[(8S,9S,10R,13S,14S,16R,17S)-6-fluoro-10,13,16-trimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?

[2-[(8S,9S,10R,13S,14S,16R,17S)-6-fluoro-10,13,16-trimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate has a molecular weight of 402.51 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(8S,9S,10R,13S,14S,16R,17S)-6-fluoro-10,13,16-trimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate is sourced from PubChem (CID 70583426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).