fluoromethyl (8S,9R,10R,13S,14S)-11-hydroxy-10,13-dimethyl-3-oxo-17-propan-2-yloxycarbonyloxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate

C25H35FO7 — CID 67120957

About fluoromethyl (8S,9R,10R,13S,14S)-11-hydroxy-10,13-dimethyl-3-oxo-17-propan-2-yloxycarbonyloxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate

fluoromethyl (8S,9R,10R,13S,14S)-11-hydroxy-10,13-dimethyl-3-oxo-17-propan-2-yloxycarbonyloxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate (PubChem CID 67120957) has the molecular formula C25H35FO7 and a molecular weight of 466.55 g/mol. Its IUPAC name is fluoromethyl (8S,9R,10R,13S,14S)-11-hydroxy-10,13-dimethyl-3-oxo-17-propan-2-yloxycarbonyloxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate.

Molecular Properties

• Compound Name: fluoromethyl (8S,9R,10R,13S,14S)-11-hydroxy-10,13-dimethyl-3-oxo-17-propan-2-yloxycarbonyloxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
• PubChem CID: 67120957
• Molecular Formula: C25H35FO7
• Molecular Weight: 466.55 g/mol
• Exact Mass: 466.24
• IUPAC Name: fluoromethyl (8S,9R,10R,13S,14S)-11-hydroxy-10,13-dimethyl-3-oxo-17-propan-2-yloxycarbonyloxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
• SMILES: CC(C)OC(=O)OC1(C(=O)OCF)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3C(O)C[C@@]21C
• InChI: InChI=1S/C25H35FO7/c1-14(2)32-22(30)33-25(21(29)31-13-26)10-8-18-17-6-5-15-11-16(27)7-9-23(15,3)20(17)19(28)12-24(18,25)4/h11,14,17-20,28H,5-10,12-13H2,1-4H3/t17-,18-,19?,20-,23-,24-,25?/m0/s1
• InChIKey: RKQGZLQWSUDPSB-MKSTXKMVSA-N
• XLogP: 4.26
• TPSA: 99.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.55
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of fluoromethyl (8S,9R,10R,13S,14S)-11-hydroxy-10,13-dimethyl-3-oxo-17-propan-2-yloxycarbonyloxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate?

The IUPAC name of fluoromethyl (8S,9R,10R,13S,14S)-11-hydroxy-10,13-dimethyl-3-oxo-17-propan-2-yloxycarbonyloxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate (CID 67120957) is fluoromethyl (8S,9R,10R,13S,14S)-11-hydroxy-10,13-dimethyl-3-oxo-17-propan-2-yloxycarbonyloxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate.

What is the SMILES notation for fluoromethyl (8S,9R,10R,13S,14S)-11-hydroxy-10,13-dimethyl-3-oxo-17-propan-2-yloxycarbonyloxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate?

The canonical SMILES for fluoromethyl (8S,9R,10R,13S,14S)-11-hydroxy-10,13-dimethyl-3-oxo-17-propan-2-yloxycarbonyloxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate is CC(C)OC(=O)OC1(C(=O)OCF)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3C(O)C[C@@]21C.

What is the InChIKey of fluoromethyl (8S,9R,10R,13S,14S)-11-hydroxy-10,13-dimethyl-3-oxo-17-propan-2-yloxycarbonyloxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate?

The InChIKey is RKQGZLQWSUDPSB-MKSTXKMVSA-N. The full InChI is InChI=1S/C25H35FO7/c1-14(2)32-22(30)33-25(21(29)31-13-26)10-8-18-17-6-5-15-11-16(27)7-9-23(15,3)20(17)19(28)12-24(18,25)4/h11,14,17-20,28H,5-10,12-13H2,1-4H3/t17-,18-,19?,20-,23-,24-,25?/m0/s1.

What are the key properties of fluoromethyl (8S,9R,10R,13S,14S)-11-hydroxy-10,13-dimethyl-3-oxo-17-propan-2-yloxycarbonyloxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate?

fluoromethyl (8S,9R,10R,13S,14S)-11-hydroxy-10,13-dimethyl-3-oxo-17-propan-2-yloxycarbonyloxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate has a molecular weight of 466.55 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for fluoromethyl (8S,9R,10R,13S,14S)-11-hydroxy-10,13-dimethyl-3-oxo-17-propan-2-yloxycarbonyloxy-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate is sourced from PubChem (CID 67120957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).