fluoromethyl (8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[[(1R,2R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonyloxy]-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate

C33H43F3O7 — CID 91139862

About fluoromethyl (8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[[(1R,2R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonyloxy]-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate

fluoromethyl (8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[[(1R,2R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonyloxy]-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate (PubChem CID 91139862) has the molecular formula C33H43F3O7 and a molecular weight of 608.69 g/mol. Its IUPAC name is fluoromethyl (8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[[(1R,2R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonyloxy]-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate.

Molecular Properties

• Compound Name: fluoromethyl (8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[[(1R,2R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonyloxy]-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate
• PubChem CID: 91139862
• Molecular Formula: C33H43F3O7
• Molecular Weight: 608.69 g/mol
• Exact Mass: 608.30
• IUPAC Name: fluoromethyl (8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[[(1R,2R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonyloxy]-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate
• SMILES: C[C@@H]1C[C@H]2[C@@H]3CC(F)=C4CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)O[C@H]1C(C)(C)[C@H]2CC[C@]1(C)C2)C(=O)OCF
• InChI: InChI=1S/C33H43F3O7/c1-17-11-20-21-13-23(35)22-12-19(37)8-10-30(22,5)32(21,36)24(38)15-31(20,6)33(17,26(39)41-16-34)43-27(40)42-25-28(2,3)18-7-9-29(25,4)14-18/h8,10,17-18,20-21,24-25,38H,7,9,11-16H2,1-6H3/t17-,18+,20+,21+,24+,25+,29-,30+,31+,32+,33+/m1/s1
• InChIKey: LWBYINLLHQYCOB-NJJZLETKSA-N
• XLogP: 6.48
• TPSA: 99.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.69
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of fluoromethyl (8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[[(1R,2R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonyloxy]-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate?

The IUPAC name of fluoromethyl (8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[[(1R,2R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonyloxy]-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate (CID 91139862) is fluoromethyl (8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[[(1R,2R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonyloxy]-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate.

What is the SMILES notation for fluoromethyl (8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[[(1R,2R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonyloxy]-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate?

The canonical SMILES for fluoromethyl (8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[[(1R,2R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonyloxy]-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate is C[C@@H]1C[C@H]2[C@@H]3CC(F)=C4CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)O[C@H]1C(C)(C)[C@H]2CC[C@]1(C)C2)C(=O)OCF.

What is the InChIKey of fluoromethyl (8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[[(1R,2R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonyloxy]-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate?

The InChIKey is LWBYINLLHQYCOB-NJJZLETKSA-N. The full InChI is InChI=1S/C33H43F3O7/c1-17-11-20-21-13-23(35)22-12-19(37)8-10-30(22,5)32(21,36)24(38)15-31(20,6)33(17,26(39)41-16-34)43-27(40)42-25-28(2,3)18-7-9-29(25,4)14-18/h8,10,17-18,20-21,24-25,38H,7,9,11-16H2,1-6H3/t17-,18+,20+,21+,24+,25+,29-,30+,31+,32+,33+/m1/s1.

What are the key properties of fluoromethyl (8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[[(1R,2R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonyloxy]-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate?

fluoromethyl (8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[[(1R,2R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonyloxy]-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate has a molecular weight of 608.69 g/mol, XLogP of 6.48, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for fluoromethyl (8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-[[(1R,2R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonyloxy]-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate is sourced from PubChem (CID 91139862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).