(8S,9R,11S,13S,14S,17S)-13-methyl-3,17-bis(phenylmethoxy)-11-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene

C38H35F13O2 — CID 11650695

About (8S,9R,11S,13S,14S,17S)-13-methyl-3,17-bis(phenylmethoxy)-11-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene

(8S,9R,11S,13S,14S,17S)-13-methyl-3,17-bis(phenylmethoxy)-11-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene (PubChem CID 11650695) has the molecular formula C38H35F13O2 and a molecular weight of 770.67 g/mol. Its IUPAC name is (8S,9R,11S,13S,14S,17S)-13-methyl-3,17-bis(phenylmethoxy)-11-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene.

Molecular Properties

• Compound Name: (8S,9R,11S,13S,14S,17S)-13-methyl-3,17-bis(phenylmethoxy)-11-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
• PubChem CID: 11650695
• Molecular Formula: C38H35F13O2
• Molecular Weight: 770.67 g/mol
• Exact Mass: 770.24
• IUPAC Name: (8S,9R,11S,13S,14S,17S)-13-methyl-3,17-bis(phenylmethoxy)-11-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
• SMILES: C[C@]12C[C@H](C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[C@@H]3c4ccc(OCc5ccccc5)cc4CC[C@H]3[C@@H]1CC[C@@H]2OCc1ccccc1
• InChI: InChI=1S/C38H35F13O2/c1-32-19-29(33(39,40)34(41,42)35(43,44)36(45,46)37(47,48)38(49,50)51)31-26-15-13-25(52-20-22-8-4-2-5-9-22)18-24(26)12-14-27(31)28(32)16-17-30(32)53-21-23-10-6-3-7-11-23/h2-11,13,15,18,27-31H,12,14,16-17,19-21H2,1H3/t27-,28-,29-,30-,31+,32-/m0/s1
• InChIKey: YUHLGCWNWRQYHW-GMLJJHOGSA-N
• XLogP: 11.67
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.67
LogP ≤ 5	11.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (8S,9R,11S,13S,14S,17S)-13-methyl-3,17-bis(phenylmethoxy)-11-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?

The IUPAC name of (8S,9R,11S,13S,14S,17S)-13-methyl-3,17-bis(phenylmethoxy)-11-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene (CID 11650695) is (8S,9R,11S,13S,14S,17S)-13-methyl-3,17-bis(phenylmethoxy)-11-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene.

What is the SMILES notation for (8S,9R,11S,13S,14S,17S)-13-methyl-3,17-bis(phenylmethoxy)-11-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?

The canonical SMILES for (8S,9R,11S,13S,14S,17S)-13-methyl-3,17-bis(phenylmethoxy)-11-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene is C[C@]12C[C@H](C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[C@@H]3c4ccc(OCc5ccccc5)cc4CC[C@H]3[C@@H]1CC[C@@H]2OCc1ccccc1.

What is the InChIKey of (8S,9R,11S,13S,14S,17S)-13-methyl-3,17-bis(phenylmethoxy)-11-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?

The InChIKey is YUHLGCWNWRQYHW-GMLJJHOGSA-N. The full InChI is InChI=1S/C38H35F13O2/c1-32-19-29(33(39,40)34(41,42)35(43,44)36(45,46)37(47,48)38(49,50)51)31-26-15-13-25(52-20-22-8-4-2-5-9-22)18-24(26)12-14-27(31)28(32)16-17-30(32)53-21-23-10-6-3-7-11-23/h2-11,13,15,18,27-31H,12,14,16-17,19-21H2,1H3/t27-,28-,29-,30-,31+,32-/m0/s1.

What are the key properties of (8S,9R,11S,13S,14S,17S)-13-methyl-3,17-bis(phenylmethoxy)-11-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?

(8S,9R,11S,13S,14S,17S)-13-methyl-3,17-bis(phenylmethoxy)-11-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene has a molecular weight of 770.67 g/mol, XLogP of 11.67, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,9R,11S,13S,14S,17S)-13-methyl-3,17-bis(phenylmethoxy)-11-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene is sourced from PubChem (CID 11650695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).