(5'R,11'R,13'S,17'S)-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)-11'-(4-phenylmethoxyphenyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol;(1'R,5'S,6'S,9'S,10'S,13'R)-5,5,5'-trimethyl-6'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-ol

C63H78F10O9 — CID 160573228

About (5'R,11'R,13'S,17'S)-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)-11'-(4-phenylmethoxyphenyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol;(1'R,5'S,6'S,9'S,10'S,13'R)-5,5,5'-trimethyl-6'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-ol

(5'R,11'R,13'S,17'S)-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)-11'-(4-phenylmethoxyphenyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol;(1'R,5'S,6'S,9'S,10'S,13'R)-5,5,5'-trimethyl-6'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-ol (PubChem CID 160573228) has the molecular formula C63H78F10O9 and a molecular weight of 1169.29 g/mol. Its IUPAC name is (5'R,11'R,13'S,17'S)-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)-11'-(4-phenylmethoxyphenyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol;(1'R,5'S,6'S,9'S,10'S,13'R)-5,5,5'-trimethyl-6'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-ol.

Molecular Properties

• Compound Name: (5'R,11'R,13'S,17'S)-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)-11'-(4-phenylmethoxyphenyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol;(1'R,5'S,6'S,9'S,10'S,13'R)-5,5,5'-trimethyl-6'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-ol
• PubChem CID: 160573228
• Molecular Formula: C63H78F10O9
• Molecular Weight: 1169.29 g/mol
• Exact Mass: 1168.55
• IUPAC Name: (5'R,11'R,13'S,17'S)-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)-11'-(4-phenylmethoxyphenyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol;(1'R,5'S,6'S,9'S,10'S,13'R)-5,5,5'-trimethyl-6'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-ol
• SMILES: CC1(C)COC2(CCC3=C4C(CC[C@@]3(O)C2)C2CC[C@@](O)(C(F)(F)C(F)(F)F)[C@@]2(C)C[C@@H]4c2ccc(OCc3ccccc3)cc2)OC1.CC1(C)COC2(CC[C@]34O[C@]3(CC[C@@H]3C4=CC[C@@]4(C)[C@H]3CC[C@@]4(O)C(F)(F)C(F)(F)F)C2)OC1
• InChI: InChI=1S/C38H45F5O5.C25H33F5O4/c1-32(2)22-47-35(48-23-32)17-14-30-31-27(13-16-34(30,44)21-35)29-15-18-36(45,37(39,40)38(41,42)43)33(29,3)19-28(31)25-9-11-26(12-10-25)46-20-24-7-5-4-6-8-24;1-18(2)13-32-21(33-14-18)10-11-22-17-5-7-19(3)16(15(17)4-8-20(22,12-21)34-22)6-9-23(19,31)24(26,27)25(28,29)30/h4-12,27-29,44-45H,13-23H2,1-3H3;5,15-16,31H,4,6-14H2,1-3H3/t27?,28-,29?,33+,34-,36+;15-,16-,19-,20+,22+,23-/m10/s1
• InChIKey: RAUPWNHUHNGTRY-SREKMDMPSA-N
• XLogP: 14.02
• TPSA: 119.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1169.29
LogP ≤ 5	14.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5'R,11'R,13'S,17'S)-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)-11'-(4-phenylmethoxyphenyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol;(1'R,5'S,6'S,9'S,10'S,13'R)-5,5,5'-trimethyl-6'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-ol?

The IUPAC name of (5'R,11'R,13'S,17'S)-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)-11'-(4-phenylmethoxyphenyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol;(1'R,5'S,6'S,9'S,10'S,13'R)-5,5,5'-trimethyl-6'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-ol (CID 160573228) is (5'R,11'R,13'S,17'S)-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)-11'-(4-phenylmethoxyphenyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol;(1'R,5'S,6'S,9'S,10'S,13'R)-5,5,5'-trimethyl-6'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-ol.

What is the SMILES notation for (5'R,11'R,13'S,17'S)-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)-11'-(4-phenylmethoxyphenyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol;(1'R,5'S,6'S,9'S,10'S,13'R)-5,5,5'-trimethyl-6'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-ol?

The canonical SMILES for (5'R,11'R,13'S,17'S)-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)-11'-(4-phenylmethoxyphenyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol;(1'R,5'S,6'S,9'S,10'S,13'R)-5,5,5'-trimethyl-6'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-ol is CC1(C)COC2(CCC3=C4C(CC[C@@]3(O)C2)C2CC[C@@](O)(C(F)(F)C(F)(F)F)[C@@]2(C)C[C@@H]4c2ccc(OCc3ccccc3)cc2)OC1.CC1(C)COC2(CC[C@]34O[C@]3(CC[C@@H]3C4=CC[C@@]4(C)[C@H]3CC[C@@]4(O)C(F)(F)C(F)(F)F)C2)OC1.

What is the InChIKey of (5'R,11'R,13'S,17'S)-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)-11'-(4-phenylmethoxyphenyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol;(1'R,5'S,6'S,9'S,10'S,13'R)-5,5,5'-trimethyl-6'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-ol?

The InChIKey is RAUPWNHUHNGTRY-SREKMDMPSA-N. The full InChI is InChI=1S/C38H45F5O5.C25H33F5O4/c1-32(2)22-47-35(48-23-32)17-14-30-31-27(13-16-34(30,44)21-35)29-15-18-36(45,37(39,40)38(41,42)43)33(29,3)19-28(31)25-9-11-26(12-10-25)46-20-24-7-5-4-6-8-24;1-18(2)13-32-21(33-14-18)10-11-22-17-5-7-19(3)16(15(17)4-8-20(22,12-21)34-22)6-9-23(19,31)24(26,27)25(28,29)30/h4-12,27-29,44-45H,13-23H2,1-3H3;5,15-16,31H,4,6-14H2,1-3H3/t27?,28-,29?,33+,34-,36+;15-,16-,19-,20+,22+,23-/m10/s1.

What are the key properties of (5'R,11'R,13'S,17'S)-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)-11'-(4-phenylmethoxyphenyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol;(1'R,5'S,6'S,9'S,10'S,13'R)-5,5,5'-trimethyl-6'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-ol?

(5'R,11'R,13'S,17'S)-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)-11'-(4-phenylmethoxyphenyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol;(1'R,5'S,6'S,9'S,10'S,13'R)-5,5,5'-trimethyl-6'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-ol has a molecular weight of 1169.29 g/mol, XLogP of 14.02, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5'R,11'R,13'S,17'S)-5,5,13'-trimethyl-17'-(1,1,2,2,2-pentafluoroethyl)-11'-(4-phenylmethoxyphenyl)spiro[1,3-dioxane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol;(1'R,5'S,6'S,9'S,10'S,13'R)-5,5,5'-trimethyl-6'-(1,1,2,2,2-pentafluoroethyl)spiro[1,3-dioxane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-ol is sourced from PubChem (CID 160573228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).