ethane;(8S,11R,13S,14S,17R)-11-(4-hydroxyphenyl)-13-methyl-3'-methylidenespiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide

C38H43F6NO7S2 — CID 90750330

About ethane;(8S,11R,13S,14S,17R)-11-(4-hydroxyphenyl)-13-methyl-3'-methylidenespiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide

ethane;(8S,11R,13S,14S,17R)-11-(4-hydroxyphenyl)-13-methyl-3'-methylidenespiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide (PubChem CID 90750330) has the molecular formula C38H43F6NO7S2 and a molecular weight of 803.88 g/mol. Its IUPAC name is ethane;(8S,11R,13S,14S,17R)-11-(4-hydroxyphenyl)-13-methyl-3'-methylidenespiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide.

Molecular Properties

• Compound Name: ethane;(8S,11R,13S,14S,17R)-11-(4-hydroxyphenyl)-13-methyl-3'-methylidenespiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide
• PubChem CID: 90750330
• Molecular Formula: C38H43F6NO7S2
• Molecular Weight: 803.88 g/mol
• Exact Mass: 803.24
• IUPAC Name: ethane;(8S,11R,13S,14S,17R)-11-(4-hydroxyphenyl)-13-methyl-3'-methylidenespiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide
• SMILES: C=C1CCO[C@]12CC[C@H]1[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(O)cc3)C[C@@]12C.CC.O=S(=O)(N(c1ccccc1)S(=O)(=O)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C28H32O3.C8H5F6NO4S2.C2H6/c1-17-12-14-31-28(17)13-11-25-23-9-5-19-15-21(30)8-10-22(19)26(23)24(16-27(25,28)2)18-3-6-20(29)7-4-18;9-7(10,11)20(16,17)15(6-4-2-1-3-5-6)21(18,19)8(12,13)14;1-2/h3-4,6-7,15,23-25,29H,1,5,8-14,16H2,2H3;1-5H;1-2H3/t23-,24+,25-,27-,28+;;/m0../s1
• InChIKey: ITTIUJKQWIWUGI-BOOQBOKUSA-N
• XLogP: 9.23
• TPSA: 118.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.88
LogP ≤ 5	9.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;(8S,11R,13S,14S,17R)-11-(4-hydroxyphenyl)-13-methyl-3'-methylidenespiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide?

The IUPAC name of ethane;(8S,11R,13S,14S,17R)-11-(4-hydroxyphenyl)-13-methyl-3'-methylidenespiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide (CID 90750330) is ethane;(8S,11R,13S,14S,17R)-11-(4-hydroxyphenyl)-13-methyl-3'-methylidenespiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide.

What is the SMILES notation for ethane;(8S,11R,13S,14S,17R)-11-(4-hydroxyphenyl)-13-methyl-3'-methylidenespiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide?

The canonical SMILES for ethane;(8S,11R,13S,14S,17R)-11-(4-hydroxyphenyl)-13-methyl-3'-methylidenespiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide is C=C1CCO[C@]12CC[C@H]1[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(O)cc3)C[C@@]12C.CC.O=S(=O)(N(c1ccccc1)S(=O)(=O)C(F)(F)F)C(F)(F)F.

What is the InChIKey of ethane;(8S,11R,13S,14S,17R)-11-(4-hydroxyphenyl)-13-methyl-3'-methylidenespiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide?

The InChIKey is ITTIUJKQWIWUGI-BOOQBOKUSA-N. The full InChI is InChI=1S/C28H32O3.C8H5F6NO4S2.C2H6/c1-17-12-14-31-28(17)13-11-25-23-9-5-19-15-21(30)8-10-22(19)26(23)24(16-27(25,28)2)18-3-6-20(29)7-4-18;9-7(10,11)20(16,17)15(6-4-2-1-3-5-6)21(18,19)8(12,13)14;1-2/h3-4,6-7,15,23-25,29H,1,5,8-14,16H2,2H3;1-5H;1-2H3/t23-,24+,25-,27-,28+;;/m0../s1.

What are the key properties of ethane;(8S,11R,13S,14S,17R)-11-(4-hydroxyphenyl)-13-methyl-3'-methylidenespiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide?

ethane;(8S,11R,13S,14S,17R)-11-(4-hydroxyphenyl)-13-methyl-3'-methylidenespiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide has a molecular weight of 803.88 g/mol, XLogP of 9.23, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;(8S,11R,13S,14S,17R)-11-(4-hydroxyphenyl)-13-methyl-3'-methylidenespiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-one;1,1,1-trifluoro-N-phenyl-N-(trifluoromethylsulfonyl)methanesulfonamide is sourced from PubChem (CID 90750330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).