4-[3,12-bis(2-ethenoxyethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;bis[4-(2-ethenoxyethoxy)phenyl]-phenylsulfanium;4-[12-(2-ethenoxyethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;bis([4-(2-ethenoxyethoxymethyl)phenyl]-bis[4-(2-ethenoxyethoxy)phenyl]sulfanium);1,1,2,2,3,3,4,4-octafluoro-4-oxidoperoxysulfanylbutane-1-sulfonate;bis(tetramethylazanium);trifluoro(oxidoperoxysulfanyl)methane

C161H217F11N2O35S6 — CID 159078719

About 4-[3,12-bis(2-ethenoxyethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;bis[4-(2-ethenoxyethoxy)phenyl]-phenylsulfanium;4-[12-(2-ethenoxyethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;bis([4-(2-ethenoxyethoxymethyl)phenyl]-bis[4-(2-ethenoxyethoxy)phenyl]sulfanium);1,1,2,2,3,3,4,4-octafluoro-4-oxidoperoxysulfanylbutane-1-sulfonate;bis(tetramethylazanium);trifluoro(oxidoperoxysulfanyl)methane

4-[3,12-bis(2-ethenoxyethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;bis[4-(2-ethenoxyethoxy)phenyl]-phenylsulfanium;4-[12-(2-ethenoxyethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;bis([4-(2-ethenoxyethoxymethyl)phenyl]-bis[4-(2-ethenoxyethoxy)phenyl]sulfanium);1,1,2,2,3,3,4,4-octafluoro-4-oxidoperoxysulfanylbutane-1-sulfonate;bis(tetramethylazanium);trifluoro(oxidoperoxysulfanyl)methane (PubChem CID 159078719) has the molecular formula C161H217F11N2O35S6 and a molecular weight of 3141.87 g/mol. Its IUPAC name is 4-[3,12-bis(2-ethenoxyethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;bis[4-(2-ethenoxyethoxy)phenyl]-phenylsulfanium;4-[12-(2-ethenoxyethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;bis([4-(2-ethenoxyethoxymethyl)phenyl]-bis[4-(2-ethenoxyethoxy)phenyl]sulfanium);1,1,2,2,3,3,4,4-octafluoro-4-oxidoperoxysulfanylbutane-1-sulfonate;bis(tetramethylazanium);trifluoro(oxidoperoxysulfanyl)methane.

Molecular Properties

• Compound Name: 4-[3,12-bis(2-ethenoxyethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;bis[4-(2-ethenoxyethoxy)phenyl]-phenylsulfanium;4-[12-(2-ethenoxyethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;bis([4-(2-ethenoxyethoxymethyl)phenyl]-bis[4-(2-ethenoxyethoxy)phenyl]sulfanium);1,1,2,2,3,3,4,4-octafluoro-4-oxidoperoxysulfanylbutane-1-sulfonate;bis(tetramethylazanium);trifluoro(oxidoperoxysulfanyl)methane
• PubChem CID: 159078719
• Molecular Formula: C161H217F11N2O35S6
• Molecular Weight: 3141.87 g/mol
• Exact Mass: 3139.34
• IUPAC Name: 4-[3,12-bis(2-ethenoxyethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;bis[4-(2-ethenoxyethoxy)phenyl]-phenylsulfanium;4-[12-(2-ethenoxyethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;bis([4-(2-ethenoxyethoxymethyl)phenyl]-bis[4-(2-ethenoxyethoxy)phenyl]sulfanium);1,1,2,2,3,3,4,4-octafluoro-4-oxidoperoxysulfanylbutane-1-sulfonate;bis(tetramethylazanium);trifluoro(oxidoperoxysulfanyl)methane
• SMILES: C=COCCOC1CC2C(CCC3CCCCC32C)C2CCC(C(C)CCC(=O)[O-])C12C.C=COCCOC1CCC2(C)C(CCC3C2CC(OCCOC=C)C2(C)C(C(C)CCC(=O)[O-])CCC32)C1.C=COCCOCc1ccc([S+](c2ccc(OCCOC=C)cc2)c2ccc(OCCOC=C)cc2)cc1.C=COCCOCc1ccc([S+](c2ccc(OCCOC=C)cc2)c2ccc(OCCOC=C)cc2)cc1.C=COCCOc1ccc([S+](c2ccccc2)c2ccc(OCCOC=C)cc2)cc1.C[N+](C)(C)C.C[N+](C)(C)C.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)SOO[O-].[O-]OOSC(F)(F)F
• InChI: InChI=1S/C32H52O6.2C31H35O6S.C28H46O4.C26H27O4S.C4H2F8O6S2.2C4H12N.CHF3O3S/c1-6-35-16-18-37-24-14-15-31(4)23(20-24)9-10-25-27-12-11-26(22(3)8-13-30(33)34)32(27,5)29(21-28(25)31)38-19-17-36-7-2;2*1-4-32-19-20-35-25-26-7-13-29(14-8-26)38(30-15-9-27(10-16-30)36-23-21-33-5-2)31-17-11-28(12-18-31)37-24-22-34-6-3;1-5-31-16-17-32-25-18-24-21(11-10-20-8-6-7-15-27(20,24)3)23-13-12-22(28(23,25)4)19(2)9-14-26(29)30;1-3-27-18-20-29-22-10-14-25(15-11-22)31(24-8-6-5-7-9-24)26-16-12-23(13-17-26)30-21-19-28-4-2;5-1(6,3(9,10)19-18-17-13)2(7,8)4(11,12)20(14,15)16;2*1-5(2,3)4;2-1(3,4)8-7-6-5/h6-7,22-29H,1-2,8-21H2,3-5H3,(H,33,34);2*4-18H,1-3,19-25H2;5,19-25H,1,6-18H2,2-4H3,(H,29,30);3-17H,1-2,18-21H2;13H,(H,14,15,16);2*1-4H3;5H/q;2*+1;;+1;;2*+1;/p-5
• InChIKey: KAOSYUWUKBKVIG-UHFFFAOYSA-I
• XLogP: 31.68
• TPSA: 423.56 Ų
• H-Bond Acceptors: 37
• Rotatable Bonds: 83
• Heavy Atoms: 215
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3141.87
LogP ≤ 5	31.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3,12-bis(2-ethenoxyethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;bis[4-(2-ethenoxyethoxy)phenyl]-phenylsulfanium;4-[12-(2-ethenoxyethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;bis([4-(2-ethenoxyethoxymethyl)phenyl]-bis[4-(2-ethenoxyethoxy)phenyl]sulfanium);1,1,2,2,3,3,4,4-octafluoro-4-oxidoperoxysulfanylbutane-1-sulfonate;bis(tetramethylazanium);trifluoro(oxidoperoxysulfanyl)methane?

The IUPAC name of 4-[3,12-bis(2-ethenoxyethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;bis[4-(2-ethenoxyethoxy)phenyl]-phenylsulfanium;4-[12-(2-ethenoxyethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;bis([4-(2-ethenoxyethoxymethyl)phenyl]-bis[4-(2-ethenoxyethoxy)phenyl]sulfanium);1,1,2,2,3,3,4,4-octafluoro-4-oxidoperoxysulfanylbutane-1-sulfonate;bis(tetramethylazanium);trifluoro(oxidoperoxysulfanyl)methane (CID 159078719) is 4-[3,12-bis(2-ethenoxyethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;bis[4-(2-ethenoxyethoxy)phenyl]-phenylsulfanium;4-[12-(2-ethenoxyethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;bis([4-(2-ethenoxyethoxymethyl)phenyl]-bis[4-(2-ethenoxyethoxy)phenyl]sulfanium);1,1,2,2,3,3,4,4-octafluoro-4-oxidoperoxysulfanylbutane-1-sulfonate;bis(tetramethylazanium);trifluoro(oxidoperoxysulfanyl)methane.

What is the SMILES notation for 4-[3,12-bis(2-ethenoxyethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;bis[4-(2-ethenoxyethoxy)phenyl]-phenylsulfanium;4-[12-(2-ethenoxyethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;bis([4-(2-ethenoxyethoxymethyl)phenyl]-bis[4-(2-ethenoxyethoxy)phenyl]sulfanium);1,1,2,2,3,3,4,4-octafluoro-4-oxidoperoxysulfanylbutane-1-sulfonate;bis(tetramethylazanium);trifluoro(oxidoperoxysulfanyl)methane?

The canonical SMILES for 4-[3,12-bis(2-ethenoxyethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;bis[4-(2-ethenoxyethoxy)phenyl]-phenylsulfanium;4-[12-(2-ethenoxyethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;bis([4-(2-ethenoxyethoxymethyl)phenyl]-bis[4-(2-ethenoxyethoxy)phenyl]sulfanium);1,1,2,2,3,3,4,4-octafluoro-4-oxidoperoxysulfanylbutane-1-sulfonate;bis(tetramethylazanium);trifluoro(oxidoperoxysulfanyl)methane is C=COCCOC1CC2C(CCC3CCCCC32C)C2CCC(C(C)CCC(=O)[O-])C12C.C=COCCOC1CCC2(C)C(CCC3C2CC(OCCOC=C)C2(C)C(C(C)CCC(=O)[O-])CCC32)C1.C=COCCOCc1ccc([S+](c2ccc(OCCOC=C)cc2)c2ccc(OCCOC=C)cc2)cc1.C=COCCOCc1ccc([S+](c2ccc(OCCOC=C)cc2)c2ccc(OCCOC=C)cc2)cc1.C=COCCOc1ccc([S+](c2ccccc2)c2ccc(OCCOC=C)cc2)cc1.C[N+](C)(C)C.C[N+](C)(C)C.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)SOO[O-].[O-]OOSC(F)(F)F.

What is the InChIKey of 4-[3,12-bis(2-ethenoxyethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;bis[4-(2-ethenoxyethoxy)phenyl]-phenylsulfanium;4-[12-(2-ethenoxyethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;bis([4-(2-ethenoxyethoxymethyl)phenyl]-bis[4-(2-ethenoxyethoxy)phenyl]sulfanium);1,1,2,2,3,3,4,4-octafluoro-4-oxidoperoxysulfanylbutane-1-sulfonate;bis(tetramethylazanium);trifluoro(oxidoperoxysulfanyl)methane?

The InChIKey is KAOSYUWUKBKVIG-UHFFFAOYSA-I. The full InChI is InChI=1S/C32H52O6.2C31H35O6S.C28H46O4.C26H27O4S.C4H2F8O6S2.2C4H12N.CHF3O3S/c1-6-35-16-18-37-24-14-15-31(4)23(20-24)9-10-25-27-12-11-26(22(3)8-13-30(33)34)32(27,5)29(21-28(25)31)38-19-17-36-7-2;2*1-4-32-19-20-35-25-26-7-13-29(14-8-26)38(30-15-9-27(10-16-30)36-23-21-33-5-2)31-17-11-28(12-18-31)37-24-22-34-6-3;1-5-31-16-17-32-25-18-24-21(11-10-20-8-6-7-15-27(20,24)3)23-13-12-22(28(23,25)4)19(2)9-14-26(29)30;1-3-27-18-20-29-22-10-14-25(15-11-22)31(24-8-6-5-7-9-24)26-16-12-23(13-17-26)30-21-19-28-4-2;5-1(6,3(9,10)19-18-17-13)2(7,8)4(11,12)20(14,15)16;2*1-5(2,3)4;2-1(3,4)8-7-6-5/h6-7,22-29H,1-2,8-21H2,3-5H3,(H,33,34);2*4-18H,1-3,19-25H2;5,19-25H,1,6-18H2,2-4H3,(H,29,30);3-17H,1-2,18-21H2;13H,(H,14,15,16);2*1-4H3;5H/q;2*+1;;+1;;2*+1;/p-5.

What are the key properties of 4-[3,12-bis(2-ethenoxyethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;bis[4-(2-ethenoxyethoxy)phenyl]-phenylsulfanium;4-[12-(2-ethenoxyethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;bis([4-(2-ethenoxyethoxymethyl)phenyl]-bis[4-(2-ethenoxyethoxy)phenyl]sulfanium);1,1,2,2,3,3,4,4-octafluoro-4-oxidoperoxysulfanylbutane-1-sulfonate;bis(tetramethylazanium);trifluoro(oxidoperoxysulfanyl)methane?

4-[3,12-bis(2-ethenoxyethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;bis[4-(2-ethenoxyethoxy)phenyl]-phenylsulfanium;4-[12-(2-ethenoxyethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;bis([4-(2-ethenoxyethoxymethyl)phenyl]-bis[4-(2-ethenoxyethoxy)phenyl]sulfanium);1,1,2,2,3,3,4,4-octafluoro-4-oxidoperoxysulfanylbutane-1-sulfonate;bis(tetramethylazanium);trifluoro(oxidoperoxysulfanyl)methane has a molecular weight of 3141.87 g/mol, XLogP of 31.68, 83 rotatable bonds, 0 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3,12-bis(2-ethenoxyethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;bis[4-(2-ethenoxyethoxy)phenyl]-phenylsulfanium;4-[12-(2-ethenoxyethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;bis([4-(2-ethenoxyethoxymethyl)phenyl]-bis[4-(2-ethenoxyethoxy)phenyl]sulfanium);1,1,2,2,3,3,4,4-octafluoro-4-oxidoperoxysulfanylbutane-1-sulfonate;bis(tetramethylazanium);trifluoro(oxidoperoxysulfanyl)methane is sourced from PubChem (CID 159078719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).