2-[4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(5-phenyldibenzothiophen-5-ium);10-phenylphenoxathiin-10-ium;3,3,3-trifluoro-2-(2,3,5-tribromobenzoyl)oxypropane-1-sulfonate;2-(2,3,5-triiodobenzoyl)oxyethanesulfonate

C100H84Br3F8I3O19S6 — CID 158088092

IUPAC2-[4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(5-phenyldibenzothiophen-5-ium);10-phenylphenoxathiin-10-ium;3,3,3-trifluoro-2-(2,3,5-tribromobenzoyl)oxypropane-1-sulfonate;2-(2,3,5-triiodobenzoyl)oxyethanesulfonate
SMILESCC(CCC(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1cc(Br)cc(Br)c1Br.O=C(OCCS(=O)(=O)[O-])c1cc(I)cc(I)c1I.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C27H35F5O8S.C18H13OS.2C18H13S.C10H6Br3F3O5S.C9H7I3O5S/c1-13(4-7-21(36)40-23(26(28,29)30)27(31,32)41(37,38)39)16-5-6-17-22-18(12-20(35)25(16,17)3)24(2)9-8-15(33)10-14(24)11-19(22)34;1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;2*1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;11-4-1-5(8(13)6(12)2-4)9(17)21-7(10(14,15)16)3-22(18,19)20;10-5-3-6(8(12)7(11)4-5)9(13)17-1-2-18(14,15)16/h13-14,16-18,22-23H,4-12H2,1-3H3,(H,37,38,39);1-13H;2*1-13H;1-2,7H,3H2,(H,18,19,20);3-4H,1-2H2,(H,14,15,16)/q;3*+1;;/p-3/t13?,14-,16+,17-,18-,22-,23?,24-,25+;;;;;/m0...../s1
InChIKeyFNTKDFAIELDJCT-DZXZHGRASA-K
MW2554.56 g/mol
LogP26.76
Rot. Bonds18

About 2-[4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(5-phenyldibenzothiophen-5-ium);10-phenylphenoxathiin-10-ium;3,3,3-trifluoro-2-(2,3,5-tribromobenzoyl)oxypropane-1-sulfonate;2-(2,3,5-triiodobenzoyl)oxyethanesulfonate

2-[4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(5-phenyldibenzothiophen-5-ium);10-phenylphenoxathiin-10-ium;3,3,3-trifluoro-2-(2,3,5-tribromobenzoyl)oxypropane-1-sulfonate;2-(2,3,5-triiodobenzoyl)oxyethanesulfonate (PubChem CID 158088092) has the molecular formula C100H84Br3F8I3O19S6 and a molecular weight of 2554.56 g/mol. Its IUPAC name is 2-[4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(5-phenyldibenzothiophen-5-ium);10-phenylphenoxathiin-10-ium;3,3,3-trifluoro-2-(2,3,5-tribromobenzoyl)oxypropane-1-sulfonate;2-(2,3,5-triiodobenzoyl)oxyethanesulfonate.

Molecular Properties

Compound Name2-[4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(5-phenyldibenzothiophen-5-ium);10-phenylphenoxathiin-10-ium;3,3,3-trifluoro-2-(2,3,5-tribromobenzoyl)oxypropane-1-sulfonate;2-(2,3,5-triiodobenzoyl)oxyethanesulfonate
PubChem CID158088092
Molecular FormulaC100H84Br3F8I3O19S6
Molecular Weight2554.56 g/mol
Exact Mass2549.85
IUPAC Name2-[4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(5-phenyldibenzothiophen-5-ium);10-phenylphenoxathiin-10-ium;3,3,3-trifluoro-2-(2,3,5-tribromobenzoyl)oxypropane-1-sulfonate;2-(2,3,5-triiodobenzoyl)oxyethanesulfonate
SMILESCC(CCC(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1cc(Br)cc(Br)c1Br.O=C(OCCS(=O)(=O)[O-])c1cc(I)cc(I)c1I.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C27H35F5O8S.C18H13OS.2C18H13S.C10H6Br3F3O5S.C9H7I3O5S/c1-13(4-7-21(36)40-23(26(28,29)30)27(31,32)41(37,38)39)16-5-6-17-22-18(12-20(35)25(16,17)3)24(2)9-8-15(33)10-14(24)11-19(22)34;1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;2*1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;11-4-1-5(8(13)6(12)2-4)9(17)21-7(10(14,15)16)3-22(18,19)20;10-5-3-6(8(12)7(11)4-5)9(13)17-1-2-18(14,15)16/h13-14,16-18,22-23H,4-12H2,1-3H3,(H,37,38,39);1-13H;2*1-13H;1-2,7H,3H2,(H,18,19,20);3-4H,1-2H2,(H,14,15,16)/q;3*+1;;/p-3/t13?,14-,16+,17-,18-,22-,23?,24-,25+;;;;;/m0...../s1
InChIKeyFNTKDFAIELDJCT-DZXZHGRASA-K
XLogP26.76
TPSA310.94 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds18
Heavy Atoms139
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002554.56
LogP ≤ 526.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(5-phenyldibenzothiophen-5-ium);10-phenylphenoxathiin-10-ium;3,3,3-trifluoro-2-(2,3,5-tribromobenzoyl)oxypropane-1-sulfonate;2-(2,3,5-triiodobenzoyl)oxyethanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(5-phenyldibenzothiophen-5-ium);10-phenylphenoxathiin-10-ium;3,3,3-trifluoro-2-(2,3,5-tribromobenzoyl)oxypropane-1-sulfonate;2-(2,3,5-triiodobenzoyl)oxyethanesulfonate?
The IUPAC name of 2-[4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(5-phenyldibenzothiophen-5-ium);10-phenylphenoxathiin-10-ium;3,3,3-trifluoro-2-(2,3,5-tribromobenzoyl)oxypropane-1-sulfonate;2-(2,3,5-triiodobenzoyl)oxyethanesulfonate (CID 158088092) is 2-[4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(5-phenyldibenzothiophen-5-ium);10-phenylphenoxathiin-10-ium;3,3,3-trifluoro-2-(2,3,5-tribromobenzoyl)oxypropane-1-sulfonate;2-(2,3,5-triiodobenzoyl)oxyethanesulfonate.
What is the SMILES notation for 2-[4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(5-phenyldibenzothiophen-5-ium);10-phenylphenoxathiin-10-ium;3,3,3-trifluoro-2-(2,3,5-tribromobenzoyl)oxypropane-1-sulfonate;2-(2,3,5-triiodobenzoyl)oxyethanesulfonate?
The canonical SMILES for 2-[4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(5-phenyldibenzothiophen-5-ium);10-phenylphenoxathiin-10-ium;3,3,3-trifluoro-2-(2,3,5-tribromobenzoyl)oxypropane-1-sulfonate;2-(2,3,5-triiodobenzoyl)oxyethanesulfonate is CC(CCC(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1cc(Br)cc(Br)c1Br.O=C(OCCS(=O)(=O)[O-])c1cc(I)cc(I)c1I.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.
What is the InChIKey of 2-[4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(5-phenyldibenzothiophen-5-ium);10-phenylphenoxathiin-10-ium;3,3,3-trifluoro-2-(2,3,5-tribromobenzoyl)oxypropane-1-sulfonate;2-(2,3,5-triiodobenzoyl)oxyethanesulfonate?
The InChIKey is FNTKDFAIELDJCT-DZXZHGRASA-K. The full InChI is InChI=1S/C27H35F5O8S.C18H13OS.2C18H13S.C10H6Br3F3O5S.C9H7I3O5S/c1-13(4-7-21(36)40-23(26(28,29)30)27(31,32)41(37,38)39)16-5-6-17-22-18(12-20(35)25(16,17)3)24(2)9-8-15(33)10-14(24)11-19(22)34;1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;2*1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;11-4-1-5(8(13)6(12)2-4)9(17)21-7(10(14,15)16)3-22(18,19)20;10-5-3-6(8(12)7(11)4-5)9(13)17-1-2-18(14,15)16/h13-14,16-18,22-23H,4-12H2,1-3H3,(H,37,38,39);1-13H;2*1-13H;1-2,7H,3H2,(H,18,19,20);3-4H,1-2H2,(H,14,15,16)/q;3*+1;;/p-3/t13?,14-,16+,17-,18-,22-,23?,24-,25+;;;;;/m0...../s1.
What are the key properties of 2-[4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(5-phenyldibenzothiophen-5-ium);10-phenylphenoxathiin-10-ium;3,3,3-trifluoro-2-(2,3,5-tribromobenzoyl)oxypropane-1-sulfonate;2-(2,3,5-triiodobenzoyl)oxyethanesulfonate?
2-[4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(5-phenyldibenzothiophen-5-ium);10-phenylphenoxathiin-10-ium;3,3,3-trifluoro-2-(2,3,5-tribromobenzoyl)oxypropane-1-sulfonate;2-(2,3,5-triiodobenzoyl)oxyethanesulfonate has a molecular weight of 2554.56 g/mol, XLogP of 26.76, 18 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate;bis(5-phenyldibenzothiophen-5-ium);10-phenylphenoxathiin-10-ium;3,3,3-trifluoro-2-(2,3,5-tribromobenzoyl)oxypropane-1-sulfonate;2-(2,3,5-triiodobenzoyl)oxyethanesulfonate is sourced from PubChem (CID 158088092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).