2-(adamantane-1-carbonyloxy)ethanesulfonate;3-[(4R)-4-[(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]pentanoyl]oxypropane-1-sulfonate;methyl(diphenyl)sulfanium;(4-methylphenyl)-diphenylsulfanium;4-(4-oxoadamantane-1-carbonyl)oxybutane-1-sulfonate;2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyethanesulfonate;2-[(4R)-4-[(8R,9S,10S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxyethanesulfonate;tris(triphenylsulfanium)

C183H214O38S10 — CID 159115782

About 2-(adamantane-1-carbonyloxy)ethanesulfonate;3-[(4R)-4-[(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]pentanoyl]oxypropane-1-sulfonate;methyl(diphenyl)sulfanium;(4-methylphenyl)-diphenylsulfanium;4-(4-oxoadamantane-1-carbonyl)oxybutane-1-sulfonate;2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyethanesulfonate;2-[(4R)-4-[(8R,9S,10S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxyethanesulfonate;tris(triphenylsulfanium)

2-(adamantane-1-carbonyloxy)ethanesulfonate;3-[(4R)-4-[(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]pentanoyl]oxypropane-1-sulfonate;methyl(diphenyl)sulfanium;(4-methylphenyl)-diphenylsulfanium;4-(4-oxoadamantane-1-carbonyl)oxybutane-1-sulfonate;2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyethanesulfonate;2-[(4R)-4-[(8R,9S,10S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxyethanesulfonate;tris(triphenylsulfanium) (PubChem CID 159115782) has the molecular formula C183H214O38S10 and a molecular weight of 3342.36 g/mol. Its IUPAC name is 2-(adamantane-1-carbonyloxy)ethanesulfonate;3-[(4R)-4-[(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]pentanoyl]oxypropane-1-sulfonate;methyl(diphenyl)sulfanium;(4-methylphenyl)-diphenylsulfanium;4-(4-oxoadamantane-1-carbonyl)oxybutane-1-sulfonate;2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyethanesulfonate;2-[(4R)-4-[(8R,9S,10S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxyethanesulfonate;tris(triphenylsulfanium).

Molecular Properties

• Compound Name: 2-(adamantane-1-carbonyloxy)ethanesulfonate;3-[(4R)-4-[(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]pentanoyl]oxypropane-1-sulfonate;methyl(diphenyl)sulfanium;(4-methylphenyl)-diphenylsulfanium;4-(4-oxoadamantane-1-carbonyl)oxybutane-1-sulfonate;2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyethanesulfonate;2-[(4R)-4-[(8R,9S,10S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxyethanesulfonate;tris(triphenylsulfanium)
• PubChem CID: 159115782
• Molecular Formula: C183H214O38S10
• Molecular Weight: 3342.36 g/mol
• Exact Mass: 3339.20
• IUPAC Name: 2-(adamantane-1-carbonyloxy)ethanesulfonate;3-[(4R)-4-[(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]pentanoyl]oxypropane-1-sulfonate;methyl(diphenyl)sulfanium;(4-methylphenyl)-diphenylsulfanium;4-(4-oxoadamantane-1-carbonyl)oxybutane-1-sulfonate;2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyethanesulfonate;2-[(4R)-4-[(8R,9S,10S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxyethanesulfonate;tris(triphenylsulfanium)
• SMILES: CC(=O)OC1CC[C@@]2(C)C(C1)CC(OC(C)=O)[C@H]1[C@@H]3CC[C@H]([C@H](C)CCC(=O)OCCS(=O)(=O)[O-])[C@@]3(C)C(OC(C)=O)C[C@@H]12.C[C@H](CCC(=O)OCCCS(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3C(=O)CC4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C.C[S+](c1ccccc1)c1ccccc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(OCCS(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OCCS(=O)(=O)[O-])C1C2CC3OC(=O)C1C3O2.O=C1C2CC3CC1CC(C(=O)OCCCCS(=O)(=O)[O-])(C3)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C32H50O11S.C27H40O8S.C19H17S.3C18H15S.C15H22O6S.C13H20O5S.C13H13S.C10H12O8S/c1-18(7-10-29(36)40-13-14-44(37,38)39)24-8-9-25-30-26(17-28(32(24,25)6)43-21(4)35)31(5)12-11-23(41-19(2)33)15-22(31)16-27(30)42-20(3)34;1-16(5-8-24(31)35-11-4-12-36(32,33)34)19-6-7-20-25-21(15-23(30)27(19,20)3)26(2)10-9-18(28)13-17(26)14-22(25)29;1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;16-13-11-5-10-6-12(13)9-15(7-10,8-11)14(17)21-3-1-2-4-22(18,19)20;14-12(18-1-2-19(15,16)17)13-6-9-3-10(7-13)5-11(4-9)8-13;1-14(12-8-4-2-5-9-12)13-10-6-3-7-11-13;11-9(16-1-2-19(13,14)15)6-4-3-5-8(17-4)7(6)10(12)18-5/h18,22-28,30H,7-17H2,1-6H3,(H,37,38,39);16-17,19-21,25H,4-15H2,1-3H3,(H,32,33,34);2-15H,1H3;3*1-15H;10-12H,1-9H2,(H,18,19,20);9-11H,1-8H2,(H,15,16,17);2-11H,1H3;4-8H,1-3H2,(H,13,14,15)/q;;4*+1;;;+1;/p-5/t18-,22?,23?,24-,25+,26+,27?,28?,30+,31+,32-;16-,17?,19-,20+,21+,25+,26+,27-;;;;;;;;/m11......../s1
• InChIKey: KFBIDSXSOBXDTJ-INXHZWDDSA-I
• XLogP: 31.37
• TPSA: 600.21 Ų
• H-Bond Acceptors: 38
• Rotatable Bonds: 46
• Heavy Atoms: 231
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3342.36
LogP ≤ 5	31.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(adamantane-1-carbonyloxy)ethanesulfonate;3-[(4R)-4-[(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]pentanoyl]oxypropane-1-sulfonate;methyl(diphenyl)sulfanium;(4-methylphenyl)-diphenylsulfanium;4-(4-oxoadamantane-1-carbonyl)oxybutane-1-sulfonate;2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyethanesulfonate;2-[(4R)-4-[(8R,9S,10S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxyethanesulfonate;tris(triphenylsulfanium)?

The IUPAC name of 2-(adamantane-1-carbonyloxy)ethanesulfonate;3-[(4R)-4-[(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]pentanoyl]oxypropane-1-sulfonate;methyl(diphenyl)sulfanium;(4-methylphenyl)-diphenylsulfanium;4-(4-oxoadamantane-1-carbonyl)oxybutane-1-sulfonate;2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyethanesulfonate;2-[(4R)-4-[(8R,9S,10S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxyethanesulfonate;tris(triphenylsulfanium) (CID 159115782) is 2-(adamantane-1-carbonyloxy)ethanesulfonate;3-[(4R)-4-[(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]pentanoyl]oxypropane-1-sulfonate;methyl(diphenyl)sulfanium;(4-methylphenyl)-diphenylsulfanium;4-(4-oxoadamantane-1-carbonyl)oxybutane-1-sulfonate;2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyethanesulfonate;2-[(4R)-4-[(8R,9S,10S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxyethanesulfonate;tris(triphenylsulfanium).

What is the SMILES notation for 2-(adamantane-1-carbonyloxy)ethanesulfonate;3-[(4R)-4-[(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]pentanoyl]oxypropane-1-sulfonate;methyl(diphenyl)sulfanium;(4-methylphenyl)-diphenylsulfanium;4-(4-oxoadamantane-1-carbonyl)oxybutane-1-sulfonate;2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyethanesulfonate;2-[(4R)-4-[(8R,9S,10S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxyethanesulfonate;tris(triphenylsulfanium)?

The canonical SMILES for 2-(adamantane-1-carbonyloxy)ethanesulfonate;3-[(4R)-4-[(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]pentanoyl]oxypropane-1-sulfonate;methyl(diphenyl)sulfanium;(4-methylphenyl)-diphenylsulfanium;4-(4-oxoadamantane-1-carbonyl)oxybutane-1-sulfonate;2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyethanesulfonate;2-[(4R)-4-[(8R,9S,10S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxyethanesulfonate;tris(triphenylsulfanium) is CC(=O)OC1CC[C@@]2(C)C(C1)CC(OC(C)=O)[C@H]1[C@@H]3CC[C@H]([C@H](C)CCC(=O)OCCS(=O)(=O)[O-])[C@@]3(C)C(OC(C)=O)C[C@@H]12.C[C@H](CCC(=O)OCCCS(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3C(=O)CC4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C.C[S+](c1ccccc1)c1ccccc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(OCCS(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OCCS(=O)(=O)[O-])C1C2CC3OC(=O)C1C3O2.O=C1C2CC3CC1CC(C(=O)OCCCCS(=O)(=O)[O-])(C3)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 2-(adamantane-1-carbonyloxy)ethanesulfonate;3-[(4R)-4-[(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]pentanoyl]oxypropane-1-sulfonate;methyl(diphenyl)sulfanium;(4-methylphenyl)-diphenylsulfanium;4-(4-oxoadamantane-1-carbonyl)oxybutane-1-sulfonate;2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyethanesulfonate;2-[(4R)-4-[(8R,9S,10S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxyethanesulfonate;tris(triphenylsulfanium)?

The InChIKey is KFBIDSXSOBXDTJ-INXHZWDDSA-I. The full InChI is InChI=1S/C32H50O11S.C27H40O8S.C19H17S.3C18H15S.C15H22O6S.C13H20O5S.C13H13S.C10H12O8S/c1-18(7-10-29(36)40-13-14-44(37,38)39)24-8-9-25-30-26(17-28(32(24,25)6)43-21(4)35)31(5)12-11-23(41-19(2)33)15-22(31)16-27(30)42-20(3)34;1-16(5-8-24(31)35-11-4-12-36(32,33)34)19-6-7-20-25-21(15-23(30)27(19,20)3)26(2)10-9-18(28)13-17(26)14-22(25)29;1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;16-13-11-5-10-6-12(13)9-15(7-10,8-11)14(17)21-3-1-2-4-22(18,19)20;14-12(18-1-2-19(15,16)17)13-6-9-3-10(7-13)5-11(4-9)8-13;1-14(12-8-4-2-5-9-12)13-10-6-3-7-11-13;11-9(16-1-2-19(13,14)15)6-4-3-5-8(17-4)7(6)10(12)18-5/h18,22-28,30H,7-17H2,1-6H3,(H,37,38,39);16-17,19-21,25H,4-15H2,1-3H3,(H,32,33,34);2-15H,1H3;3*1-15H;10-12H,1-9H2,(H,18,19,20);9-11H,1-8H2,(H,15,16,17);2-11H,1H3;4-8H,1-3H2,(H,13,14,15)/q;;4*+1;;;+1;/p-5/t18-,22?,23?,24-,25+,26+,27?,28?,30+,31+,32-;16-,17?,19-,20+,21+,25+,26+,27-;;;;;;;;/m11......../s1.

What are the key properties of 2-(adamantane-1-carbonyloxy)ethanesulfonate;3-[(4R)-4-[(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]pentanoyl]oxypropane-1-sulfonate;methyl(diphenyl)sulfanium;(4-methylphenyl)-diphenylsulfanium;4-(4-oxoadamantane-1-carbonyl)oxybutane-1-sulfonate;2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyethanesulfonate;2-[(4R)-4-[(8R,9S,10S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxyethanesulfonate;tris(triphenylsulfanium)?

2-(adamantane-1-carbonyloxy)ethanesulfonate;3-[(4R)-4-[(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]pentanoyl]oxypropane-1-sulfonate;methyl(diphenyl)sulfanium;(4-methylphenyl)-diphenylsulfanium;4-(4-oxoadamantane-1-carbonyl)oxybutane-1-sulfonate;2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyethanesulfonate;2-[(4R)-4-[(8R,9S,10S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxyethanesulfonate;tris(triphenylsulfanium) has a molecular weight of 3342.36 g/mol, XLogP of 31.37, 46 rotatable bonds, 0 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(adamantane-1-carbonyloxy)ethanesulfonate;3-[(4R)-4-[(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]pentanoyl]oxypropane-1-sulfonate;methyl(diphenyl)sulfanium;(4-methylphenyl)-diphenylsulfanium;4-(4-oxoadamantane-1-carbonyl)oxybutane-1-sulfonate;2-(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxyethanesulfonate;2-[(4R)-4-[(8R,9S,10S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxyethanesulfonate;tris(triphenylsulfanium) is sourced from PubChem (CID 159115782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).