3,3-difluorobutan-2-yl 4-oxoadamantane-1-carboxylate;1,1-difluoro-2-[4-[(3R,5S,7R,8R,9S,10S,12S,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]pentanoyloxy]propane-1-sulfonate;bis(triphenylsulfanium)

C84H99F4O14S3+ — CID 159103246

IUPAC3,3-difluorobutan-2-yl 4-oxoadamantane-1-carboxylate;1,1-difluoro-2-[4-[(3R,5S,7R,8R,9S,10S,12S,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]pentanoyloxy]propane-1-sulfonate;bis(triphenylsulfanium)
SMILESCC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](C1)C[C@@H](OC(C)=O)[C@@H]1[C@@H]2C[C@H](OC(C)=O)[C@]2(C)[C@@H](C(C)CCC(=O)OC(C)C(F)(F)S(=O)(=O)[O-])CC[C@@H]12.CC(OC(=O)C12CC3CC(C1)C(=O)C(C3)C2)C(C)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C33H50F2O11S.2C18H15S.C15H20F2O3/c1-17(8-11-29(39)43-18(2)33(34,35)47(40,41)42)24-9-10-25-30-26(16-28(32(24,25)7)46-21(5)38)31(6)13-12-23(44-19(3)36)14-22(31)15-27(30)45-20(4)37;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-8(14(2,16)17)20-13(19)15-5-9-3-10(6-15)12(18)11(4-9)7-15/h17-18,22-28,30H,8-16H2,1-7H3,(H,40,41,42);2*1-15H;8-11H,3-7H2,1-2H3/q;2*+1;/p-1/t17?,18?,22-,23+,24+,25-,26-,27+,28-,30-,31-,32+;;;/m0.../s1
InChIKeyKDNZHHCOKUHREK-FPELXHJOSA-M
MW1504.89 g/mol
LogP17.68
Rot. Bonds19

About 3,3-difluorobutan-2-yl 4-oxoadamantane-1-carboxylate;1,1-difluoro-2-[4-[(3R,5S,7R,8R,9S,10S,12S,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]pentanoyloxy]propane-1-sulfonate;bis(triphenylsulfanium)

3,3-difluorobutan-2-yl 4-oxoadamantane-1-carboxylate;1,1-difluoro-2-[4-[(3R,5S,7R,8R,9S,10S,12S,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]pentanoyloxy]propane-1-sulfonate;bis(triphenylsulfanium) (PubChem CID 159103246) has the molecular formula C84H99F4O14S3+ and a molecular weight of 1504.89 g/mol. Its IUPAC name is 3,3-difluorobutan-2-yl 4-oxoadamantane-1-carboxylate;1,1-difluoro-2-[4-[(3R,5S,7R,8R,9S,10S,12S,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]pentanoyloxy]propane-1-sulfonate;bis(triphenylsulfanium).

Molecular Properties

Compound Name3,3-difluorobutan-2-yl 4-oxoadamantane-1-carboxylate;1,1-difluoro-2-[4-[(3R,5S,7R,8R,9S,10S,12S,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]pentanoyloxy]propane-1-sulfonate;bis(triphenylsulfanium)
PubChem CID159103246
Molecular FormulaC84H99F4O14S3+
Molecular Weight1504.89 g/mol
Exact Mass1503.61
IUPAC Name3,3-difluorobutan-2-yl 4-oxoadamantane-1-carboxylate;1,1-difluoro-2-[4-[(3R,5S,7R,8R,9S,10S,12S,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]pentanoyloxy]propane-1-sulfonate;bis(triphenylsulfanium)
SMILESCC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](C1)C[C@@H](OC(C)=O)[C@@H]1[C@@H]2C[C@H](OC(C)=O)[C@]2(C)[C@@H](C(C)CCC(=O)OC(C)C(F)(F)S(=O)(=O)[O-])CC[C@@H]12.CC(OC(=O)C12CC3CC(C1)C(=O)C(C3)C2)C(C)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C33H50F2O11S.2C18H15S.C15H20F2O3/c1-17(8-11-29(39)43-18(2)33(34,35)47(40,41)42)24-9-10-25-30-26(16-28(32(24,25)7)46-21(5)38)31(6)13-12-23(44-19(3)36)14-22(31)15-27(30)45-20(4)37;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-8(14(2,16)17)20-13(19)15-5-9-3-10(6-15)12(18)11(4-9)7-15/h17-18,22-28,30H,8-16H2,1-7H3,(H,40,41,42);2*1-15H;8-11H,3-7H2,1-2H3/q;2*+1;/p-1/t17?,18?,22-,23+,24+,25-,26-,27+,28-,30-,31-,32+;;;/m0.../s1
InChIKeyKDNZHHCOKUHREK-FPELXHJOSA-M
XLogP17.68
TPSA205.77 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001504.89
LogP ≤ 517.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3,3-difluorobutan-2-yl 4-oxoadamantane-1-carboxylate;1,1-difluoro-2-[4-[(3R,5S,7R,8R,9S,10S,12S,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]pentanoyloxy]propane-1-sulfonate;bis(triphenylsulfanium) with MolForge

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Related Compounds

tetrakis(1,1-difluoro-2-[(4S)-4-[(5S,8R,9S,10S,13R,14S)-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]oxypropane-1-sulfonate);(4-fluorophenyl)-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;triphenylsulfanium
CID 159656316
[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diacetyloxy-10,13-dimethyl-17-[(2R)-5-oxo-5-phenylpentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 102100306
1,1-difluoro-2-[2-[(4R)-4-[(5S,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]oxyacetyl]oxyethanesulfonic acid
CID 118886308
1,1,3,3,3-pentafluoro-2-[3-[(4R)-4-[(5S,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]oxypropanoyloxy]propane-1-sulfonic acid
CID 118886311
benzyl 2-methyl-3-[(4R)-4-[(3R,5R,7R,8R,9S,10S,12S,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]oxy-2-[[(4R)-4-[(3R,5R,7R,8R,9S,10S,12S,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]oxymethyl]propanoate
CID 11286325
methyl 4-[(3R,5S,7R,12R)-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]pentanoate
CID 6428113
methyl (4R)-4-[(3R,5S,7R,8R,9R,10S,12S,13R,14R,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]pentanoate
CID 9499563
methyl (4R)-4-[(3S,5R,7R,8S,9R,10S,12R,13R,14R,17S)-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]pentanoate
CID 124897018
methyl (4S)-4-[(3S,5R,7R,8R,9S,10S,12R,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]pentanoate
CID 99572931
methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14R,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]pentanoate
CID 9499567
(4R)-4-[(3R,5R,7R,8R,9S,10S,12S,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]pentanoic acid
CID 95371723
[3-(2,2-difluoropropoxy)-3-oxopropyl] (4R)-4-[(5S,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]pentanoate
CID 118886310

Frequently Asked Questions

What is the IUPAC name of 3,3-difluorobutan-2-yl 4-oxoadamantane-1-carboxylate;1,1-difluoro-2-[4-[(3R,5S,7R,8R,9S,10S,12S,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]pentanoyloxy]propane-1-sulfonate;bis(triphenylsulfanium)?
The IUPAC name of 3,3-difluorobutan-2-yl 4-oxoadamantane-1-carboxylate;1,1-difluoro-2-[4-[(3R,5S,7R,8R,9S,10S,12S,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]pentanoyloxy]propane-1-sulfonate;bis(triphenylsulfanium) (CID 159103246) is 3,3-difluorobutan-2-yl 4-oxoadamantane-1-carboxylate;1,1-difluoro-2-[4-[(3R,5S,7R,8R,9S,10S,12S,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]pentanoyloxy]propane-1-sulfonate;bis(triphenylsulfanium).
What is the SMILES notation for 3,3-difluorobutan-2-yl 4-oxoadamantane-1-carboxylate;1,1-difluoro-2-[4-[(3R,5S,7R,8R,9S,10S,12S,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]pentanoyloxy]propane-1-sulfonate;bis(triphenylsulfanium)?
The canonical SMILES for 3,3-difluorobutan-2-yl 4-oxoadamantane-1-carboxylate;1,1-difluoro-2-[4-[(3R,5S,7R,8R,9S,10S,12S,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]pentanoyloxy]propane-1-sulfonate;bis(triphenylsulfanium) is CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](C1)C[C@@H](OC(C)=O)[C@@H]1[C@@H]2C[C@H](OC(C)=O)[C@]2(C)[C@@H](C(C)CCC(=O)OC(C)C(F)(F)S(=O)(=O)[O-])CC[C@@H]12.CC(OC(=O)C12CC3CC(C1)C(=O)C(C3)C2)C(C)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 3,3-difluorobutan-2-yl 4-oxoadamantane-1-carboxylate;1,1-difluoro-2-[4-[(3R,5S,7R,8R,9S,10S,12S,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]pentanoyloxy]propane-1-sulfonate;bis(triphenylsulfanium)?
The InChIKey is KDNZHHCOKUHREK-FPELXHJOSA-M. The full InChI is InChI=1S/C33H50F2O11S.2C18H15S.C15H20F2O3/c1-17(8-11-29(39)43-18(2)33(34,35)47(40,41)42)24-9-10-25-30-26(16-28(32(24,25)7)46-21(5)38)31(6)13-12-23(44-19(3)36)14-22(31)15-27(30)45-20(4)37;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-8(14(2,16)17)20-13(19)15-5-9-3-10(6-15)12(18)11(4-9)7-15/h17-18,22-28,30H,8-16H2,1-7H3,(H,40,41,42);2*1-15H;8-11H,3-7H2,1-2H3/q;2*+1;/p-1/t17?,18?,22-,23+,24+,25-,26-,27+,28-,30-,31-,32+;;;/m0.../s1.
What are the key properties of 3,3-difluorobutan-2-yl 4-oxoadamantane-1-carboxylate;1,1-difluoro-2-[4-[(3R,5S,7R,8R,9S,10S,12S,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]pentanoyloxy]propane-1-sulfonate;bis(triphenylsulfanium)?
3,3-difluorobutan-2-yl 4-oxoadamantane-1-carboxylate;1,1-difluoro-2-[4-[(3R,5S,7R,8R,9S,10S,12S,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]pentanoyloxy]propane-1-sulfonate;bis(triphenylsulfanium) has a molecular weight of 1504.89 g/mol, XLogP of 17.68, 19 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluorobutan-2-yl 4-oxoadamantane-1-carboxylate;1,1-difluoro-2-[4-[(3R,5S,7R,8R,9S,10S,12S,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]pentanoyloxy]propane-1-sulfonate;bis(triphenylsulfanium) is sourced from PubChem (CID 159103246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).