(2-methyl-2-adamantyl) 2-[4-[2-[2-[2-[4-(1,1,2,2,3,3-hexafluoro-3-fluorosulfonylpropyl)sulfonyloxyphenyl]ethyl]-3,4,5,6-tetrakis[2-[2-hydroxy-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]ethyl]phenyl]ethyl]-3-hydroxyphenoxy]acetate

C122H143F7O25S2 — CID 87413284

IUPAC(2-methyl-2-adamantyl) 2-[4-[2-[2-[2-[4-(1,1,2,2,3,3-hexafluoro-3-fluorosulfonylpropyl)sulfonyloxyphenyl]ethyl]-3,4,5,6-tetrakis[2-[2-hydroxy-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]ethyl]phenyl]ethyl]-3-hydroxyphenoxy]acetate
SMILESCC1(OC(=O)COc2ccc(CCc3c(CCc4ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)F)cc4)c(CCc4ccc(OCC(=O)OC5(C)C6CC7CC(C6)CC5C7)cc4O)c(CCc4ccc(OCC(=O)OC5(C)C6CC7CC(C6)CC5C7)cc4O)c(CCc4ccc(OCC(=O)OC5(C)C6CC7CC(C6)CC5C7)cc4O)c3CCc3ccc(OCC(=O)OC4(C)C5CC6CC(C5)CC4C6)cc3O)c(O)c2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C122H143F7O25S2/c1-115(83-37-68-32-69(39-83)40-84(115)38-68)149-110(135)62-144-94-21-9-78(105(130)57-94)14-27-100-99(26-8-67-6-19-93(20-7-67)154-156(142,143)122(127,128)120(123,124)121(125,126)155(129,140)141)101(28-15-79-10-22-95(58-106(79)131)145-63-111(136)150-116(2)85-41-70-33-71(43-85)44-86(116)42-70)103(30-17-81-12-24-97(60-108(81)133)147-65-113(138)152-118(4)89-49-74-35-75(51-89)52-90(118)50-74)104(31-18-82-13-25-98(61-109(82)134)148-66-114(139)153-119(5)91-53-76-36-77(55-91)56-92(119)54-76)102(100)29-16-80-11-23-96(59-107(80)132)146-64-112(137)151-117(3)87-45-72-34-73(47-87)48-88(117)46-72/h6-7,9-13,19-25,57-61,68-77,83-92,130-134H,8,14-18,26-56,62-66H2,1-5H3
InChIKeyNMWQMNKUJORLNQ-UHFFFAOYSA-N
MW2206.58 g/mol
LogP22.44
Rot. Bonds44

About (2-methyl-2-adamantyl) 2-[4-[2-[2-[2-[4-(1,1,2,2,3,3-hexafluoro-3-fluorosulfonylpropyl)sulfonyloxyphenyl]ethyl]-3,4,5,6-tetrakis[2-[2-hydroxy-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]ethyl]phenyl]ethyl]-3-hydroxyphenoxy]acetate

(2-methyl-2-adamantyl) 2-[4-[2-[2-[2-[4-(1,1,2,2,3,3-hexafluoro-3-fluorosulfonylpropyl)sulfonyloxyphenyl]ethyl]-3,4,5,6-tetrakis[2-[2-hydroxy-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]ethyl]phenyl]ethyl]-3-hydroxyphenoxy]acetate (PubChem CID 87413284) has the molecular formula C122H143F7O25S2 and a molecular weight of 2206.58 g/mol. Its IUPAC name is (2-methyl-2-adamantyl) 2-[4-[2-[2-[2-[4-(1,1,2,2,3,3-hexafluoro-3-fluorosulfonylpropyl)sulfonyloxyphenyl]ethyl]-3,4,5,6-tetrakis[2-[2-hydroxy-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]ethyl]phenyl]ethyl]-3-hydroxyphenoxy]acetate.

Molecular Properties

Compound Name(2-methyl-2-adamantyl) 2-[4-[2-[2-[2-[4-(1,1,2,2,3,3-hexafluoro-3-fluorosulfonylpropyl)sulfonyloxyphenyl]ethyl]-3,4,5,6-tetrakis[2-[2-hydroxy-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]ethyl]phenyl]ethyl]-3-hydroxyphenoxy]acetate
PubChem CID87413284
Molecular FormulaC122H143F7O25S2
Molecular Weight2206.58 g/mol
Exact Mass2204.92
IUPAC Name(2-methyl-2-adamantyl) 2-[4-[2-[2-[2-[4-(1,1,2,2,3,3-hexafluoro-3-fluorosulfonylpropyl)sulfonyloxyphenyl]ethyl]-3,4,5,6-tetrakis[2-[2-hydroxy-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]ethyl]phenyl]ethyl]-3-hydroxyphenoxy]acetate
SMILESCC1(OC(=O)COc2ccc(CCc3c(CCc4ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)F)cc4)c(CCc4ccc(OCC(=O)OC5(C)C6CC7CC(C6)CC5C7)cc4O)c(CCc4ccc(OCC(=O)OC5(C)C6CC7CC(C6)CC5C7)cc4O)c(CCc4ccc(OCC(=O)OC5(C)C6CC7CC(C6)CC5C7)cc4O)c3CCc3ccc(OCC(=O)OC4(C)C5CC6CC(C5)CC4C6)cc3O)c(O)c2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C122H143F7O25S2/c1-115(83-37-68-32-69(39-83)40-84(115)38-68)149-110(135)62-144-94-21-9-78(105(130)57-94)14-27-100-99(26-8-67-6-19-93(20-7-67)154-156(142,143)122(127,128)120(123,124)121(125,126)155(129,140)141)101(28-15-79-10-22-95(58-106(79)131)145-63-111(136)150-116(2)85-41-70-33-71(43-85)44-86(116)42-70)103(30-17-81-12-24-97(60-108(81)133)147-65-113(138)152-118(4)89-49-74-35-75(51-89)52-90(118)50-74)104(31-18-82-13-25-98(61-109(82)134)148-66-114(139)153-119(5)91-53-76-36-77(55-91)56-92(119)54-76)102(100)29-16-80-11-23-96(59-107(80)132)146-64-112(137)151-117(3)87-45-72-34-73(47-87)48-88(117)46-72/h6-7,9-13,19-25,57-61,68-77,83-92,130-134H,8,14-18,26-56,62-66H2,1-5H3
InChIKeyNMWQMNKUJORLNQ-UHFFFAOYSA-N
XLogP22.44
TPSA356.31 Ų
H-Bond Donors5
H-Bond Acceptors25
Rotatable Bonds44
Heavy Atoms156
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002206.58
LogP ≤ 522.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (2-methyl-2-adamantyl) 2-[4-[2-[2-[2-[4-(1,1,2,2,3,3-hexafluoro-3-fluorosulfonylpropyl)sulfonyloxyphenyl]ethyl]-3,4,5,6-tetrakis[2-[2-hydroxy-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]ethyl]phenyl]ethyl]-3-hydroxyphenoxy]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-2-adamantyl) 2-[4-[2-[2-[2-[4-(1,1,2,2,3,3-hexafluoro-3-fluorosulfonylpropyl)sulfonyloxyphenyl]ethyl]-3,4,5,6-tetrakis[2-[2-hydroxy-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]ethyl]phenyl]ethyl]-3-hydroxyphenoxy]acetate?
The IUPAC name of (2-methyl-2-adamantyl) 2-[4-[2-[2-[2-[4-(1,1,2,2,3,3-hexafluoro-3-fluorosulfonylpropyl)sulfonyloxyphenyl]ethyl]-3,4,5,6-tetrakis[2-[2-hydroxy-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]ethyl]phenyl]ethyl]-3-hydroxyphenoxy]acetate (CID 87413284) is (2-methyl-2-adamantyl) 2-[4-[2-[2-[2-[4-(1,1,2,2,3,3-hexafluoro-3-fluorosulfonylpropyl)sulfonyloxyphenyl]ethyl]-3,4,5,6-tetrakis[2-[2-hydroxy-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]ethyl]phenyl]ethyl]-3-hydroxyphenoxy]acetate.
What is the SMILES notation for (2-methyl-2-adamantyl) 2-[4-[2-[2-[2-[4-(1,1,2,2,3,3-hexafluoro-3-fluorosulfonylpropyl)sulfonyloxyphenyl]ethyl]-3,4,5,6-tetrakis[2-[2-hydroxy-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]ethyl]phenyl]ethyl]-3-hydroxyphenoxy]acetate?
The canonical SMILES for (2-methyl-2-adamantyl) 2-[4-[2-[2-[2-[4-(1,1,2,2,3,3-hexafluoro-3-fluorosulfonylpropyl)sulfonyloxyphenyl]ethyl]-3,4,5,6-tetrakis[2-[2-hydroxy-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]ethyl]phenyl]ethyl]-3-hydroxyphenoxy]acetate is CC1(OC(=O)COc2ccc(CCc3c(CCc4ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)F)cc4)c(CCc4ccc(OCC(=O)OC5(C)C6CC7CC(C6)CC5C7)cc4O)c(CCc4ccc(OCC(=O)OC5(C)C6CC7CC(C6)CC5C7)cc4O)c(CCc4ccc(OCC(=O)OC5(C)C6CC7CC(C6)CC5C7)cc4O)c3CCc3ccc(OCC(=O)OC4(C)C5CC6CC(C5)CC4C6)cc3O)c(O)c2)C2CC3CC(C2)CC1C3.
What is the InChIKey of (2-methyl-2-adamantyl) 2-[4-[2-[2-[2-[4-(1,1,2,2,3,3-hexafluoro-3-fluorosulfonylpropyl)sulfonyloxyphenyl]ethyl]-3,4,5,6-tetrakis[2-[2-hydroxy-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]ethyl]phenyl]ethyl]-3-hydroxyphenoxy]acetate?
The InChIKey is NMWQMNKUJORLNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C122H143F7O25S2/c1-115(83-37-68-32-69(39-83)40-84(115)38-68)149-110(135)62-144-94-21-9-78(105(130)57-94)14-27-100-99(26-8-67-6-19-93(20-7-67)154-156(142,143)122(127,128)120(123,124)121(125,126)155(129,140)141)101(28-15-79-10-22-95(58-106(79)131)145-63-111(136)150-116(2)85-41-70-33-71(43-85)44-86(116)42-70)103(30-17-81-12-24-97(60-108(81)133)147-65-113(138)152-118(4)89-49-74-35-75(51-89)52-90(118)50-74)104(31-18-82-13-25-98(61-109(82)134)148-66-114(139)153-119(5)91-53-76-36-77(55-91)56-92(119)54-76)102(100)29-16-80-11-23-96(59-107(80)132)146-64-112(137)151-117(3)87-45-72-34-73(47-87)48-88(117)46-72/h6-7,9-13,19-25,57-61,68-77,83-92,130-134H,8,14-18,26-56,62-66H2,1-5H3.
What are the key properties of (2-methyl-2-adamantyl) 2-[4-[2-[2-[2-[4-(1,1,2,2,3,3-hexafluoro-3-fluorosulfonylpropyl)sulfonyloxyphenyl]ethyl]-3,4,5,6-tetrakis[2-[2-hydroxy-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]ethyl]phenyl]ethyl]-3-hydroxyphenoxy]acetate?
(2-methyl-2-adamantyl) 2-[4-[2-[2-[2-[4-(1,1,2,2,3,3-hexafluoro-3-fluorosulfonylpropyl)sulfonyloxyphenyl]ethyl]-3,4,5,6-tetrakis[2-[2-hydroxy-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]ethyl]phenyl]ethyl]-3-hydroxyphenoxy]acetate has a molecular weight of 2206.58 g/mol, XLogP of 22.44, 44 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-2-adamantyl) 2-[4-[2-[2-[2-[4-(1,1,2,2,3,3-hexafluoro-3-fluorosulfonylpropyl)sulfonyloxyphenyl]ethyl]-3,4,5,6-tetrakis[2-[2-hydroxy-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]ethyl]phenyl]ethyl]-3-hydroxyphenoxy]acetate is sourced from PubChem (CID 87413284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).