(1S,5R)-1,5-dihydroxy-2,2,5,7-tetramethylspiro[1H-indene-6,1'-cyclopropane]-4-one;4-[2-[3-hydroxy-2-[2-hydroxy-1-[3-hydroxy-2-[2-hydroxy-1-(3-hydroxy-2-methylpropoxy)ethoxy]propoxy]ethoxy]propoxy]-2-methoxyethoxy]-4-oxobutanoic acid;4-[2-[3-hydroxy-2-[1-[3-hydroxy-2-[2-hydroxy-1-(3-hydroxy-2-methylpropoxy)ethoxy]propoxy]-2-[4-[[2-[(1S,5R)-5-hydroxy-2,2,5,7-tetramethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl]oxy-2-oxoethyl]amino]-4-oxobutanoyl]oxyethoxy]propoxy]-2-methoxyethoxy]-4-oxobutanoic acid;[(1S,5R)-5-hydroxy-2,2,5,7-tetramethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl] 2-(2,5-dioxopyrrolidin-1-yl)acetate;4-[[2-[(1S,5R)-5-hydroxy-2,2,5,7-tetramethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl]oxy-2-oxoethyl]amino]-4-oxobutanoic acid

C120H177N3O52 — CID 160801519

IUPAC(1S,5R)-1,5-dihydroxy-2,2,5,7-tetramethylspiro[1H-indene-6,1'-cyclopropane]-4-one;4-[2-[3-hydroxy-2-[2-hydroxy-1-[3-hydroxy-2-[2-hydroxy-1-(3-hydroxy-2-methylpropoxy)ethoxy]propoxy]ethoxy]propoxy]-2-methoxyethoxy]-4-oxobutanoic acid;4-[2-[3-hydroxy-2-[1-[3-hydroxy-2-[2-hydroxy-1-(3-hydroxy-2-methylpropoxy)ethoxy]propoxy]-2-[4-[[2-[(1S,5R)-5-hydroxy-2,2,5,7-tetramethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl]oxy-2-oxoethyl]amino]-4-oxobutanoyl]oxyethoxy]propoxy]-2-methoxyethoxy]-4-oxobutanoic acid;[(1S,5R)-5-hydroxy-2,2,5,7-tetramethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl] 2-(2,5-dioxopyrrolidin-1-yl)acetate;4-[[2-[(1S,5R)-5-hydroxy-2,2,5,7-tetramethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl]oxy-2-oxoethyl]amino]-4-oxobutanoic acid
SMILESCC1=C2C(=CC(C)(C)[C@@H]2O)C(=O)[C@](C)(O)C12CC2.CC1=C2C(=CC(C)(C)[C@@H]2OC(=O)CN2C(=O)CCC2=O)C(=O)[C@](C)(O)C12CC2.CC1=C2C(=CC(C)(C)[C@@H]2OC(=O)CNC(=O)CCC(=O)O)C(=O)[C@](C)(O)C12CC2.COC(COC(=O)CCC(=O)O)OCC(CO)OC(CO)OCC(CO)OC(CO)OCC(C)CO.COC(COC(=O)CCC(=O)O)OCC(CO)OC(COC(=O)CCC(=O)NCC(=O)O[C@@H]1C2=C(C)C3(CC3)[C@@](C)(O)C(=O)C2=CC1(C)C)OCC(CO)OC(CO)OCC(C)CO
InChIInChI=1S/C42H65NO21.C21H27NO7.C21H25NO6.C21H40O15.C15H20O3/c1-24(15-44)19-59-34(18-47)62-26(16-45)21-61-36(63-27(17-46)20-60-35(56-6)22-57-32(52)10-8-30(49)50)23-58-31(51)9-7-29(48)43-14-33(53)64-39-37-25(2)42(11-12-42)41(5,55)38(54)28(37)13-40(39,3)4;1-11-16-12(17(27)20(4,28)21(11)7-8-21)9-19(2,3)18(16)29-15(26)10-22-13(23)5-6-14(24)25;1-11-16-12(17(26)20(4,27)21(11)7-8-21)9-19(2,3)18(16)28-15(25)10-22-13(23)5-6-14(22)24;1-14(5-22)10-32-19(8-25)35-15(6-23)11-33-20(9-26)36-16(7-24)12-34-21(30-2)13-31-18(29)4-3-17(27)28;1-8-10-9(7-13(2,3)12(10)17)11(16)14(4,18)15(8)5-6-15/h13,24,26-27,34-36,39,44-47,55H,7-12,14-23H2,1-6H3,(H,43,48)(H,49,50);9,18,28H,5-8,10H2,1-4H3,(H,22,23)(H,24,25);9,18,27H,5-8,10H2,1-4H3;14-16,19-26H,3-13H2,1-2H3,(H,27,28);7,12,17-18H,5-6H2,1-4H3/t24?,26?,27?,34?,35?,36?,39-,41+;2*18-,20+;;12-,14+/m111.1/s1
InChIKeySDDBUCZVLUWIHC-VNPCQSIJSA-N
MW2493.70 g/mol
LogP1.09
Rot. Bonds64

About (1S,5R)-1,5-dihydroxy-2,2,5,7-tetramethylspiro[1H-indene-6,1'-cyclopropane]-4-one;4-[2-[3-hydroxy-2-[2-hydroxy-1-[3-hydroxy-2-[2-hydroxy-1-(3-hydroxy-2-methylpropoxy)ethoxy]propoxy]ethoxy]propoxy]-2-methoxyethoxy]-4-oxobutanoic acid;4-[2-[3-hydroxy-2-[1-[3-hydroxy-2-[2-hydroxy-1-(3-hydroxy-2-methylpropoxy)ethoxy]propoxy]-2-[4-[[2-[(1S,5R)-5-hydroxy-2,2,5,7-tetramethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl]oxy-2-oxoethyl]amino]-4-oxobutanoyl]oxyethoxy]propoxy]-2-methoxyethoxy]-4-oxobutanoic acid;[(1S,5R)-5-hydroxy-2,2,5,7-tetramethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl] 2-(2,5-dioxopyrrolidin-1-yl)acetate;4-[[2-[(1S,5R)-5-hydroxy-2,2,5,7-tetramethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl]oxy-2-oxoethyl]amino]-4-oxobutanoic acid

(1S,5R)-1,5-dihydroxy-2,2,5,7-tetramethylspiro[1H-indene-6,1'-cyclopropane]-4-one;4-[2-[3-hydroxy-2-[2-hydroxy-1-[3-hydroxy-2-[2-hydroxy-1-(3-hydroxy-2-methylpropoxy)ethoxy]propoxy]ethoxy]propoxy]-2-methoxyethoxy]-4-oxobutanoic acid;4-[2-[3-hydroxy-2-[1-[3-hydroxy-2-[2-hydroxy-1-(3-hydroxy-2-methylpropoxy)ethoxy]propoxy]-2-[4-[[2-[(1S,5R)-5-hydroxy-2,2,5,7-tetramethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl]oxy-2-oxoethyl]amino]-4-oxobutanoyl]oxyethoxy]propoxy]-2-methoxyethoxy]-4-oxobutanoic acid;[(1S,5R)-5-hydroxy-2,2,5,7-tetramethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl] 2-(2,5-dioxopyrrolidin-1-yl)acetate;4-[[2-[(1S,5R)-5-hydroxy-2,2,5,7-tetramethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl]oxy-2-oxoethyl]amino]-4-oxobutanoic acid (PubChem CID 160801519) has the molecular formula C120H177N3O52 and a molecular weight of 2493.70 g/mol. Its IUPAC name is (1S,5R)-1,5-dihydroxy-2,2,5,7-tetramethylspiro[1H-indene-6,1'-cyclopropane]-4-one;4-[2-[3-hydroxy-2-[2-hydroxy-1-[3-hydroxy-2-[2-hydroxy-1-(3-hydroxy-2-methylpropoxy)ethoxy]propoxy]ethoxy]propoxy]-2-methoxyethoxy]-4-oxobutanoic acid;4-[2-[3-hydroxy-2-[1-[3-hydroxy-2-[2-hydroxy-1-(3-hydroxy-2-methylpropoxy)ethoxy]propoxy]-2-[4-[[2-[(1S,5R)-5-hydroxy-2,2,5,7-tetramethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl]oxy-2-oxoethyl]amino]-4-oxobutanoyl]oxyethoxy]propoxy]-2-methoxyethoxy]-4-oxobutanoic acid;[(1S,5R)-5-hydroxy-2,2,5,7-tetramethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl] 2-(2,5-dioxopyrrolidin-1-yl)acetate;4-[[2-[(1S,5R)-5-hydroxy-2,2,5,7-tetramethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl]oxy-2-oxoethyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(1S,5R)-1,5-dihydroxy-2,2,5,7-tetramethylspiro[1H-indene-6,1'-cyclopropane]-4-one;4-[2-[3-hydroxy-2-[2-hydroxy-1-[3-hydroxy-2-[2-hydroxy-1-(3-hydroxy-2-methylpropoxy)ethoxy]propoxy]ethoxy]propoxy]-2-methoxyethoxy]-4-oxobutanoic acid;4-[2-[3-hydroxy-2-[1-[3-hydroxy-2-[2-hydroxy-1-(3-hydroxy-2-methylpropoxy)ethoxy]propoxy]-2-[4-[[2-[(1S,5R)-5-hydroxy-2,2,5,7-tetramethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl]oxy-2-oxoethyl]amino]-4-oxobutanoyl]oxyethoxy]propoxy]-2-methoxyethoxy]-4-oxobutanoic acid;[(1S,5R)-5-hydroxy-2,2,5,7-tetramethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl] 2-(2,5-dioxopyrrolidin-1-yl)acetate;4-[[2-[(1S,5R)-5-hydroxy-2,2,5,7-tetramethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl]oxy-2-oxoethyl]amino]-4-oxobutanoic acid
PubChem CID160801519
Molecular FormulaC120H177N3O52
Molecular Weight2493.70 g/mol
Exact Mass2492.13
IUPAC Name(1S,5R)-1,5-dihydroxy-2,2,5,7-tetramethylspiro[1H-indene-6,1'-cyclopropane]-4-one;4-[2-[3-hydroxy-2-[2-hydroxy-1-[3-hydroxy-2-[2-hydroxy-1-(3-hydroxy-2-methylpropoxy)ethoxy]propoxy]ethoxy]propoxy]-2-methoxyethoxy]-4-oxobutanoic acid;4-[2-[3-hydroxy-2-[1-[3-hydroxy-2-[2-hydroxy-1-(3-hydroxy-2-methylpropoxy)ethoxy]propoxy]-2-[4-[[2-[(1S,5R)-5-hydroxy-2,2,5,7-tetramethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl]oxy-2-oxoethyl]amino]-4-oxobutanoyl]oxyethoxy]propoxy]-2-methoxyethoxy]-4-oxobutanoic acid;[(1S,5R)-5-hydroxy-2,2,5,7-tetramethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl] 2-(2,5-dioxopyrrolidin-1-yl)acetate;4-[[2-[(1S,5R)-5-hydroxy-2,2,5,7-tetramethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl]oxy-2-oxoethyl]amino]-4-oxobutanoic acid
SMILESCC1=C2C(=CC(C)(C)[C@@H]2O)C(=O)[C@](C)(O)C12CC2.CC1=C2C(=CC(C)(C)[C@@H]2OC(=O)CN2C(=O)CCC2=O)C(=O)[C@](C)(O)C12CC2.CC1=C2C(=CC(C)(C)[C@@H]2OC(=O)CNC(=O)CCC(=O)O)C(=O)[C@](C)(O)C12CC2.COC(COC(=O)CCC(=O)O)OCC(CO)OC(CO)OCC(CO)OC(CO)OCC(C)CO.COC(COC(=O)CCC(=O)O)OCC(CO)OC(COC(=O)CCC(=O)NCC(=O)O[C@@H]1C2=C(C)C3(CC3)[C@@](C)(O)C(=O)C2=CC1(C)C)OCC(CO)OC(CO)OCC(C)CO
InChIInChI=1S/C42H65NO21.C21H27NO7.C21H25NO6.C21H40O15.C15H20O3/c1-24(15-44)19-59-34(18-47)62-26(16-45)21-61-36(63-27(17-46)20-60-35(56-6)22-57-32(52)10-8-30(49)50)23-58-31(51)9-7-29(48)43-14-33(53)64-39-37-25(2)42(11-12-42)41(5,55)38(54)28(37)13-40(39,3)4;1-11-16-12(17(27)20(4,28)21(11)7-8-21)9-19(2,3)18(16)29-15(26)10-22-13(23)5-6-14(24)25;1-11-16-12(17(26)20(4,27)21(11)7-8-21)9-19(2,3)18(16)28-15(25)10-22-13(23)5-6-14(22)24;1-14(5-22)10-32-19(8-25)35-15(6-23)11-33-20(9-26)36-16(7-24)12-34-21(30-2)13-31-18(29)4-3-17(27)28;1-8-10-9(7-13(2,3)12(10)17)11(16)14(4,18)15(8)5-6-15/h13,24,26-27,34-36,39,44-47,55H,7-12,14-23H2,1-6H3,(H,43,48)(H,49,50);9,18,28H,5-8,10H2,1-4H3,(H,22,23)(H,24,25);9,18,27H,5-8,10H2,1-4H3;14-16,19-26H,3-13H2,1-2H3,(H,27,28);7,12,17-18H,5-6H2,1-4H3/t24?,26?,27?,34?,35?,36?,39-,41+;2*18-,20+;;12-,14+/m111.1/s1
InChIKeySDDBUCZVLUWIHC-VNPCQSIJSA-N
XLogP1.09
TPSA827.54 Ų
H-Bond Donors19
H-Bond Acceptors49
Rotatable Bonds64
Heavy Atoms175
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002493.70
LogP ≤ 51.09
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1049

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (1S,5R)-1,5-dihydroxy-2,2,5,7-tetramethylspiro[1H-indene-6,1'-cyclopropane]-4-one;4-[2-[3-hydroxy-2-[2-hydroxy-1-[3-hydroxy-2-[2-hydroxy-1-(3-hydroxy-2-methylpropoxy)ethoxy]propoxy]ethoxy]propoxy]-2-methoxyethoxy]-4-oxobutanoic acid;4-[2-[3-hydroxy-2-[1-[3-hydroxy-2-[2-hydroxy-1-(3-hydroxy-2-methylpropoxy)ethoxy]propoxy]-2-[4-[[2-[(1S,5R)-5-hydroxy-2,2,5,7-tetramethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl]oxy-2-oxoethyl]amino]-4-oxobutanoyl]oxyethoxy]propoxy]-2-methoxyethoxy]-4-oxobutanoic acid;[(1S,5R)-5-hydroxy-2,2,5,7-tetramethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl] 2-(2,5-dioxopyrrolidin-1-yl)acetate;4-[[2-[(1S,5R)-5-hydroxy-2,2,5,7-tetramethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl]oxy-2-oxoethyl]amino]-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-1,5-dihydroxy-2,2,5,7-tetramethylspiro[1H-indene-6,1'-cyclopropane]-4-one;4-[2-[3-hydroxy-2-[2-hydroxy-1-[3-hydroxy-2-[2-hydroxy-1-(3-hydroxy-2-methylpropoxy)ethoxy]propoxy]ethoxy]propoxy]-2-methoxyethoxy]-4-oxobutanoic acid;4-[2-[3-hydroxy-2-[1-[3-hydroxy-2-[2-hydroxy-1-(3-hydroxy-2-methylpropoxy)ethoxy]propoxy]-2-[4-[[2-[(1S,5R)-5-hydroxy-2,2,5,7-tetramethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl]oxy-2-oxoethyl]amino]-4-oxobutanoyl]oxyethoxy]propoxy]-2-methoxyethoxy]-4-oxobutanoic acid;[(1S,5R)-5-hydroxy-2,2,5,7-tetramethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl] 2-(2,5-dioxopyrrolidin-1-yl)acetate;4-[[2-[(1S,5R)-5-hydroxy-2,2,5,7-tetramethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl]oxy-2-oxoethyl]amino]-4-oxobutanoic acid?
The IUPAC name of (1S,5R)-1,5-dihydroxy-2,2,5,7-tetramethylspiro[1H-indene-6,1'-cyclopropane]-4-one;4-[2-[3-hydroxy-2-[2-hydroxy-1-[3-hydroxy-2-[2-hydroxy-1-(3-hydroxy-2-methylpropoxy)ethoxy]propoxy]ethoxy]propoxy]-2-methoxyethoxy]-4-oxobutanoic acid;4-[2-[3-hydroxy-2-[1-[3-hydroxy-2-[2-hydroxy-1-(3-hydroxy-2-methylpropoxy)ethoxy]propoxy]-2-[4-[[2-[(1S,5R)-5-hydroxy-2,2,5,7-tetramethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl]oxy-2-oxoethyl]amino]-4-oxobutanoyl]oxyethoxy]propoxy]-2-methoxyethoxy]-4-oxobutanoic acid;[(1S,5R)-5-hydroxy-2,2,5,7-tetramethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl] 2-(2,5-dioxopyrrolidin-1-yl)acetate;4-[[2-[(1S,5R)-5-hydroxy-2,2,5,7-tetramethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl]oxy-2-oxoethyl]amino]-4-oxobutanoic acid (CID 160801519) is (1S,5R)-1,5-dihydroxy-2,2,5,7-tetramethylspiro[1H-indene-6,1'-cyclopropane]-4-one;4-[2-[3-hydroxy-2-[2-hydroxy-1-[3-hydroxy-2-[2-hydroxy-1-(3-hydroxy-2-methylpropoxy)ethoxy]propoxy]ethoxy]propoxy]-2-methoxyethoxy]-4-oxobutanoic acid;4-[2-[3-hydroxy-2-[1-[3-hydroxy-2-[2-hydroxy-1-(3-hydroxy-2-methylpropoxy)ethoxy]propoxy]-2-[4-[[2-[(1S,5R)-5-hydroxy-2,2,5,7-tetramethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl]oxy-2-oxoethyl]amino]-4-oxobutanoyl]oxyethoxy]propoxy]-2-methoxyethoxy]-4-oxobutanoic acid;[(1S,5R)-5-hydroxy-2,2,5,7-tetramethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl] 2-(2,5-dioxopyrrolidin-1-yl)acetate;4-[[2-[(1S,5R)-5-hydroxy-2,2,5,7-tetramethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl]oxy-2-oxoethyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (1S,5R)-1,5-dihydroxy-2,2,5,7-tetramethylspiro[1H-indene-6,1'-cyclopropane]-4-one;4-[2-[3-hydroxy-2-[2-hydroxy-1-[3-hydroxy-2-[2-hydroxy-1-(3-hydroxy-2-methylpropoxy)ethoxy]propoxy]ethoxy]propoxy]-2-methoxyethoxy]-4-oxobutanoic acid;4-[2-[3-hydroxy-2-[1-[3-hydroxy-2-[2-hydroxy-1-(3-hydroxy-2-methylpropoxy)ethoxy]propoxy]-2-[4-[[2-[(1S,5R)-5-hydroxy-2,2,5,7-tetramethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl]oxy-2-oxoethyl]amino]-4-oxobutanoyl]oxyethoxy]propoxy]-2-methoxyethoxy]-4-oxobutanoic acid;[(1S,5R)-5-hydroxy-2,2,5,7-tetramethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl] 2-(2,5-dioxopyrrolidin-1-yl)acetate;4-[[2-[(1S,5R)-5-hydroxy-2,2,5,7-tetramethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl]oxy-2-oxoethyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (1S,5R)-1,5-dihydroxy-2,2,5,7-tetramethylspiro[1H-indene-6,1'-cyclopropane]-4-one;4-[2-[3-hydroxy-2-[2-hydroxy-1-[3-hydroxy-2-[2-hydroxy-1-(3-hydroxy-2-methylpropoxy)ethoxy]propoxy]ethoxy]propoxy]-2-methoxyethoxy]-4-oxobutanoic acid;4-[2-[3-hydroxy-2-[1-[3-hydroxy-2-[2-hydroxy-1-(3-hydroxy-2-methylpropoxy)ethoxy]propoxy]-2-[4-[[2-[(1S,5R)-5-hydroxy-2,2,5,7-tetramethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl]oxy-2-oxoethyl]amino]-4-oxobutanoyl]oxyethoxy]propoxy]-2-methoxyethoxy]-4-oxobutanoic acid;[(1S,5R)-5-hydroxy-2,2,5,7-tetramethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl] 2-(2,5-dioxopyrrolidin-1-yl)acetate;4-[[2-[(1S,5R)-5-hydroxy-2,2,5,7-tetramethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl]oxy-2-oxoethyl]amino]-4-oxobutanoic acid is CC1=C2C(=CC(C)(C)[C@@H]2O)C(=O)[C@](C)(O)C12CC2.CC1=C2C(=CC(C)(C)[C@@H]2OC(=O)CN2C(=O)CCC2=O)C(=O)[C@](C)(O)C12CC2.CC1=C2C(=CC(C)(C)[C@@H]2OC(=O)CNC(=O)CCC(=O)O)C(=O)[C@](C)(O)C12CC2.COC(COC(=O)CCC(=O)O)OCC(CO)OC(CO)OCC(CO)OC(CO)OCC(C)CO.COC(COC(=O)CCC(=O)O)OCC(CO)OC(COC(=O)CCC(=O)NCC(=O)O[C@@H]1C2=C(C)C3(CC3)[C@@](C)(O)C(=O)C2=CC1(C)C)OCC(CO)OC(CO)OCC(C)CO.
What is the InChIKey of (1S,5R)-1,5-dihydroxy-2,2,5,7-tetramethylspiro[1H-indene-6,1'-cyclopropane]-4-one;4-[2-[3-hydroxy-2-[2-hydroxy-1-[3-hydroxy-2-[2-hydroxy-1-(3-hydroxy-2-methylpropoxy)ethoxy]propoxy]ethoxy]propoxy]-2-methoxyethoxy]-4-oxobutanoic acid;4-[2-[3-hydroxy-2-[1-[3-hydroxy-2-[2-hydroxy-1-(3-hydroxy-2-methylpropoxy)ethoxy]propoxy]-2-[4-[[2-[(1S,5R)-5-hydroxy-2,2,5,7-tetramethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl]oxy-2-oxoethyl]amino]-4-oxobutanoyl]oxyethoxy]propoxy]-2-methoxyethoxy]-4-oxobutanoic acid;[(1S,5R)-5-hydroxy-2,2,5,7-tetramethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl] 2-(2,5-dioxopyrrolidin-1-yl)acetate;4-[[2-[(1S,5R)-5-hydroxy-2,2,5,7-tetramethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl]oxy-2-oxoethyl]amino]-4-oxobutanoic acid?
The InChIKey is SDDBUCZVLUWIHC-VNPCQSIJSA-N. The full InChI is InChI=1S/C42H65NO21.C21H27NO7.C21H25NO6.C21H40O15.C15H20O3/c1-24(15-44)19-59-34(18-47)62-26(16-45)21-61-36(63-27(17-46)20-60-35(56-6)22-57-32(52)10-8-30(49)50)23-58-31(51)9-7-29(48)43-14-33(53)64-39-37-25(2)42(11-12-42)41(5,55)38(54)28(37)13-40(39,3)4;1-11-16-12(17(27)20(4,28)21(11)7-8-21)9-19(2,3)18(16)29-15(26)10-22-13(23)5-6-14(24)25;1-11-16-12(17(26)20(4,27)21(11)7-8-21)9-19(2,3)18(16)28-15(25)10-22-13(23)5-6-14(22)24;1-14(5-22)10-32-19(8-25)35-15(6-23)11-33-20(9-26)36-16(7-24)12-34-21(30-2)13-31-18(29)4-3-17(27)28;1-8-10-9(7-13(2,3)12(10)17)11(16)14(4,18)15(8)5-6-15/h13,24,26-27,34-36,39,44-47,55H,7-12,14-23H2,1-6H3,(H,43,48)(H,49,50);9,18,28H,5-8,10H2,1-4H3,(H,22,23)(H,24,25);9,18,27H,5-8,10H2,1-4H3;14-16,19-26H,3-13H2,1-2H3,(H,27,28);7,12,17-18H,5-6H2,1-4H3/t24?,26?,27?,34?,35?,36?,39-,41+;2*18-,20+;;12-,14+/m111.1/s1.
What are the key properties of (1S,5R)-1,5-dihydroxy-2,2,5,7-tetramethylspiro[1H-indene-6,1'-cyclopropane]-4-one;4-[2-[3-hydroxy-2-[2-hydroxy-1-[3-hydroxy-2-[2-hydroxy-1-(3-hydroxy-2-methylpropoxy)ethoxy]propoxy]ethoxy]propoxy]-2-methoxyethoxy]-4-oxobutanoic acid;4-[2-[3-hydroxy-2-[1-[3-hydroxy-2-[2-hydroxy-1-(3-hydroxy-2-methylpropoxy)ethoxy]propoxy]-2-[4-[[2-[(1S,5R)-5-hydroxy-2,2,5,7-tetramethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl]oxy-2-oxoethyl]amino]-4-oxobutanoyl]oxyethoxy]propoxy]-2-methoxyethoxy]-4-oxobutanoic acid;[(1S,5R)-5-hydroxy-2,2,5,7-tetramethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl] 2-(2,5-dioxopyrrolidin-1-yl)acetate;4-[[2-[(1S,5R)-5-hydroxy-2,2,5,7-tetramethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl]oxy-2-oxoethyl]amino]-4-oxobutanoic acid?
(1S,5R)-1,5-dihydroxy-2,2,5,7-tetramethylspiro[1H-indene-6,1'-cyclopropane]-4-one;4-[2-[3-hydroxy-2-[2-hydroxy-1-[3-hydroxy-2-[2-hydroxy-1-(3-hydroxy-2-methylpropoxy)ethoxy]propoxy]ethoxy]propoxy]-2-methoxyethoxy]-4-oxobutanoic acid;4-[2-[3-hydroxy-2-[1-[3-hydroxy-2-[2-hydroxy-1-(3-hydroxy-2-methylpropoxy)ethoxy]propoxy]-2-[4-[[2-[(1S,5R)-5-hydroxy-2,2,5,7-tetramethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl]oxy-2-oxoethyl]amino]-4-oxobutanoyl]oxyethoxy]propoxy]-2-methoxyethoxy]-4-oxobutanoic acid;[(1S,5R)-5-hydroxy-2,2,5,7-tetramethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl] 2-(2,5-dioxopyrrolidin-1-yl)acetate;4-[[2-[(1S,5R)-5-hydroxy-2,2,5,7-tetramethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl]oxy-2-oxoethyl]amino]-4-oxobutanoic acid has a molecular weight of 2493.70 g/mol, XLogP of 1.09, 64 rotatable bonds, 19 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-1,5-dihydroxy-2,2,5,7-tetramethylspiro[1H-indene-6,1'-cyclopropane]-4-one;4-[2-[3-hydroxy-2-[2-hydroxy-1-[3-hydroxy-2-[2-hydroxy-1-(3-hydroxy-2-methylpropoxy)ethoxy]propoxy]ethoxy]propoxy]-2-methoxyethoxy]-4-oxobutanoic acid;4-[2-[3-hydroxy-2-[1-[3-hydroxy-2-[2-hydroxy-1-(3-hydroxy-2-methylpropoxy)ethoxy]propoxy]-2-[4-[[2-[(1S,5R)-5-hydroxy-2,2,5,7-tetramethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl]oxy-2-oxoethyl]amino]-4-oxobutanoyl]oxyethoxy]propoxy]-2-methoxyethoxy]-4-oxobutanoic acid;[(1S,5R)-5-hydroxy-2,2,5,7-tetramethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl] 2-(2,5-dioxopyrrolidin-1-yl)acetate;4-[[2-[(1S,5R)-5-hydroxy-2,2,5,7-tetramethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl]oxy-2-oxoethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 160801519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).