[3-[3-[2-[1,1-bis[2-[2-methyl-3-[2-methyl-3-[6-[4-(3-oxobut-1-enyl)phenoxy]hexanoyloxy]-2-[6-[4-(3-oxobut-1-enyl)phenoxy]hexanoyloxymethyl]propanoyl]oxy-2-[[2-methyl-3-[6-[4-(3-oxobut-1-enyl)phenoxy]hexanoyloxy]-2-[6-[4-(3-oxobut-1-enyl)phenoxy]hexanoyloxymethyl]propanoyl]oxymethyl]propanoyl]oxyphenyl]ethyl]phenoxy]-2-methyl-2-[[2-methyl-3-[6-[4-(3-oxobut-1-enyl)phenoxy]hexanoyloxy]-2-[6-[4-(3-oxobut-1-enyl)phenoxy]hexanoyloxymethyl]propanoyl]oxymethyl]-3-oxopropoxy]-2-methyl-3-oxo-2-[6-[4-(3-oxobut-1-enyl)phenoxy]hexanoyloxymethyl]propyl] 6-[4-(3-oxobut-1-enyl)phenoxy]hexanoate

C257H306O66 — CID 87668581

IUPAC[3-[3-[2-[1,1-bis[2-[2-methyl-3-[2-methyl-3-[6-[4-(3-oxobut-1-enyl)phenoxy]hexanoyloxy]-2-[6-[4-(3-oxobut-1-enyl)phenoxy]hexanoyloxymethyl]propanoyl]oxy-2-[[2-methyl-3-[6-[4-(3-oxobut-1-enyl)phenoxy]hexanoyloxy]-2-[6-[4-(3-oxobut-1-enyl)phenoxy]hexanoyloxymethyl]propanoyl]oxymethyl]propanoyl]oxyphenyl]ethyl]phenoxy]-2-methyl-2-[[2-methyl-3-[6-[4-(3-oxobut-1-enyl)phenoxy]hexanoyloxy]-2-[6-[4-(3-oxobut-1-enyl)phenoxy]hexanoyloxymethyl]propanoyl]oxymethyl]-3-oxopropoxy]-2-methyl-3-oxo-2-[6-[4-(3-oxobut-1-enyl)phenoxy]hexanoyloxymethyl]propyl] 6-[4-(3-oxobut-1-enyl)phenoxy]hexanoate
SMILESCC(=O)C=Cc1ccc(OCCCCCC(=O)OCC(C)(COC(=O)CCCCCOc2ccc(C=CC(C)=O)cc2)C(=O)OCC(C)(COC(=O)C(C)(COC(=O)CCCCCOc2ccc(C=CC(C)=O)cc2)COC(=O)CCCCCOc2ccc(C=CC(C)=O)cc2)C(=O)Oc2ccccc2C(C)(c2ccccc2OC(=O)C(C)(COC(=O)C(C)(COC(=O)CCCCCOc2ccc(C=CC(C)=O)cc2)COC(=O)CCCCCOc2ccc(C=CC(C)=O)cc2)COC(=O)C(C)(COC(=O)CCCCCOc2ccc(C=CC(C)=O)cc2)COC(=O)CCCCCOc2ccc(C=CC(C)=O)cc2)c2ccccc2OC(=O)C(C)(COC(=O)C(C)(COC(=O)CCCCCOc2ccc(C=CC(C)=O)cc2)COC(=O)CCCCCOc2ccc(C=CC(C)=O)cc2)COC(=O)C(C)(COC(=O)CCCCCOc2ccc(C=CC(C)=O)cc2)COC(=O)CCCCCOc2ccc(C=CC(C)=O)cc2)cc1
InChIInChI=1S/C257H306O66/c1-185(258)83-95-197-107-131-209(132-108-197)291-155-53-23-35-71-227(270)303-167-248(13,168-304-228(271)72-36-24-54-156-292-210-133-109-198(110-134-210)96-84-186(2)259)239(282)315-179-254(19,180-316-240(283)249(14,169-305-229(272)73-37-25-55-157-293-211-135-111-199(112-136-211)97-85-187(3)260)170-306-230(273)74-38-26-56-158-294-212-137-113-200(114-138-212)98-86-188(4)261)245(288)321-224-68-50-47-65-221(224)257(22,222-66-48-51-69-225(222)322-246(289)255(20,181-317-241(284)250(15,171-307-231(274)75-39-27-57-159-295-213-139-115-201(116-140-213)99-87-189(5)262)172-308-232(275)76-40-28-58-160-296-214-141-117-202(118-142-214)100-88-190(6)263)182-318-242(285)251(16,173-309-233(276)77-41-29-59-161-297-215-143-119-203(120-144-215)101-89-191(7)264)174-310-234(277)78-42-30-60-162-298-216-145-121-204(122-146-216)102-90-192(8)265)223-67-49-52-70-226(223)323-247(290)256(21,183-319-243(286)252(17,175-311-235(278)79-43-31-61-163-299-217-147-123-205(124-148-217)103-91-193(9)266)176-312-236(279)80-44-32-62-164-300-218-149-125-206(126-150-218)104-92-194(10)267)184-320-244(287)253(18,177-313-237(280)81-45-33-63-165-301-219-151-127-207(128-152-219)105-93-195(11)268)178-314-238(281)82-46-34-64-166-302-220-153-129-208(130-154-220)106-94-196(12)269/h47-52,65-70,83-154H,23-46,53-64,71-82,155-184H2,1-22H3
InChIKeyUTCSIXVRGZYZPH-UHFFFAOYSA-N
MW4451.21 g/mol
LogP44.49
Rot. Bonds159

About [3-[3-[2-[1,1-bis[2-[2-methyl-3-[2-methyl-3-[6-[4-(3-oxobut-1-enyl)phenoxy]hexanoyloxy]-2-[6-[4-(3-oxobut-1-enyl)phenoxy]hexanoyloxymethyl]propanoyl]oxy-2-[[2-methyl-3-[6-[4-(3-oxobut-1-enyl)phenoxy]hexanoyloxy]-2-[6-[4-(3-oxobut-1-enyl)phenoxy]hexanoyloxymethyl]propanoyl]oxymethyl]propanoyl]oxyphenyl]ethyl]phenoxy]-2-methyl-2-[[2-methyl-3-[6-[4-(3-oxobut-1-enyl)phenoxy]hexanoyloxy]-2-[6-[4-(3-oxobut-1-enyl)phenoxy]hexanoyloxymethyl]propanoyl]oxymethyl]-3-oxopropoxy]-2-methyl-3-oxo-2-[6-[4-(3-oxobut-1-enyl)phenoxy]hexanoyloxymethyl]propyl] 6-[4-(3-oxobut-1-enyl)phenoxy]hexanoate

[3-[3-[2-[1,1-bis[2-[2-methyl-3-[2-methyl-3-[6-[4-(3-oxobut-1-enyl)phenoxy]hexanoyloxy]-2-[6-[4-(3-oxobut-1-enyl)phenoxy]hexanoyloxymethyl]propanoyl]oxy-2-[[2-methyl-3-[6-[4-(3-oxobut-1-enyl)phenoxy]hexanoyloxy]-2-[6-[4-(3-oxobut-1-enyl)phenoxy]hexanoyloxymethyl]propanoyl]oxymethyl]propanoyl]oxyphenyl]ethyl]phenoxy]-2-methyl-2-[[2-methyl-3-[6-[4-(3-oxobut-1-enyl)phenoxy]hexanoyloxy]-2-[6-[4-(3-oxobut-1-enyl)phenoxy]hexanoyloxymethyl]propanoyl]oxymethyl]-3-oxopropoxy]-2-methyl-3-oxo-2-[6-[4-(3-oxobut-1-enyl)phenoxy]hexanoyloxymethyl]propyl] 6-[4-(3-oxobut-1-enyl)phenoxy]hexanoate (PubChem CID 87668581) has the molecular formula C257H306O66 and a molecular weight of 4451.21 g/mol. Its IUPAC name is [3-[3-[2-[1,1-bis[2-[2-methyl-3-[2-methyl-3-[6-[4-(3-oxobut-1-enyl)phenoxy]hexanoyloxy]-2-[6-[4-(3-oxobut-1-enyl)phenoxy]hexanoyloxymethyl]propanoyl]oxy-2-[[2-methyl-3-[6-[4-(3-oxobut-1-enyl)phenoxy]hexanoyloxy]-2-[6-[4-(3-oxobut-1-enyl)phenoxy]hexanoyloxymethyl]propanoyl]oxymethyl]propanoyl]oxyphenyl]ethyl]phenoxy]-2-methyl-2-[[2-methyl-3-[6-[4-(3-oxobut-1-enyl)phenoxy]hexanoyloxy]-2-[6-[4-(3-oxobut-1-enyl)phenoxy]hexanoyloxymethyl]propanoyl]oxymethyl]-3-oxopropoxy]-2-methyl-3-oxo-2-[6-[4-(3-oxobut-1-enyl)phenoxy]hexanoyloxymethyl]propyl] 6-[4-(3-oxobut-1-enyl)phenoxy]hexanoate.

Molecular Properties

Compound Name[3-[3-[2-[1,1-bis[2-[2-methyl-3-[2-methyl-3-[6-[4-(3-oxobut-1-enyl)phenoxy]hexanoyloxy]-2-[6-[4-(3-oxobut-1-enyl)phenoxy]hexanoyloxymethyl]propanoyl]oxy-2-[[2-methyl-3-[6-[4-(3-oxobut-1-enyl)phenoxy]hexanoyloxy]-2-[6-[4-(3-oxobut-1-enyl)phenoxy]hexanoyloxymethyl]propanoyl]oxymethyl]propanoyl]oxyphenyl]ethyl]phenoxy]-2-methyl-2-[[2-methyl-3-[6-[4-(3-oxobut-1-enyl)phenoxy]hexanoyloxy]-2-[6-[4-(3-oxobut-1-enyl)phenoxy]hexanoyloxymethyl]propanoyl]oxymethyl]-3-oxopropoxy]-2-methyl-3-oxo-2-[6-[4-(3-oxobut-1-enyl)phenoxy]hexanoyloxymethyl]propyl] 6-[4-(3-oxobut-1-enyl)phenoxy]hexanoate
PubChem CID87668581
Molecular FormulaC257H306O66
Molecular Weight4451.21 g/mol
Exact Mass4448.06
IUPAC Name[3-[3-[2-[1,1-bis[2-[2-methyl-3-[2-methyl-3-[6-[4-(3-oxobut-1-enyl)phenoxy]hexanoyloxy]-2-[6-[4-(3-oxobut-1-enyl)phenoxy]hexanoyloxymethyl]propanoyl]oxy-2-[[2-methyl-3-[6-[4-(3-oxobut-1-enyl)phenoxy]hexanoyloxy]-2-[6-[4-(3-oxobut-1-enyl)phenoxy]hexanoyloxymethyl]propanoyl]oxymethyl]propanoyl]oxyphenyl]ethyl]phenoxy]-2-methyl-2-[[2-methyl-3-[6-[4-(3-oxobut-1-enyl)phenoxy]hexanoyloxy]-2-[6-[4-(3-oxobut-1-enyl)phenoxy]hexanoyloxymethyl]propanoyl]oxymethyl]-3-oxopropoxy]-2-methyl-3-oxo-2-[6-[4-(3-oxobut-1-enyl)phenoxy]hexanoyloxymethyl]propyl] 6-[4-(3-oxobut-1-enyl)phenoxy]hexanoate
SMILESCC(=O)C=Cc1ccc(OCCCCCC(=O)OCC(C)(COC(=O)CCCCCOc2ccc(C=CC(C)=O)cc2)C(=O)OCC(C)(COC(=O)C(C)(COC(=O)CCCCCOc2ccc(C=CC(C)=O)cc2)COC(=O)CCCCCOc2ccc(C=CC(C)=O)cc2)C(=O)Oc2ccccc2C(C)(c2ccccc2OC(=O)C(C)(COC(=O)C(C)(COC(=O)CCCCCOc2ccc(C=CC(C)=O)cc2)COC(=O)CCCCCOc2ccc(C=CC(C)=O)cc2)COC(=O)C(C)(COC(=O)CCCCCOc2ccc(C=CC(C)=O)cc2)COC(=O)CCCCCOc2ccc(C=CC(C)=O)cc2)c2ccccc2OC(=O)C(C)(COC(=O)C(C)(COC(=O)CCCCCOc2ccc(C=CC(C)=O)cc2)COC(=O)CCCCCOc2ccc(C=CC(C)=O)cc2)COC(=O)C(C)(COC(=O)CCCCCOc2ccc(C=CC(C)=O)cc2)COC(=O)CCCCCOc2ccc(C=CC(C)=O)cc2)cc1
InChIInChI=1S/C257H306O66/c1-185(258)83-95-197-107-131-209(132-108-197)291-155-53-23-35-71-227(270)303-167-248(13,168-304-228(271)72-36-24-54-156-292-210-133-109-198(110-134-210)96-84-186(2)259)239(282)315-179-254(19,180-316-240(283)249(14,169-305-229(272)73-37-25-55-157-293-211-135-111-199(112-136-211)97-85-187(3)260)170-306-230(273)74-38-26-56-158-294-212-137-113-200(114-138-212)98-86-188(4)261)245(288)321-224-68-50-47-65-221(224)257(22,222-66-48-51-69-225(222)322-246(289)255(20,181-317-241(284)250(15,171-307-231(274)75-39-27-57-159-295-213-139-115-201(116-140-213)99-87-189(5)262)172-308-232(275)76-40-28-58-160-296-214-141-117-202(118-142-214)100-88-190(6)263)182-318-242(285)251(16,173-309-233(276)77-41-29-59-161-297-215-143-119-203(120-144-215)101-89-191(7)264)174-310-234(277)78-42-30-60-162-298-216-145-121-204(122-146-216)102-90-192(8)265)223-67-49-52-70-226(223)323-247(290)256(21,183-319-243(286)252(17,175-311-235(278)79-43-31-61-163-299-217-147-123-205(124-148-217)103-91-193(9)266)176-312-236(279)80-44-32-62-164-300-218-149-125-206(126-150-218)104-92-194(10)267)184-320-244(287)253(18,177-313-237(280)81-45-33-63-165-301-219-151-127-207(128-152-219)105-93-195(11)268)178-314-238(281)82-46-34-64-166-302-220-153-129-208(130-154-220)106-94-196(12)269/h47-52,65-70,83-154H,23-46,53-64,71-82,155-184H2,1-22H3
InChIKeyUTCSIXVRGZYZPH-UHFFFAOYSA-N
XLogP44.49
TPSA867.90 Ų
H-Bond Donors
H-Bond Acceptors66
Rotatable Bonds159
Heavy Atoms323
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004451.21
LogP ≤ 544.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1066

Analyze [3-[3-[2-[1,1-bis[2-[2-methyl-3-[2-methyl-3-[6-[4-(3-oxobut-1-enyl)phenoxy]hexanoyloxy]-2-[6-[4-(3-oxobut-1-enyl)phenoxy]hexanoyloxymethyl]propanoyl]oxy-2-[[2-methyl-3-[6-[4-(3-oxobut-1-enyl)phenoxy]hexanoyloxy]-2-[6-[4-(3-oxobut-1-enyl)phenoxy]hexanoyloxymethyl]propanoyl]oxymethyl]propanoyl]oxyphenyl]ethyl]phenoxy]-2-methyl-2-[[2-methyl-3-[6-[4-(3-oxobut-1-enyl)phenoxy]hexanoyloxy]-2-[6-[4-(3-oxobut-1-enyl)phenoxy]hexanoyloxymethyl]propanoyl]oxymethyl]-3-oxopropoxy]-2-methyl-3-oxo-2-[6-[4-(3-oxobut-1-enyl)phenoxy]hexanoyloxymethyl]propyl] 6-[4-(3-oxobut-1-enyl)phenoxy]hexanoate with MolForge

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Launch Full Analysis

Related Compounds

(E)-4-[4-(8-bromooctoxy)phenyl]but-3-en-2-one
CID 118112272
4-(4-butoxyphenyl)but-3-en-2-one
CID 2772143
ethyl 6-(4-tert-butylphenoxy)hexanoate
CID 59210875
[2-[[3-[4-(4-formylphenoxy)butanoyloxy]-2-[4-(4-formylphenoxy)butanoyloxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxo-3-phenylmethoxypropyl] 2,2,5-trimethyl-1,3-dioxane-5-carboxylate
CID 15498178
16-[3-(4-methoxyphenyl)prop-2-enoyloxy]hexadecyl 16-[3-(4-methoxyphenyl)prop-2-enoyloxy]hexadecanoate
CID 162851659
ethyl 5-(4-formylphenoxy)pentanoate
CID 91655164
ethyl 11-(4-phenylmethoxyphenoxy)undecanoate
CID 21259961
bis[6-[6-(4-methylphenoxy)hexoxy]-6-oxohexyl] butanedioate
CID 58027900
ethyl 3-[4-[(E)-2-[4-(3-ethoxy-3-oxopropoxy)phenyl]ethenyl]phenoxy]propanoate
CID 12559678
[4-[(E)-3-oxobut-1-enyl]phenoxy]methyl 2,2-dimethylbutanoate
CID 121352960
ethyl 6-(2-prop-1-enylphenoxy)hexanoate
CID 77024450
1-O-[3-[3-[2-[[3-(5-carbazol-9-ylpentanoyloxy)-2-(5-carbazol-9-ylpentanoyloxymethyl)-2-methylpropanoyl]amino]ethoxy]-2-[[3-[7-[4-(4-dodecoxybenzoyl)oxyphenoxy]-7-oxoheptanoyl]oxy-2-[[7-[4-(4-dodecoxybenzoyl)oxyphenoxy]-7-oxoheptanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxopropoxy]-2-[[7-[4-(4-dodecoxybenzoyl)oxyphenoxy]-7-oxoheptanoyl]oxymethyl]-2-methyl-3-oxopropyl] 7-O-[4-(4-dodecoxybenzoyl)oxyphenyl] heptanedioate
CID 177420954

Frequently Asked Questions

What is the IUPAC name of [3-[3-[2-[1,1-bis[2-[2-methyl-3-[2-methyl-3-[6-[4-(3-oxobut-1-enyl)phenoxy]hexanoyloxy]-2-[6-[4-(3-oxobut-1-enyl)phenoxy]hexanoyloxymethyl]propanoyl]oxy-2-[[2-methyl-3-[6-[4-(3-oxobut-1-enyl)phenoxy]hexanoyloxy]-2-[6-[4-(3-oxobut-1-enyl)phenoxy]hexanoyloxymethyl]propanoyl]oxymethyl]propanoyl]oxyphenyl]ethyl]phenoxy]-2-methyl-2-[[2-methyl-3-[6-[4-(3-oxobut-1-enyl)phenoxy]hexanoyloxy]-2-[6-[4-(3-oxobut-1-enyl)phenoxy]hexanoyloxymethyl]propanoyl]oxymethyl]-3-oxopropoxy]-2-methyl-3-oxo-2-[6-[4-(3-oxobut-1-enyl)phenoxy]hexanoyloxymethyl]propyl] 6-[4-(3-oxobut-1-enyl)phenoxy]hexanoate?
The IUPAC name of [3-[3-[2-[1,1-bis[2-[2-methyl-3-[2-methyl-3-[6-[4-(3-oxobut-1-enyl)phenoxy]hexanoyloxy]-2-[6-[4-(3-oxobut-1-enyl)phenoxy]hexanoyloxymethyl]propanoyl]oxy-2-[[2-methyl-3-[6-[4-(3-oxobut-1-enyl)phenoxy]hexanoyloxy]-2-[6-[4-(3-oxobut-1-enyl)phenoxy]hexanoyloxymethyl]propanoyl]oxymethyl]propanoyl]oxyphenyl]ethyl]phenoxy]-2-methyl-2-[[2-methyl-3-[6-[4-(3-oxobut-1-enyl)phenoxy]hexanoyloxy]-2-[6-[4-(3-oxobut-1-enyl)phenoxy]hexanoyloxymethyl]propanoyl]oxymethyl]-3-oxopropoxy]-2-methyl-3-oxo-2-[6-[4-(3-oxobut-1-enyl)phenoxy]hexanoyloxymethyl]propyl] 6-[4-(3-oxobut-1-enyl)phenoxy]hexanoate (CID 87668581) is [3-[3-[2-[1,1-bis[2-[2-methyl-3-[2-methyl-3-[6-[4-(3-oxobut-1-enyl)phenoxy]hexanoyloxy]-2-[6-[4-(3-oxobut-1-enyl)phenoxy]hexanoyloxymethyl]propanoyl]oxy-2-[[2-methyl-3-[6-[4-(3-oxobut-1-enyl)phenoxy]hexanoyloxy]-2-[6-[4-(3-oxobut-1-enyl)phenoxy]hexanoyloxymethyl]propanoyl]oxymethyl]propanoyl]oxyphenyl]ethyl]phenoxy]-2-methyl-2-[[2-methyl-3-[6-[4-(3-oxobut-1-enyl)phenoxy]hexanoyloxy]-2-[6-[4-(3-oxobut-1-enyl)phenoxy]hexanoyloxymethyl]propanoyl]oxymethyl]-3-oxopropoxy]-2-methyl-3-oxo-2-[6-[4-(3-oxobut-1-enyl)phenoxy]hexanoyloxymethyl]propyl] 6-[4-(3-oxobut-1-enyl)phenoxy]hexanoate.
What is the SMILES notation for [3-[3-[2-[1,1-bis[2-[2-methyl-3-[2-methyl-3-[6-[4-(3-oxobut-1-enyl)phenoxy]hexanoyloxy]-2-[6-[4-(3-oxobut-1-enyl)phenoxy]hexanoyloxymethyl]propanoyl]oxy-2-[[2-methyl-3-[6-[4-(3-oxobut-1-enyl)phenoxy]hexanoyloxy]-2-[6-[4-(3-oxobut-1-enyl)phenoxy]hexanoyloxymethyl]propanoyl]oxymethyl]propanoyl]oxyphenyl]ethyl]phenoxy]-2-methyl-2-[[2-methyl-3-[6-[4-(3-oxobut-1-enyl)phenoxy]hexanoyloxy]-2-[6-[4-(3-oxobut-1-enyl)phenoxy]hexanoyloxymethyl]propanoyl]oxymethyl]-3-oxopropoxy]-2-methyl-3-oxo-2-[6-[4-(3-oxobut-1-enyl)phenoxy]hexanoyloxymethyl]propyl] 6-[4-(3-oxobut-1-enyl)phenoxy]hexanoate?
The canonical SMILES for [3-[3-[2-[1,1-bis[2-[2-methyl-3-[2-methyl-3-[6-[4-(3-oxobut-1-enyl)phenoxy]hexanoyloxy]-2-[6-[4-(3-oxobut-1-enyl)phenoxy]hexanoyloxymethyl]propanoyl]oxy-2-[[2-methyl-3-[6-[4-(3-oxobut-1-enyl)phenoxy]hexanoyloxy]-2-[6-[4-(3-oxobut-1-enyl)phenoxy]hexanoyloxymethyl]propanoyl]oxymethyl]propanoyl]oxyphenyl]ethyl]phenoxy]-2-methyl-2-[[2-methyl-3-[6-[4-(3-oxobut-1-enyl)phenoxy]hexanoyloxy]-2-[6-[4-(3-oxobut-1-enyl)phenoxy]hexanoyloxymethyl]propanoyl]oxymethyl]-3-oxopropoxy]-2-methyl-3-oxo-2-[6-[4-(3-oxobut-1-enyl)phenoxy]hexanoyloxymethyl]propyl] 6-[4-(3-oxobut-1-enyl)phenoxy]hexanoate is CC(=O)C=Cc1ccc(OCCCCCC(=O)OCC(C)(COC(=O)CCCCCOc2ccc(C=CC(C)=O)cc2)C(=O)OCC(C)(COC(=O)C(C)(COC(=O)CCCCCOc2ccc(C=CC(C)=O)cc2)COC(=O)CCCCCOc2ccc(C=CC(C)=O)cc2)C(=O)Oc2ccccc2C(C)(c2ccccc2OC(=O)C(C)(COC(=O)C(C)(COC(=O)CCCCCOc2ccc(C=CC(C)=O)cc2)COC(=O)CCCCCOc2ccc(C=CC(C)=O)cc2)COC(=O)C(C)(COC(=O)CCCCCOc2ccc(C=CC(C)=O)cc2)COC(=O)CCCCCOc2ccc(C=CC(C)=O)cc2)c2ccccc2OC(=O)C(C)(COC(=O)C(C)(COC(=O)CCCCCOc2ccc(C=CC(C)=O)cc2)COC(=O)CCCCCOc2ccc(C=CC(C)=O)cc2)COC(=O)C(C)(COC(=O)CCCCCOc2ccc(C=CC(C)=O)cc2)COC(=O)CCCCCOc2ccc(C=CC(C)=O)cc2)cc1.
What is the InChIKey of [3-[3-[2-[1,1-bis[2-[2-methyl-3-[2-methyl-3-[6-[4-(3-oxobut-1-enyl)phenoxy]hexanoyloxy]-2-[6-[4-(3-oxobut-1-enyl)phenoxy]hexanoyloxymethyl]propanoyl]oxy-2-[[2-methyl-3-[6-[4-(3-oxobut-1-enyl)phenoxy]hexanoyloxy]-2-[6-[4-(3-oxobut-1-enyl)phenoxy]hexanoyloxymethyl]propanoyl]oxymethyl]propanoyl]oxyphenyl]ethyl]phenoxy]-2-methyl-2-[[2-methyl-3-[6-[4-(3-oxobut-1-enyl)phenoxy]hexanoyloxy]-2-[6-[4-(3-oxobut-1-enyl)phenoxy]hexanoyloxymethyl]propanoyl]oxymethyl]-3-oxopropoxy]-2-methyl-3-oxo-2-[6-[4-(3-oxobut-1-enyl)phenoxy]hexanoyloxymethyl]propyl] 6-[4-(3-oxobut-1-enyl)phenoxy]hexanoate?
The InChIKey is UTCSIXVRGZYZPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C257H306O66/c1-185(258)83-95-197-107-131-209(132-108-197)291-155-53-23-35-71-227(270)303-167-248(13,168-304-228(271)72-36-24-54-156-292-210-133-109-198(110-134-210)96-84-186(2)259)239(282)315-179-254(19,180-316-240(283)249(14,169-305-229(272)73-37-25-55-157-293-211-135-111-199(112-136-211)97-85-187(3)260)170-306-230(273)74-38-26-56-158-294-212-137-113-200(114-138-212)98-86-188(4)261)245(288)321-224-68-50-47-65-221(224)257(22,222-66-48-51-69-225(222)322-246(289)255(20,181-317-241(284)250(15,171-307-231(274)75-39-27-57-159-295-213-139-115-201(116-140-213)99-87-189(5)262)172-308-232(275)76-40-28-58-160-296-214-141-117-202(118-142-214)100-88-190(6)263)182-318-242(285)251(16,173-309-233(276)77-41-29-59-161-297-215-143-119-203(120-144-215)101-89-191(7)264)174-310-234(277)78-42-30-60-162-298-216-145-121-204(122-146-216)102-90-192(8)265)223-67-49-52-70-226(223)323-247(290)256(21,183-319-243(286)252(17,175-311-235(278)79-43-31-61-163-299-217-147-123-205(124-148-217)103-91-193(9)266)176-312-236(279)80-44-32-62-164-300-218-149-125-206(126-150-218)104-92-194(10)267)184-320-244(287)253(18,177-313-237(280)81-45-33-63-165-301-219-151-127-207(128-152-219)105-93-195(11)268)178-314-238(281)82-46-34-64-166-302-220-153-129-208(130-154-220)106-94-196(12)269/h47-52,65-70,83-154H,23-46,53-64,71-82,155-184H2,1-22H3.
What are the key properties of [3-[3-[2-[1,1-bis[2-[2-methyl-3-[2-methyl-3-[6-[4-(3-oxobut-1-enyl)phenoxy]hexanoyloxy]-2-[6-[4-(3-oxobut-1-enyl)phenoxy]hexanoyloxymethyl]propanoyl]oxy-2-[[2-methyl-3-[6-[4-(3-oxobut-1-enyl)phenoxy]hexanoyloxy]-2-[6-[4-(3-oxobut-1-enyl)phenoxy]hexanoyloxymethyl]propanoyl]oxymethyl]propanoyl]oxyphenyl]ethyl]phenoxy]-2-methyl-2-[[2-methyl-3-[6-[4-(3-oxobut-1-enyl)phenoxy]hexanoyloxy]-2-[6-[4-(3-oxobut-1-enyl)phenoxy]hexanoyloxymethyl]propanoyl]oxymethyl]-3-oxopropoxy]-2-methyl-3-oxo-2-[6-[4-(3-oxobut-1-enyl)phenoxy]hexanoyloxymethyl]propyl] 6-[4-(3-oxobut-1-enyl)phenoxy]hexanoate?
[3-[3-[2-[1,1-bis[2-[2-methyl-3-[2-methyl-3-[6-[4-(3-oxobut-1-enyl)phenoxy]hexanoyloxy]-2-[6-[4-(3-oxobut-1-enyl)phenoxy]hexanoyloxymethyl]propanoyl]oxy-2-[[2-methyl-3-[6-[4-(3-oxobut-1-enyl)phenoxy]hexanoyloxy]-2-[6-[4-(3-oxobut-1-enyl)phenoxy]hexanoyloxymethyl]propanoyl]oxymethyl]propanoyl]oxyphenyl]ethyl]phenoxy]-2-methyl-2-[[2-methyl-3-[6-[4-(3-oxobut-1-enyl)phenoxy]hexanoyloxy]-2-[6-[4-(3-oxobut-1-enyl)phenoxy]hexanoyloxymethyl]propanoyl]oxymethyl]-3-oxopropoxy]-2-methyl-3-oxo-2-[6-[4-(3-oxobut-1-enyl)phenoxy]hexanoyloxymethyl]propyl] 6-[4-(3-oxobut-1-enyl)phenoxy]hexanoate has a molecular weight of 4451.21 g/mol, XLogP of 44.49, 159 rotatable bonds, 0 hydrogen bond donors, and 66 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[2-[1,1-bis[2-[2-methyl-3-[2-methyl-3-[6-[4-(3-oxobut-1-enyl)phenoxy]hexanoyloxy]-2-[6-[4-(3-oxobut-1-enyl)phenoxy]hexanoyloxymethyl]propanoyl]oxy-2-[[2-methyl-3-[6-[4-(3-oxobut-1-enyl)phenoxy]hexanoyloxy]-2-[6-[4-(3-oxobut-1-enyl)phenoxy]hexanoyloxymethyl]propanoyl]oxymethyl]propanoyl]oxyphenyl]ethyl]phenoxy]-2-methyl-2-[[2-methyl-3-[6-[4-(3-oxobut-1-enyl)phenoxy]hexanoyloxy]-2-[6-[4-(3-oxobut-1-enyl)phenoxy]hexanoyloxymethyl]propanoyl]oxymethyl]-3-oxopropoxy]-2-methyl-3-oxo-2-[6-[4-(3-oxobut-1-enyl)phenoxy]hexanoyloxymethyl]propyl] 6-[4-(3-oxobut-1-enyl)phenoxy]hexanoate is sourced from PubChem (CID 87668581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).