icosakis(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-henicosamethylhentetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosacarboxylate

C262H266N20O80 — CID 161072329

IUPACicosakis(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-henicosamethylhentetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosacarboxylate
SMILESCCC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2
InChIInChI=1S/C262H266N20O80/c1-23-224(4,184(284)324-144-104-25-124-164(144)344-204(304)244(124,45-104)84-264)65-226(6,186(286)326-146-106-27-126-166(146)346-206(306)246(126,47-106)86-266)67-228(8,188(288)328-148-108-29-128-168(148)348-208(308)248(128,49-108)88-268)69-230(10,190(290)330-150-110-31-130-170(150)350-210(310)250(130,51-110)90-270)71-232(12,192(292)332-152-112-33-132-172(152)352-212(312)252(132,53-112)92-272)73-234(14,194(294)334-154-114-35-134-174(154)354-214(314)254(134,55-114)94-274)75-236(16,196(296)336-156-116-37-136-176(156)356-216(316)256(136,57-116)96-276)77-238(18,198(298)338-158-118-39-138-178(158)358-218(318)258(138,59-118)98-278)79-240(20,200(300)340-160-120-41-140-180(160)360-220(320)260(140,61-120)100-280)81-242(22,202(302)342-162-122-43-142-182(162)362-222(322)262(142,63-122)102-282)82-241(21,201(301)341-161-121-42-141-181(161)361-221(321)261(141,62-121)101-281)80-239(19,199(299)339-159-119-40-139-179(159)359-219(319)259(139,60-119)99-279)78-237(17,197(297)337-157-117-38-137-177(157)357-217(317)257(137,58-117)97-277)76-235(15,195(295)335-155-115-36-135-175(155)355-215(315)255(135,56-115)95-275)74-233(13,193(293)333-153-113-34-133-173(153)353-213(313)253(133,54-113)93-273)72-231(11,191(291)331-151-111-32-131-171(151)351-211(311)251(131,52-111)91-271)70-229(9,189(289)329-149-109-30-129-169(149)349-209(309)249(129,50-109)89-269)68-227(7,187(287)327-147-107-28-127-167(147)347-207(307)247(127,48-107)87-267)66-225(5,185(285)325-145-105-26-125-165(145)345-205(305)245(125,46-105)85-265)64-223(2,3)183(283)323-143-103-24-123-163(143)343-203(303)243(123,44-103)83-263/h103-182H,23-82H2,1-22H3
InChIKeyQAXMDMYKQSTMBC-UHFFFAOYSA-N
MW4975.07 g/mol
LogP16.69
Rot. Bonds79

About icosakis(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-henicosamethylhentetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosacarboxylate

icosakis(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-henicosamethylhentetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosacarboxylate (PubChem CID 161072329) has the molecular formula C262H266N20O80 and a molecular weight of 4975.07 g/mol. Its IUPAC name is icosakis(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-henicosamethylhentetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosacarboxylate.

Molecular Properties

Compound Nameicosakis(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-henicosamethylhentetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosacarboxylate
PubChem CID161072329
Molecular FormulaC262H266N20O80
Molecular Weight4975.07 g/mol
Exact Mass4971.74
IUPAC Nameicosakis(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-henicosamethylhentetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosacarboxylate
SMILESCCC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2
InChIInChI=1S/C262H266N20O80/c1-23-224(4,184(284)324-144-104-25-124-164(144)344-204(304)244(124,45-104)84-264)65-226(6,186(286)326-146-106-27-126-166(146)346-206(306)246(126,47-106)86-266)67-228(8,188(288)328-148-108-29-128-168(148)348-208(308)248(128,49-108)88-268)69-230(10,190(290)330-150-110-31-130-170(150)350-210(310)250(130,51-110)90-270)71-232(12,192(292)332-152-112-33-132-172(152)352-212(312)252(132,53-112)92-272)73-234(14,194(294)334-154-114-35-134-174(154)354-214(314)254(134,55-114)94-274)75-236(16,196(296)336-156-116-37-136-176(156)356-216(316)256(136,57-116)96-276)77-238(18,198(298)338-158-118-39-138-178(158)358-218(318)258(138,59-118)98-278)79-240(20,200(300)340-160-120-41-140-180(160)360-220(320)260(140,61-120)100-280)81-242(22,202(302)342-162-122-43-142-182(162)362-222(322)262(142,63-122)102-282)82-241(21,201(301)341-161-121-42-141-181(161)361-221(321)261(141,62-121)101-281)80-239(19,199(299)339-159-119-40-139-179(159)359-219(319)259(139,60-119)99-279)78-237(17,197(297)337-157-117-38-137-177(157)357-217(317)257(137,58-117)97-277)76-235(15,195(295)335-155-115-36-135-175(155)355-215(315)255(135,56-115)95-275)74-233(13,193(293)333-153-113-34-133-173(153)353-213(313)253(133,54-113)93-273)72-231(11,191(291)331-151-111-32-131-171(151)351-211(311)251(131,52-111)91-271)70-229(9,189(289)329-149-109-30-129-169(149)349-209(309)249(129,50-109)89-269)68-227(7,187(287)327-147-107-28-127-167(147)347-207(307)247(127,48-107)87-267)66-225(5,185(285)325-145-105-26-125-165(145)345-205(305)245(125,46-105)85-265)64-223(2,3)183(283)323-143-103-24-123-163(143)343-203(303)243(123,44-103)83-263/h103-182H,23-82H2,1-22H3
InChIKeyQAXMDMYKQSTMBC-UHFFFAOYSA-N
XLogP16.69
TPSA1527.80 Ų
H-Bond Donors
H-Bond Acceptors100
Rotatable Bonds79
Heavy Atoms362
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004975.07
LogP ≤ 516.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 10100

Analyze icosakis(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-henicosamethylhentetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosacarboxylate with MolForge

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Related Compounds

[(6S)-6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate
CID 163429664
(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;methane;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate
CID 158417278
(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-tert-butyl-2-fluoro-4,4-dimethylpentanoate
CID 167232165
(7-cyano-6-oxo-5-oxatricyclo[5.2.1.04,8]decan-3-yl) 2-ethyl-2-methylbutanoate
CID 123377136
4-butan-2-ylbenzene-1,2-diol;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate
CID 167709344
2-(1-hydroxy-2,2-dimethylbutoxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonitrile
CID 129309000
(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-tert-butyl-4,4-dimethylpentanoate
CID 91480973
[2-[(6-cyano-5-oxo-4-oxatricyclo[4.3.1.03,7]decan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate
CID 170089351
(6-fluoro-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate
CID 163426638
(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 4,4-dimethyl-2-propan-2-ylpentanoate
CID 123351974
[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate
CID 123593841
2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl 2-[2-[4-[2-(2,2-dimethylbutanoyloxy)propan-2-yl]cyclohexyl]propan-2-yloxymethyl]-2-methylbutanoate
CID 138698654

Frequently Asked Questions

What is the IUPAC name of icosakis(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-henicosamethylhentetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosacarboxylate?
The IUPAC name of icosakis(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-henicosamethylhentetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosacarboxylate (CID 161072329) is icosakis(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-henicosamethylhentetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosacarboxylate.
What is the SMILES notation for icosakis(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-henicosamethylhentetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosacarboxylate?
The canonical SMILES for icosakis(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-henicosamethylhentetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosacarboxylate is CCC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2)C(=O)OC1C2CC3C1OC(=O)C3(C#N)C2.
What is the InChIKey of icosakis(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-henicosamethylhentetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosacarboxylate?
The InChIKey is QAXMDMYKQSTMBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C262H266N20O80/c1-23-224(4,184(284)324-144-104-25-124-164(144)344-204(304)244(124,45-104)84-264)65-226(6,186(286)326-146-106-27-126-166(146)346-206(306)246(126,47-106)86-266)67-228(8,188(288)328-148-108-29-128-168(148)348-208(308)248(128,49-108)88-268)69-230(10,190(290)330-150-110-31-130-170(150)350-210(310)250(130,51-110)90-270)71-232(12,192(292)332-152-112-33-132-172(152)352-212(312)252(132,53-112)92-272)73-234(14,194(294)334-154-114-35-134-174(154)354-214(314)254(134,55-114)94-274)75-236(16,196(296)336-156-116-37-136-176(156)356-216(316)256(136,57-116)96-276)77-238(18,198(298)338-158-118-39-138-178(158)358-218(318)258(138,59-118)98-278)79-240(20,200(300)340-160-120-41-140-180(160)360-220(320)260(140,61-120)100-280)81-242(22,202(302)342-162-122-43-142-182(162)362-222(322)262(142,63-122)102-282)82-241(21,201(301)341-161-121-42-141-181(161)361-221(321)261(141,62-121)101-281)80-239(19,199(299)339-159-119-40-139-179(159)359-219(319)259(139,60-119)99-279)78-237(17,197(297)337-157-117-38-137-177(157)357-217(317)257(137,58-117)97-277)76-235(15,195(295)335-155-115-36-135-175(155)355-215(315)255(135,56-115)95-275)74-233(13,193(293)333-153-113-34-133-173(153)353-213(313)253(133,54-113)93-273)72-231(11,191(291)331-151-111-32-131-171(151)351-211(311)251(131,52-111)91-271)70-229(9,189(289)329-149-109-30-129-169(149)349-209(309)249(129,50-109)89-269)68-227(7,187(287)327-147-107-28-127-167(147)347-207(307)247(127,48-107)87-267)66-225(5,185(285)325-145-105-26-125-165(145)345-205(305)245(125,46-105)85-265)64-223(2,3)183(283)323-143-103-24-123-163(143)343-203(303)243(123,44-103)83-263/h103-182H,23-82H2,1-22H3.
What are the key properties of icosakis(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-henicosamethylhentetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosacarboxylate?
icosakis(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-henicosamethylhentetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosacarboxylate has a molecular weight of 4975.07 g/mol, XLogP of 16.69, 79 rotatable bonds, 0 hydrogen bond donors, and 100 hydrogen bond acceptors.
Where does this data come from?
All data for icosakis(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-henicosamethylhentetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosacarboxylate is sourced from PubChem (CID 161072329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).