icosakis(2,3-dihydroxypropyl) 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

C142H246O80 — CID 167427928

IUPACicosakis(2,3-dihydroxypropyl) 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)OCC(O)CO)C(=O)OCC(O)CO)C(=O)OCC(O)CO)C(=O)OCC(O)CO)C(=O)OCC(O)CO)C(=O)OCC(O)CO)C(=O)OCC(O)CO)C(=O)OCC(O)CO)C(=O)OCC(O)CO)C(=O)OCC(O)CO)C(=O)OCC(O)CO)C(=O)OCC(O)CO)C(=O)OCC(O)CO)C(=O)OCC(O)CO)C(=O)OCC(O)CO)C(=O)OCC(O)CO)C(=O)OCC(O)CO)C(=O)OCC(O)CO)C(=O)OCC(O)CO)C(=O)OCC(O)CO
InChIInChI=1S/C142H246O80/c1-23-124(4,104(184)204-45-84(164)25-144)65-126(6,106(186)206-47-86(166)27-146)67-128(8,108(188)208-49-88(168)29-148)69-130(10,110(190)210-51-90(170)31-150)71-132(12,112(192)212-53-92(172)33-152)73-134(14,114(194)214-55-94(174)35-154)75-136(16,116(196)216-57-96(176)37-156)77-138(18,118(198)218-59-98(178)39-158)79-140(20,120(200)220-61-100(180)41-160)81-142(22,122(202)222-63-102(182)43-162)82-141(21,121(201)221-62-101(181)42-161)80-139(19,119(199)219-60-99(179)40-159)78-137(17,117(197)217-58-97(177)38-157)76-135(15,115(195)215-56-95(175)36-155)74-133(13,113(193)213-54-93(173)34-153)72-131(11,111(191)211-52-91(171)32-151)70-129(9,109(189)209-50-89(169)30-149)68-127(7,107(187)207-48-87(167)28-147)66-125(5,105(185)205-46-85(165)26-145)64-123(2,3)103(183)203-44-83(163)24-143/h83-102,143-182H,23-82H2,1-22H3
InChIKeyCKRBAUSDOXFVRJ-UHFFFAOYSA-N
MW3233.45 g/mol
LogP-13.12
Rot. Bonds119

About icosakis(2,3-dihydroxypropyl) 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(2,3-dihydroxypropyl) 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 167427928) has the molecular formula C142H246O80 and a molecular weight of 3233.45 g/mol. Its IUPAC name is icosakis(2,3-dihydroxypropyl) 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(2,3-dihydroxypropyl) 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 CID167427928
Molecular FormulaC142H246O80
Molecular Weight3233.45 g/mol
Exact Mass3231.52
IUPAC Nameicosakis(2,3-dihydroxypropyl) 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)OCC(O)CO)C(=O)OCC(O)CO)C(=O)OCC(O)CO)C(=O)OCC(O)CO)C(=O)OCC(O)CO)C(=O)OCC(O)CO)C(=O)OCC(O)CO)C(=O)OCC(O)CO)C(=O)OCC(O)CO)C(=O)OCC(O)CO)C(=O)OCC(O)CO)C(=O)OCC(O)CO)C(=O)OCC(O)CO)C(=O)OCC(O)CO)C(=O)OCC(O)CO)C(=O)OCC(O)CO)C(=O)OCC(O)CO)C(=O)OCC(O)CO)C(=O)OCC(O)CO)C(=O)OCC(O)CO
InChIInChI=1S/C142H246O80/c1-23-124(4,104(184)204-45-84(164)25-144)65-126(6,106(186)206-47-86(166)27-146)67-128(8,108(188)208-49-88(168)29-148)69-130(10,110(190)210-51-90(170)31-150)71-132(12,112(192)212-53-92(172)33-152)73-134(14,114(194)214-55-94(174)35-154)75-136(16,116(196)216-57-96(176)37-156)77-138(18,118(198)218-59-98(178)39-158)79-140(20,120(200)220-61-100(180)41-160)81-142(22,122(202)222-63-102(182)43-162)82-141(21,121(201)221-62-101(181)42-161)80-139(19,119(199)219-60-99(179)40-159)78-137(17,117(197)217-58-97(177)38-157)76-135(15,115(195)215-56-95(175)36-155)74-133(13,113(193)213-54-93(173)34-153)72-131(11,111(191)211-52-91(171)32-151)70-129(9,109(189)209-50-89(169)30-149)68-127(7,107(187)207-48-87(167)28-147)66-125(5,105(185)205-46-85(165)26-145)64-123(2,3)103(183)203-44-83(163)24-143/h83-102,143-182H,23-82H2,1-22H3
InChIKeyCKRBAUSDOXFVRJ-UHFFFAOYSA-N
XLogP-13.12
TPSA1335.20 Ų
H-Bond Donors40
H-Bond Acceptors80
Rotatable Bonds119
Heavy Atoms222
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003233.45
LogP ≤ 5-13.12
H-Bond Donors ≤ 540
H-Bond Acceptors ≤ 1080

Computed Properties (RDKit)

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

Analyze icosakis(2,3-dihydroxypropyl) 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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Frequently Asked Questions

What is the IUPAC name of icosakis(2,3-dihydroxypropyl) 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(2,3-dihydroxypropyl) 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 167427928) is icosakis(2,3-dihydroxypropyl) 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(2,3-dihydroxypropyl) 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(2,3-dihydroxypropyl) 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)OCC(O)CO)C(=O)OCC(O)CO)C(=O)OCC(O)CO)C(=O)OCC(O)CO)C(=O)OCC(O)CO)C(=O)OCC(O)CO)C(=O)OCC(O)CO)C(=O)OCC(O)CO)C(=O)OCC(O)CO)C(=O)OCC(O)CO)C(=O)OCC(O)CO)C(=O)OCC(O)CO)C(=O)OCC(O)CO)C(=O)OCC(O)CO)C(=O)OCC(O)CO)C(=O)OCC(O)CO)C(=O)OCC(O)CO)C(=O)OCC(O)CO)C(=O)OCC(O)CO)C(=O)OCC(O)CO.
What is the InChIKey of icosakis(2,3-dihydroxypropyl) 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 CKRBAUSDOXFVRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C142H246O80/c1-23-124(4,104(184)204-45-84(164)25-144)65-126(6,106(186)206-47-86(166)27-146)67-128(8,108(188)208-49-88(168)29-148)69-130(10,110(190)210-51-90(170)31-150)71-132(12,112(192)212-53-92(172)33-152)73-134(14,114(194)214-55-94(174)35-154)75-136(16,116(196)216-57-96(176)37-156)77-138(18,118(198)218-59-98(178)39-158)79-140(20,120(200)220-61-100(180)41-160)81-142(22,122(202)222-63-102(182)43-162)82-141(21,121(201)221-62-101(181)42-161)80-139(19,119(199)219-60-99(179)40-159)78-137(17,117(197)217-58-97(177)38-157)76-135(15,115(195)215-56-95(175)36-155)74-133(13,113(193)213-54-93(173)34-153)72-131(11,111(191)211-52-91(171)32-151)70-129(9,109(189)209-50-89(169)30-149)68-127(7,107(187)207-48-87(167)28-147)66-125(5,105(185)205-46-85(165)26-145)64-123(2,3)103(183)203-44-83(163)24-143/h83-102,143-182H,23-82H2,1-22H3.
What are the key properties of icosakis(2,3-dihydroxypropyl) 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(2,3-dihydroxypropyl) 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 3233.45 g/mol, XLogP of -13.12, 119 rotatable bonds, 40 hydrogen bond donors, and 80 hydrogen bond acceptors.
Where does this data come from?
All data for icosakis(2,3-dihydroxypropyl) 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 167427928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).