[2,8,20-tris-decyl-6,10,12,16,18,22,24-heptakis(2,2-dimethylpropanoyloxy)-14-[10-[2-(4-methoxybutylperoxy)ethylsulfanyl]decyl]-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl] 2,2-dimethylpropanoate

C115H182O19S — CID 102155397

IUPAC[2,8,20-tris-decyl-6,10,12,16,18,22,24-heptakis(2,2-dimethylpropanoyloxy)-14-[10-[2-(4-methoxybutylperoxy)ethylsulfanyl]decyl]-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl] 2,2-dimethylpropanoate
SMILESCCCCCCCCCCC1c2cc(c(OC(=O)C(C)(C)C)cc2OC(=O)C(C)(C)C)C(CCCCCCCCCC)c2cc(c(OC(=O)C(C)(C)C)cc2OC(=O)C(C)(C)C)C(CCCCCCCCCCSCCOOCCCCOC)c2cc(c(OC(=O)C(C)(C)C)cc2OC(=O)C(C)(C)C)C(CCCCCCCCCC)c2cc1c(OC(=O)C(C)(C)C)cc2OC(=O)C(C)(C)C
InChIInChI=1S/C115H182O19S/c1-29-32-35-38-41-46-51-56-63-80-84-72-86(94(129-102(118)110(10,11)12)76-92(84)127-100(116)108(4,5)6)81(64-57-52-47-42-39-36-33-30-2)88-74-90(98(133-106(122)114(22,23)24)78-96(88)131-104(120)112(16,17)18)83(66-59-54-49-44-45-50-55-62-70-135-71-69-126-125-68-61-60-67-124-28)91-75-89(97(132-105(121)113(19,20)21)79-99(91)134-107(123)115(25,26)27)82(65-58-53-48-43-40-37-34-31-3)87-73-85(80)93(128-101(117)109(7,8)9)77-95(87)130-103(119)111(13,14)15/h72-83H,29-71H2,1-28H3
InChIKeyIFVLJTWFNPIXKF-UHFFFAOYSA-N
MW1900.77 g/mol
LogP31.35
Rot. Bonds55

About [2,8,20-tris-decyl-6,10,12,16,18,22,24-heptakis(2,2-dimethylpropanoyloxy)-14-[10-[2-(4-methoxybutylperoxy)ethylsulfanyl]decyl]-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl] 2,2-dimethylpropanoate

[2,8,20-tris-decyl-6,10,12,16,18,22,24-heptakis(2,2-dimethylpropanoyloxy)-14-[10-[2-(4-methoxybutylperoxy)ethylsulfanyl]decyl]-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl] 2,2-dimethylpropanoate (PubChem CID 102155397) has the molecular formula C115H182O19S and a molecular weight of 1900.77 g/mol. Its IUPAC name is [2,8,20-tris-decyl-6,10,12,16,18,22,24-heptakis(2,2-dimethylpropanoyloxy)-14-[10-[2-(4-methoxybutylperoxy)ethylsulfanyl]decyl]-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2,8,20-tris-decyl-6,10,12,16,18,22,24-heptakis(2,2-dimethylpropanoyloxy)-14-[10-[2-(4-methoxybutylperoxy)ethylsulfanyl]decyl]-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl] 2,2-dimethylpropanoate
PubChem CID102155397
Molecular FormulaC115H182O19S
Molecular Weight1900.77 g/mol
Exact Mass1899.30
IUPAC Name[2,8,20-tris-decyl-6,10,12,16,18,22,24-heptakis(2,2-dimethylpropanoyloxy)-14-[10-[2-(4-methoxybutylperoxy)ethylsulfanyl]decyl]-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl] 2,2-dimethylpropanoate
SMILESCCCCCCCCCCC1c2cc(c(OC(=O)C(C)(C)C)cc2OC(=O)C(C)(C)C)C(CCCCCCCCCC)c2cc(c(OC(=O)C(C)(C)C)cc2OC(=O)C(C)(C)C)C(CCCCCCCCCCSCCOOCCCCOC)c2cc(c(OC(=O)C(C)(C)C)cc2OC(=O)C(C)(C)C)C(CCCCCCCCCC)c2cc1c(OC(=O)C(C)(C)C)cc2OC(=O)C(C)(C)C
InChIInChI=1S/C115H182O19S/c1-29-32-35-38-41-46-51-56-63-80-84-72-86(94(129-102(118)110(10,11)12)76-92(84)127-100(116)108(4,5)6)81(64-57-52-47-42-39-36-33-30-2)88-74-90(98(133-106(122)114(22,23)24)78-96(88)131-104(120)112(16,17)18)83(66-59-54-49-44-45-50-55-62-70-135-71-69-126-125-68-61-60-67-124-28)91-75-89(97(132-105(121)113(19,20)21)79-99(91)134-107(123)115(25,26)27)82(65-58-53-48-43-40-37-34-31-3)87-73-85(80)93(128-101(117)109(7,8)9)77-95(87)130-103(119)111(13,14)15/h72-83H,29-71H2,1-28H3
InChIKeyIFVLJTWFNPIXKF-UHFFFAOYSA-N
XLogP31.35
TPSA238.09 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds55
Heavy Atoms135
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001900.77
LogP ≤ 531.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [2,8,20-tris-decyl-6,10,12,16,18,22,24-heptakis(2,2-dimethylpropanoyloxy)-14-[10-[2-(4-methoxybutylperoxy)ethylsulfanyl]decyl]-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl] 2,2-dimethylpropanoate with MolForge

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Related Compounds

2-[[6,10,12,16,18,22,24-heptakis(carboxymethoxy)-2,8,14,20-tetraoctyl-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]acetic acid
CID 102099370
[(2R,8R,14R,20R)-10,16,22-tris[(2-chloroacetyl)oxy]-6,12,18,24-tetramethoxy-2,8,14,20-tetrapentyl-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9,11,13(27),15,17,19(26),21,23-dodecaenyl] 2-chloroacetate
CID 139082284
25,29,33,37-tetrakis(11-decylsulfanylundecyl)-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene
CID 101112612
N,N-diethyl-2-[[6,10,12,16,18,22,24-heptakis[2-(diethylamino)-2-oxoethoxy]-2,8,14,20-tetra(undecyl)-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]acetamide
CID 15266428
2-hexadecylsulfanylethoxy dihydrogen phosphate
CID 87744656
tert-butyl N-[6-[[2-[[6,10,12,16,18,22,24-heptakis[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-2-oxoethoxy]-2,8,14,20-tetra(undecyl)-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]acetyl]amino]hexyl]carbamate
CID 177437879
(2R,8S,14S,20R)-6,12,18,24-tetrakis[(2S)-2-methylbutoxy]-2,8,14,20-tetra(undecyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9(27),10,12,15(26),16,18,21(25),22-dodecaene-4,10,16,22-tetrol
CID 11829307
2-(12-hexylsulfanyldodecoxy)benzoic acid
CID 139706112
2-octylsulfanylethyl 3,5-ditert-butyl-2-hydroxybenzoate
CID 54464585
heptadecyl 2,2-dimethylpropanoate
CID 568514
2-octylsulfanylethyl 2-tert-butyl-3,3-dimethylbutanoate
CID 174606335
[2-(2,2-dimethylpropanoyloxy)phenyl] undecanoate
CID 90024650

Frequently Asked Questions

What is the IUPAC name of [2,8,20-tris-decyl-6,10,12,16,18,22,24-heptakis(2,2-dimethylpropanoyloxy)-14-[10-[2-(4-methoxybutylperoxy)ethylsulfanyl]decyl]-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl] 2,2-dimethylpropanoate?
The IUPAC name of [2,8,20-tris-decyl-6,10,12,16,18,22,24-heptakis(2,2-dimethylpropanoyloxy)-14-[10-[2-(4-methoxybutylperoxy)ethylsulfanyl]decyl]-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl] 2,2-dimethylpropanoate (CID 102155397) is [2,8,20-tris-decyl-6,10,12,16,18,22,24-heptakis(2,2-dimethylpropanoyloxy)-14-[10-[2-(4-methoxybutylperoxy)ethylsulfanyl]decyl]-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [2,8,20-tris-decyl-6,10,12,16,18,22,24-heptakis(2,2-dimethylpropanoyloxy)-14-[10-[2-(4-methoxybutylperoxy)ethylsulfanyl]decyl]-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [2,8,20-tris-decyl-6,10,12,16,18,22,24-heptakis(2,2-dimethylpropanoyloxy)-14-[10-[2-(4-methoxybutylperoxy)ethylsulfanyl]decyl]-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl] 2,2-dimethylpropanoate is CCCCCCCCCCC1c2cc(c(OC(=O)C(C)(C)C)cc2OC(=O)C(C)(C)C)C(CCCCCCCCCC)c2cc(c(OC(=O)C(C)(C)C)cc2OC(=O)C(C)(C)C)C(CCCCCCCCCCSCCOOCCCCOC)c2cc(c(OC(=O)C(C)(C)C)cc2OC(=O)C(C)(C)C)C(CCCCCCCCCC)c2cc1c(OC(=O)C(C)(C)C)cc2OC(=O)C(C)(C)C.
What is the InChIKey of [2,8,20-tris-decyl-6,10,12,16,18,22,24-heptakis(2,2-dimethylpropanoyloxy)-14-[10-[2-(4-methoxybutylperoxy)ethylsulfanyl]decyl]-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl] 2,2-dimethylpropanoate?
The InChIKey is IFVLJTWFNPIXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C115H182O19S/c1-29-32-35-38-41-46-51-56-63-80-84-72-86(94(129-102(118)110(10,11)12)76-92(84)127-100(116)108(4,5)6)81(64-57-52-47-42-39-36-33-30-2)88-74-90(98(133-106(122)114(22,23)24)78-96(88)131-104(120)112(16,17)18)83(66-59-54-49-44-45-50-55-62-70-135-71-69-126-125-68-61-60-67-124-28)91-75-89(97(132-105(121)113(19,20)21)79-99(91)134-107(123)115(25,26)27)82(65-58-53-48-43-40-37-34-31-3)87-73-85(80)93(128-101(117)109(7,8)9)77-95(87)130-103(119)111(13,14)15/h72-83H,29-71H2,1-28H3.
What are the key properties of [2,8,20-tris-decyl-6,10,12,16,18,22,24-heptakis(2,2-dimethylpropanoyloxy)-14-[10-[2-(4-methoxybutylperoxy)ethylsulfanyl]decyl]-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl] 2,2-dimethylpropanoate?
[2,8,20-tris-decyl-6,10,12,16,18,22,24-heptakis(2,2-dimethylpropanoyloxy)-14-[10-[2-(4-methoxybutylperoxy)ethylsulfanyl]decyl]-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl] 2,2-dimethylpropanoate has a molecular weight of 1900.77 g/mol, XLogP of 31.35, 55 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [2,8,20-tris-decyl-6,10,12,16,18,22,24-heptakis(2,2-dimethylpropanoyloxy)-14-[10-[2-(4-methoxybutylperoxy)ethylsulfanyl]decyl]-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 102155397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).