ethyl 2-[[3,9,15,21-tetratert-butyl-38-(2-ethoxy-2-oxoethoxy)-25,28,31,34-tetraoxahexacyclo[21.12.1.17,11.113,17.05,35.019,24]octatriaconta-1(35),2,4,7(38),8,10,13,15,17(37),19,21,23-dodecaen-37-yl]oxy]acetate

C58H78O10 — CID 102180762

IUPACethyl 2-[[3,9,15,21-tetratert-butyl-38-(2-ethoxy-2-oxoethoxy)-25,28,31,34-tetraoxahexacyclo[21.12.1.17,11.113,17.05,35.019,24]octatriaconta-1(35),2,4,7(38),8,10,13,15,17(37),19,21,23-dodecaen-37-yl]oxy]acetate
SMILESCCOC(=O)COc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1OCC(=O)OCC)Cc1cc(C(C)(C)C)cc3c1OCCOCCOCCOc1c(cc(C(C)(C)C)cc1C2)C3
InChIInChI=1S/C58H78O10/c1-15-63-49(59)35-67-53-41-24-39-29-45(55(3,4)5)27-37-23-38-28-46(56(6,7)8)30-40(52(38)66-22-20-62-18-17-61-19-21-65-51(37)39)25-42-32-48(58(12,13)14)34-44(54(42)68-36-50(60)64-16-2)26-43(53)33-47(31-41)57(9,10)11/h27-34H,15-26,35-36H2,1-14H3
InChIKeyGBKMMFVZAWDENR-UHFFFAOYSA-N
MW935.25 g/mol
LogP11.24
Rot. Bonds8

About ethyl 2-[[3,9,15,21-tetratert-butyl-38-(2-ethoxy-2-oxoethoxy)-25,28,31,34-tetraoxahexacyclo[21.12.1.17,11.113,17.05,35.019,24]octatriaconta-1(35),2,4,7(38),8,10,13,15,17(37),19,21,23-dodecaen-37-yl]oxy]acetate

ethyl 2-[[3,9,15,21-tetratert-butyl-38-(2-ethoxy-2-oxoethoxy)-25,28,31,34-tetraoxahexacyclo[21.12.1.17,11.113,17.05,35.019,24]octatriaconta-1(35),2,4,7(38),8,10,13,15,17(37),19,21,23-dodecaen-37-yl]oxy]acetate (PubChem CID 102180762) has the molecular formula C58H78O10 and a molecular weight of 935.25 g/mol. Its IUPAC name is ethyl 2-[[3,9,15,21-tetratert-butyl-38-(2-ethoxy-2-oxoethoxy)-25,28,31,34-tetraoxahexacyclo[21.12.1.17,11.113,17.05,35.019,24]octatriaconta-1(35),2,4,7(38),8,10,13,15,17(37),19,21,23-dodecaen-37-yl]oxy]acetate.

Molecular Properties

Compound Nameethyl 2-[[3,9,15,21-tetratert-butyl-38-(2-ethoxy-2-oxoethoxy)-25,28,31,34-tetraoxahexacyclo[21.12.1.17,11.113,17.05,35.019,24]octatriaconta-1(35),2,4,7(38),8,10,13,15,17(37),19,21,23-dodecaen-37-yl]oxy]acetate
PubChem CID102180762
Molecular FormulaC58H78O10
Molecular Weight935.25 g/mol
Exact Mass934.56
IUPAC Nameethyl 2-[[3,9,15,21-tetratert-butyl-38-(2-ethoxy-2-oxoethoxy)-25,28,31,34-tetraoxahexacyclo[21.12.1.17,11.113,17.05,35.019,24]octatriaconta-1(35),2,4,7(38),8,10,13,15,17(37),19,21,23-dodecaen-37-yl]oxy]acetate
SMILESCCOC(=O)COc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1OCC(=O)OCC)Cc1cc(C(C)(C)C)cc3c1OCCOCCOCCOc1c(cc(C(C)(C)C)cc1C2)C3
InChIInChI=1S/C58H78O10/c1-15-63-49(59)35-67-53-41-24-39-29-45(55(3,4)5)27-37-23-38-28-46(56(6,7)8)30-40(52(38)66-22-20-62-18-17-61-19-21-65-51(37)39)25-42-32-48(58(12,13)14)34-44(54(42)68-36-50(60)64-16-2)26-43(53)33-47(31-41)57(9,10)11/h27-34H,15-26,35-36H2,1-14H3
InChIKeyGBKMMFVZAWDENR-UHFFFAOYSA-N
XLogP11.24
TPSA107.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500935.25
LogP ≤ 511.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze ethyl 2-[[3,9,15,21-tetratert-butyl-38-(2-ethoxy-2-oxoethoxy)-25,28,31,34-tetraoxahexacyclo[21.12.1.17,11.113,17.05,35.019,24]octatriaconta-1(35),2,4,7(38),8,10,13,15,17(37),19,21,23-dodecaen-37-yl]oxy]acetate with MolForge

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Related Compounds

ethyl 2-[[3,9,15,21-tetratert-butyl-44-(2-ethoxy-2-oxoethoxy)-25,28,31,34,37,40-hexaoxahexacyclo[21.18.1.17,11.113,17.05,41.019,24]tetratetraconta-1(41),2,4,7(44),8,10,13,15,17(43),19,21,23-dodecaen-43-yl]oxy]acetate
CID 11366678
tert-butyl 2-[[19,25,31,36-tetratert-butyl-41-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-3,6,9,12,15-pentaoxahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1(32),2(29),16(21),17,19,23(41),24,26,30,34,36,38(40)-dodecaen-40-yl]oxy]acetate
CID 11686741
ethyl 2-[[5,11,17,23,29-pentatert-butyl-32,33,34,35-tetrakis(2-ethoxy-2-oxoethoxy)-31-hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15(33),16,18,21(32),22,24,27(31),28-pentadecaenyl]oxy]acetate
CID 15330424
ethyl 2-[[5,11,17,23-tetratert-butyl-27-(2-ethoxy-2-oxoethoxy)-26,28-dihydroxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetate
CID 10887342
disodium;bis(dichloropalladium);bis(ethyl 2-[[5,11,17,23-tetratert-butyl-26,27,28-tris(2-ethoxy-2-oxoethoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetate);dichloride
CID 56971189
N-(3-aminopropyl)-2-[[62-[2-(3-aminopropylamino)-2-oxoethoxy]-16,22,28,45,51,57-hexatert-butyl-3,6,9,12,32,35,38,41-octaoxanonacyclo[28.28.1.114,43.120,24.149,53.02,55.013,18.026,31.042,47]dohexaconta-1,13,15,17,20(62),21,23,26,28,30,42,44,46,49(60),50,52,55,57-octadecaen-60-yl]oxy]acetamide
CID 102454836
ethyl 2-[[5,11,17,23-tetratert-butyl-26-(2-ethoxy-2-oxoethoxy)-27,28-bis(2-oxopropoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]oxy]acetate;methane;2-[[5,11,17,23-tetratert-butyl-26,27,28-tris(carboxymethoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetic acid
CID 160592341
ethyl 2-[[11,23-ditert-butyl-27-(2-ethoxy-2-oxoethoxy)-26,28-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]acetate
CID 101128417
22,28,51,57-tetratert-butyl-3,6,9,12,15,18,32,35,38,41,44,47-dodecaoxaheptacyclo[28.28.1.120,49.02,55.019,24.026,31.048,53]hexaconta-1,19(24),20,22,26(31),27,29,48,50,52,55,57-dodecaene
CID 15424359
ethyl 2-[[26-[2-(2-acetamidoethylamino)-2-oxoethoxy]-5,11,17,23-tetratert-butyl-27,28-bis(2-ethoxy-2-oxoethoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetate
CID 10102595
22,28,34,39-tetratert-butyl-43,44-di(propan-2-yloxy)-3,6,9,12,15,18-hexaoxahexacyclo[18.15.7.126,30.137,41.02,32.019,24]tetratetraconta-1,19,21,23,26(44),27,29,32,34,37,39,41(43)-dodecaene
CID 102005391
ethyl 2-[[2-[[5,11,17,23-tetratert-butyl-27-[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethoxy]-26,28-dihydroxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetyl]amino]acetate
CID 10795905

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3,9,15,21-tetratert-butyl-38-(2-ethoxy-2-oxoethoxy)-25,28,31,34-tetraoxahexacyclo[21.12.1.17,11.113,17.05,35.019,24]octatriaconta-1(35),2,4,7(38),8,10,13,15,17(37),19,21,23-dodecaen-37-yl]oxy]acetate?
The IUPAC name of ethyl 2-[[3,9,15,21-tetratert-butyl-38-(2-ethoxy-2-oxoethoxy)-25,28,31,34-tetraoxahexacyclo[21.12.1.17,11.113,17.05,35.019,24]octatriaconta-1(35),2,4,7(38),8,10,13,15,17(37),19,21,23-dodecaen-37-yl]oxy]acetate (CID 102180762) is ethyl 2-[[3,9,15,21-tetratert-butyl-38-(2-ethoxy-2-oxoethoxy)-25,28,31,34-tetraoxahexacyclo[21.12.1.17,11.113,17.05,35.019,24]octatriaconta-1(35),2,4,7(38),8,10,13,15,17(37),19,21,23-dodecaen-37-yl]oxy]acetate.
What is the SMILES notation for ethyl 2-[[3,9,15,21-tetratert-butyl-38-(2-ethoxy-2-oxoethoxy)-25,28,31,34-tetraoxahexacyclo[21.12.1.17,11.113,17.05,35.019,24]octatriaconta-1(35),2,4,7(38),8,10,13,15,17(37),19,21,23-dodecaen-37-yl]oxy]acetate?
The canonical SMILES for ethyl 2-[[3,9,15,21-tetratert-butyl-38-(2-ethoxy-2-oxoethoxy)-25,28,31,34-tetraoxahexacyclo[21.12.1.17,11.113,17.05,35.019,24]octatriaconta-1(35),2,4,7(38),8,10,13,15,17(37),19,21,23-dodecaen-37-yl]oxy]acetate is CCOC(=O)COc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1OCC(=O)OCC)Cc1cc(C(C)(C)C)cc3c1OCCOCCOCCOc1c(cc(C(C)(C)C)cc1C2)C3.
What is the InChIKey of ethyl 2-[[3,9,15,21-tetratert-butyl-38-(2-ethoxy-2-oxoethoxy)-25,28,31,34-tetraoxahexacyclo[21.12.1.17,11.113,17.05,35.019,24]octatriaconta-1(35),2,4,7(38),8,10,13,15,17(37),19,21,23-dodecaen-37-yl]oxy]acetate?
The InChIKey is GBKMMFVZAWDENR-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H78O10/c1-15-63-49(59)35-67-53-41-24-39-29-45(55(3,4)5)27-37-23-38-28-46(56(6,7)8)30-40(52(38)66-22-20-62-18-17-61-19-21-65-51(37)39)25-42-32-48(58(12,13)14)34-44(54(42)68-36-50(60)64-16-2)26-43(53)33-47(31-41)57(9,10)11/h27-34H,15-26,35-36H2,1-14H3.
What are the key properties of ethyl 2-[[3,9,15,21-tetratert-butyl-38-(2-ethoxy-2-oxoethoxy)-25,28,31,34-tetraoxahexacyclo[21.12.1.17,11.113,17.05,35.019,24]octatriaconta-1(35),2,4,7(38),8,10,13,15,17(37),19,21,23-dodecaen-37-yl]oxy]acetate?
ethyl 2-[[3,9,15,21-tetratert-butyl-38-(2-ethoxy-2-oxoethoxy)-25,28,31,34-tetraoxahexacyclo[21.12.1.17,11.113,17.05,35.019,24]octatriaconta-1(35),2,4,7(38),8,10,13,15,17(37),19,21,23-dodecaen-37-yl]oxy]acetate has a molecular weight of 935.25 g/mol, XLogP of 11.24, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3,9,15,21-tetratert-butyl-38-(2-ethoxy-2-oxoethoxy)-25,28,31,34-tetraoxahexacyclo[21.12.1.17,11.113,17.05,35.019,24]octatriaconta-1(35),2,4,7(38),8,10,13,15,17(37),19,21,23-dodecaen-37-yl]oxy]acetate is sourced from PubChem (CID 102180762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).