ethyl 2-[[5,11,23-tritert-butyl-26,28-bis(2-ethoxy-2-oxoethoxy)-17-methyl-27-[2-[[6-[3-(2-methylpropanoylamino)propylamino]acridin-3-yl]amino]-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;propane

C78H100N4O12 — CID 90762884

IUPACethyl 2-[[5,11,23-tritert-butyl-26,28-bis(2-ethoxy-2-oxoethoxy)-17-methyl-27-[2-[[6-[3-(2-methylpropanoylamino)propylamino]acridin-3-yl]amino]-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;propane
SMILESCCC.CCOC(=O)COc1c2cc(C)cc1Cc1cc(C(C)(C)C)cc(c1OCC(=O)OCC)Cc1cc(C(C)(C)C)cc(c1OCC(=O)OCC)Cc1cc(C(C)(C)C)cc(c1OCC(=O)Nc1ccc3cc4ccc(NCCCNC(=O)C(C)C)cc4nc3c1)C2
InChIInChI=1S/C75H92N4O12.C3H8/c1-16-85-65(81)42-89-68-49-26-46(6)27-50(68)30-52-34-58(74(10,11)12)37-55(70(52)90-43-66(82)86-17-2)32-56-38-59(75(13,14)15)36-54(71(56)91-44-67(83)87-18-3)31-53-35-57(73(7,8)9)33-51(29-49)69(53)88-41-64(80)78-61-23-21-48-28-47-20-22-60(39-62(47)79-63(48)40-61)76-24-19-25-77-72(84)45(4)5;1-3-2/h20-23,26-28,33-40,45,76H,16-19,24-25,29-32,41-44H2,1-15H3,(H,77,84)(H,78,80);3H2,1-2H3
InChIKeyLIXHABIGYVLADC-UHFFFAOYSA-N
MW1285.67 g/mol
LogP15.10
Rot. Bonds22

About ethyl 2-[[5,11,23-tritert-butyl-26,28-bis(2-ethoxy-2-oxoethoxy)-17-methyl-27-[2-[[6-[3-(2-methylpropanoylamino)propylamino]acridin-3-yl]amino]-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;propane

ethyl 2-[[5,11,23-tritert-butyl-26,28-bis(2-ethoxy-2-oxoethoxy)-17-methyl-27-[2-[[6-[3-(2-methylpropanoylamino)propylamino]acridin-3-yl]amino]-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;propane (PubChem CID 90762884) has the molecular formula C78H100N4O12 and a molecular weight of 1285.67 g/mol. Its IUPAC name is ethyl 2-[[5,11,23-tritert-butyl-26,28-bis(2-ethoxy-2-oxoethoxy)-17-methyl-27-[2-[[6-[3-(2-methylpropanoylamino)propylamino]acridin-3-yl]amino]-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;propane.

Molecular Properties

Compound Nameethyl 2-[[5,11,23-tritert-butyl-26,28-bis(2-ethoxy-2-oxoethoxy)-17-methyl-27-[2-[[6-[3-(2-methylpropanoylamino)propylamino]acridin-3-yl]amino]-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;propane
PubChem CID90762884
Molecular FormulaC78H100N4O12
Molecular Weight1285.67 g/mol
Exact Mass1284.73
IUPAC Nameethyl 2-[[5,11,23-tritert-butyl-26,28-bis(2-ethoxy-2-oxoethoxy)-17-methyl-27-[2-[[6-[3-(2-methylpropanoylamino)propylamino]acridin-3-yl]amino]-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;propane
SMILESCCC.CCOC(=O)COc1c2cc(C)cc1Cc1cc(C(C)(C)C)cc(c1OCC(=O)OCC)Cc1cc(C(C)(C)C)cc(c1OCC(=O)OCC)Cc1cc(C(C)(C)C)cc(c1OCC(=O)Nc1ccc3cc4ccc(NCCCNC(=O)C(C)C)cc4nc3c1)C2
InChIInChI=1S/C75H92N4O12.C3H8/c1-16-85-65(81)42-89-68-49-26-46(6)27-50(68)30-52-34-58(74(10,11)12)37-55(70(52)90-43-66(82)86-17-2)32-56-38-59(75(13,14)15)36-54(71(56)91-44-67(83)87-18-3)31-53-35-57(73(7,8)9)33-51(29-49)69(53)88-41-64(80)78-61-23-21-48-28-47-20-22-60(39-62(47)79-63(48)40-61)76-24-19-25-77-72(84)45(4)5;1-3-2/h20-23,26-28,33-40,45,76H,16-19,24-25,29-32,41-44H2,1-15H3,(H,77,84)(H,78,80);3H2,1-2H3
InChIKeyLIXHABIGYVLADC-UHFFFAOYSA-N
XLogP15.10
TPSA198.94 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds22
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001285.67
LogP ≤ 515.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze ethyl 2-[[5,11,23-tritert-butyl-26,28-bis(2-ethoxy-2-oxoethoxy)-17-methyl-27-[2-[[6-[3-(2-methylpropanoylamino)propylamino]acridin-3-yl]amino]-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;propane with MolForge

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Related Compounds

tert-butyl 2-[[5,11,23-tritert-butyl-27-[2-[[6-(ethylamino)acridin-3-yl]amino]-2-oxoethoxy]-17-methyl-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),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetate;methane;propane
CID 159117329
tert-butyl 2-[[5,11,23-tritert-butyl-17-methyl-26,28-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-27-[2-oxo-2-[[6-[(prop-2-enoylamino)methylamino]acridin-3-yl]amino]ethoxy]-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;propane
CID 90912655
ethyl 2-[[5,11,17,23-tetratert-butyl-26,27-bis(2-ethoxy-2-oxoethoxy)-28-[2-oxo-2-(2-pyridin-2-ylethylamino)ethoxy]-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
CID 10102633
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-[[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
ethyl 2-[[5,11,17,23-tetratert-butyl-26,27-bis(2-ethoxy-2-oxoethoxy)-28-[2-oxo-2-(pyridin-2-ylmethylamino)ethoxy]-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
CID 10463801
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
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
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
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
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-[[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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5,11,23-tritert-butyl-26,28-bis(2-ethoxy-2-oxoethoxy)-17-methyl-27-[2-[[6-[3-(2-methylpropanoylamino)propylamino]acridin-3-yl]amino]-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;propane?
The IUPAC name of ethyl 2-[[5,11,23-tritert-butyl-26,28-bis(2-ethoxy-2-oxoethoxy)-17-methyl-27-[2-[[6-[3-(2-methylpropanoylamino)propylamino]acridin-3-yl]amino]-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;propane (CID 90762884) is ethyl 2-[[5,11,23-tritert-butyl-26,28-bis(2-ethoxy-2-oxoethoxy)-17-methyl-27-[2-[[6-[3-(2-methylpropanoylamino)propylamino]acridin-3-yl]amino]-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;propane.
What is the SMILES notation for ethyl 2-[[5,11,23-tritert-butyl-26,28-bis(2-ethoxy-2-oxoethoxy)-17-methyl-27-[2-[[6-[3-(2-methylpropanoylamino)propylamino]acridin-3-yl]amino]-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;propane?
The canonical SMILES for ethyl 2-[[5,11,23-tritert-butyl-26,28-bis(2-ethoxy-2-oxoethoxy)-17-methyl-27-[2-[[6-[3-(2-methylpropanoylamino)propylamino]acridin-3-yl]amino]-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;propane is CCC.CCOC(=O)COc1c2cc(C)cc1Cc1cc(C(C)(C)C)cc(c1OCC(=O)OCC)Cc1cc(C(C)(C)C)cc(c1OCC(=O)OCC)Cc1cc(C(C)(C)C)cc(c1OCC(=O)Nc1ccc3cc4ccc(NCCCNC(=O)C(C)C)cc4nc3c1)C2.
What is the InChIKey of ethyl 2-[[5,11,23-tritert-butyl-26,28-bis(2-ethoxy-2-oxoethoxy)-17-methyl-27-[2-[[6-[3-(2-methylpropanoylamino)propylamino]acridin-3-yl]amino]-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;propane?
The InChIKey is LIXHABIGYVLADC-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H92N4O12.C3H8/c1-16-85-65(81)42-89-68-49-26-46(6)27-50(68)30-52-34-58(74(10,11)12)37-55(70(52)90-43-66(82)86-17-2)32-56-38-59(75(13,14)15)36-54(71(56)91-44-67(83)87-18-3)31-53-35-57(73(7,8)9)33-51(29-49)69(53)88-41-64(80)78-61-23-21-48-28-47-20-22-60(39-62(47)79-63(48)40-61)76-24-19-25-77-72(84)45(4)5;1-3-2/h20-23,26-28,33-40,45,76H,16-19,24-25,29-32,41-44H2,1-15H3,(H,77,84)(H,78,80);3H2,1-2H3.
What are the key properties of ethyl 2-[[5,11,23-tritert-butyl-26,28-bis(2-ethoxy-2-oxoethoxy)-17-methyl-27-[2-[[6-[3-(2-methylpropanoylamino)propylamino]acridin-3-yl]amino]-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;propane?
ethyl 2-[[5,11,23-tritert-butyl-26,28-bis(2-ethoxy-2-oxoethoxy)-17-methyl-27-[2-[[6-[3-(2-methylpropanoylamino)propylamino]acridin-3-yl]amino]-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;propane has a molecular weight of 1285.67 g/mol, XLogP of 15.10, 22 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5,11,23-tritert-butyl-26,28-bis(2-ethoxy-2-oxoethoxy)-17-methyl-27-[2-[[6-[3-(2-methylpropanoylamino)propylamino]acridin-3-yl]amino]-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;propane is sourced from PubChem (CID 90762884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).