ethyl 2-[[5,11,17,23-tetratert-butyl-26,28-bis[[5-(dimethylamino)naphthalen-1-yl]sulfonyloxy]-27-(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

C76H90N2O12S2 — CID 25199265

IUPACethyl 2-[[5,11,17,23-tetratert-butyl-26,28-bis[[5-(dimethylamino)naphthalen-1-yl]sulfonyloxy]-27-(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
SMILESCCOC(=O)COc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1OS(=O)(=O)c1cccc3c(N(C)C)cccc13)Cc1cc(C(C)(C)C)cc(c1OCC(=O)OCC)Cc1cc(C(C)(C)C)cc(c1OS(=O)(=O)c1cccc3c(N(C)C)cccc13)C2
InChIInChI=1S/C76H90N2O12S2/c1-19-85-67(79)45-87-69-47-33-51-41-57(75(9,10)11)43-53(71(51)89-91(81,82)65-31-23-25-59-61(65)27-21-29-63(59)77(15)16)35-49-39-56(74(6,7)8)40-50(70(49)88-46-68(80)86-20-2)36-54-44-58(76(12,13)14)42-52(34-48(69)38-55(37-47)73(3,4)5)72(54)90-92(83,84)66-32-24-26-60-62(66)28-22-30-64(60)78(17)18/h21-32,37-44H,19-20,33-36,45-46H2,1-18H3
InChIKeyGJXHLOXSRGWTAN-UHFFFAOYSA-N
MW1287.69 g/mol
LogP15.41
Rot. Bonds16

About ethyl 2-[[5,11,17,23-tetratert-butyl-26,28-bis[[5-(dimethylamino)naphthalen-1-yl]sulfonyloxy]-27-(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

ethyl 2-[[5,11,17,23-tetratert-butyl-26,28-bis[[5-(dimethylamino)naphthalen-1-yl]sulfonyloxy]-27-(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 (PubChem CID 25199265) has the molecular formula C76H90N2O12S2 and a molecular weight of 1287.69 g/mol. Its IUPAC name is ethyl 2-[[5,11,17,23-tetratert-butyl-26,28-bis[[5-(dimethylamino)naphthalen-1-yl]sulfonyloxy]-27-(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.

Molecular Properties

Compound Nameethyl 2-[[5,11,17,23-tetratert-butyl-26,28-bis[[5-(dimethylamino)naphthalen-1-yl]sulfonyloxy]-27-(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
PubChem CID25199265
Molecular FormulaC76H90N2O12S2
Molecular Weight1287.69 g/mol
Exact Mass1286.59
IUPAC Nameethyl 2-[[5,11,17,23-tetratert-butyl-26,28-bis[[5-(dimethylamino)naphthalen-1-yl]sulfonyloxy]-27-(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
SMILESCCOC(=O)COc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1OS(=O)(=O)c1cccc3c(N(C)C)cccc13)Cc1cc(C(C)(C)C)cc(c1OCC(=O)OCC)Cc1cc(C(C)(C)C)cc(c1OS(=O)(=O)c1cccc3c(N(C)C)cccc13)C2
InChIInChI=1S/C76H90N2O12S2/c1-19-85-67(79)45-87-69-47-33-51-41-57(75(9,10)11)43-53(71(51)89-91(81,82)65-31-23-25-59-61(65)27-21-29-63(59)77(15)16)35-49-39-56(74(6,7)8)40-50(70(49)88-46-68(80)86-20-2)36-54-44-58(76(12,13)14)42-52(34-48(69)38-55(37-47)73(3,4)5)72(54)90-92(83,84)66-32-24-26-60-62(66)28-22-30-64(60)78(17)18/h21-32,37-44H,19-20,33-36,45-46H2,1-18H3
InChIKeyGJXHLOXSRGWTAN-UHFFFAOYSA-N
XLogP15.41
TPSA164.28 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001287.69
LogP ≤ 515.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze ethyl 2-[[5,11,17,23-tetratert-butyl-26,28-bis[[5-(dimethylamino)naphthalen-1-yl]sulfonyloxy]-27-(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5,11,17,23-tetratert-butyl-26,28-bis[[5-(dimethylamino)naphthalen-1-yl]sulfonyloxy]-27-(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?
The IUPAC name of ethyl 2-[[5,11,17,23-tetratert-butyl-26,28-bis[[5-(dimethylamino)naphthalen-1-yl]sulfonyloxy]-27-(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 25199265) is ethyl 2-[[5,11,17,23-tetratert-butyl-26,28-bis[[5-(dimethylamino)naphthalen-1-yl]sulfonyloxy]-27-(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.
What is the SMILES notation for ethyl 2-[[5,11,17,23-tetratert-butyl-26,28-bis[[5-(dimethylamino)naphthalen-1-yl]sulfonyloxy]-27-(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?
The canonical SMILES for ethyl 2-[[5,11,17,23-tetratert-butyl-26,28-bis[[5-(dimethylamino)naphthalen-1-yl]sulfonyloxy]-27-(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 is CCOC(=O)COc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1OS(=O)(=O)c1cccc3c(N(C)C)cccc13)Cc1cc(C(C)(C)C)cc(c1OCC(=O)OCC)Cc1cc(C(C)(C)C)cc(c1OS(=O)(=O)c1cccc3c(N(C)C)cccc13)C2.
What is the InChIKey of ethyl 2-[[5,11,17,23-tetratert-butyl-26,28-bis[[5-(dimethylamino)naphthalen-1-yl]sulfonyloxy]-27-(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?
The InChIKey is GJXHLOXSRGWTAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H90N2O12S2/c1-19-85-67(79)45-87-69-47-33-51-41-57(75(9,10)11)43-53(71(51)89-91(81,82)65-31-23-25-59-61(65)27-21-29-63(59)77(15)16)35-49-39-56(74(6,7)8)40-50(70(49)88-46-68(80)86-20-2)36-54-44-58(76(12,13)14)42-52(34-48(69)38-55(37-47)73(3,4)5)72(54)90-92(83,84)66-32-24-26-60-62(66)28-22-30-64(60)78(17)18/h21-32,37-44H,19-20,33-36,45-46H2,1-18H3.
What are the key properties of ethyl 2-[[5,11,17,23-tetratert-butyl-26,28-bis[[5-(dimethylamino)naphthalen-1-yl]sulfonyloxy]-27-(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?
ethyl 2-[[5,11,17,23-tetratert-butyl-26,28-bis[[5-(dimethylamino)naphthalen-1-yl]sulfonyloxy]-27-(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 has a molecular weight of 1287.69 g/mol, XLogP of 15.41, 16 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5,11,17,23-tetratert-butyl-26,28-bis[[5-(dimethylamino)naphthalen-1-yl]sulfonyloxy]-27-(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 is sourced from PubChem (CID 25199265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).