ethyl 2-[[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(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]acetate

C60H58N2O12S2 — CID 25199511

IUPACethyl 2-[[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(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]acetate
SMILESCCOC(=O)COc1c2cccc1Cc1cccc(c1OS(=O)(=O)c1cccc3c(N(C)C)cccc13)Cc1cccc(c1OCC(=O)OCC)Cc1cccc(c1OS(=O)(=O)c1cccc3c(N(C)C)cccc13)C2
InChIInChI=1S/C60H58N2O12S2/c1-7-69-55(63)37-71-57-39-17-9-18-40(57)34-44-22-12-24-46(60(44)74-76(67,68)54-32-16-26-48-50(54)28-14-30-52(48)62(5)6)36-42-20-10-19-41(58(42)72-38-56(64)70-8-2)35-45-23-11-21-43(33-39)59(45)73-75(65,66)53-31-15-25-47-49(53)27-13-29-51(47)61(3)4/h9-32H,7-8,33-38H2,1-6H3
InChIKeyOIKGUZQUDZYOBZ-UHFFFAOYSA-N
MW1063.26 g/mol
LogP10.22
Rot. Bonds16

About ethyl 2-[[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(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]acetate

ethyl 2-[[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(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]acetate (PubChem CID 25199511) has the molecular formula C60H58N2O12S2 and a molecular weight of 1063.26 g/mol. Its IUPAC name is ethyl 2-[[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(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]acetate.

Molecular Properties

Compound Nameethyl 2-[[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(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]acetate
PubChem CID25199511
Molecular FormulaC60H58N2O12S2
Molecular Weight1063.26 g/mol
Exact Mass1062.34
IUPAC Nameethyl 2-[[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(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]acetate
SMILESCCOC(=O)COc1c2cccc1Cc1cccc(c1OS(=O)(=O)c1cccc3c(N(C)C)cccc13)Cc1cccc(c1OCC(=O)OCC)Cc1cccc(c1OS(=O)(=O)c1cccc3c(N(C)C)cccc13)C2
InChIInChI=1S/C60H58N2O12S2/c1-7-69-55(63)37-71-57-39-17-9-18-40(57)34-44-22-12-24-46(60(44)74-76(67,68)54-32-16-26-48-50(54)28-14-30-52(48)62(5)6)36-42-20-10-19-41(58(42)72-38-56(64)70-8-2)35-45-23-11-21-43(33-39)59(45)73-75(65,66)53-31-15-25-47-49(53)27-13-29-51(47)61(3)4/h9-32H,7-8,33-38H2,1-6H3
InChIKeyOIKGUZQUDZYOBZ-UHFFFAOYSA-N
XLogP10.22
TPSA164.28 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001063.26
LogP ≤ 510.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze ethyl 2-[[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(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[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(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]acetate?
The IUPAC name of ethyl 2-[[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(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]acetate (CID 25199511) is ethyl 2-[[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(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]acetate.
What is the SMILES notation for ethyl 2-[[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(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]acetate?
The canonical SMILES for ethyl 2-[[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(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]acetate is CCOC(=O)COc1c2cccc1Cc1cccc(c1OS(=O)(=O)c1cccc3c(N(C)C)cccc13)Cc1cccc(c1OCC(=O)OCC)Cc1cccc(c1OS(=O)(=O)c1cccc3c(N(C)C)cccc13)C2.
What is the InChIKey of ethyl 2-[[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(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]acetate?
The InChIKey is OIKGUZQUDZYOBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H58N2O12S2/c1-7-69-55(63)37-71-57-39-17-9-18-40(57)34-44-22-12-24-46(60(44)74-76(67,68)54-32-16-26-48-50(54)28-14-30-52(48)62(5)6)36-42-20-10-19-41(58(42)72-38-56(64)70-8-2)35-45-23-11-21-43(33-39)59(45)73-75(65,66)53-31-15-25-47-49(53)27-13-29-51(47)61(3)4/h9-32H,7-8,33-38H2,1-6H3.
What are the key properties of ethyl 2-[[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(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]acetate?
ethyl 2-[[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(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]acetate has a molecular weight of 1063.26 g/mol, XLogP of 10.22, 16 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[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(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]acetate is sourced from PubChem (CID 25199511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).