ethyl 2-[[27-(2-ethoxy-2-oxoethoxy)-26,28-dihydroxy-5,17-dinitro-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

C36H34N2O12 — CID 5252540

About ethyl 2-[[27-(2-ethoxy-2-oxoethoxy)-26,28-dihydroxy-5,17-dinitro-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

ethyl 2-[[27-(2-ethoxy-2-oxoethoxy)-26,28-dihydroxy-5,17-dinitro-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 (PubChem CID 5252540) has the molecular formula C36H34N2O12 and a molecular weight of 686.67 g/mol. Its IUPAC name is ethyl 2-[[27-(2-ethoxy-2-oxoethoxy)-26,28-dihydroxy-5,17-dinitro-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.

Molecular Properties

• Compound Name: ethyl 2-[[27-(2-ethoxy-2-oxoethoxy)-26,28-dihydroxy-5,17-dinitro-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
• PubChem CID: 5252540
• Molecular Formula: C36H34N2O12
• Molecular Weight: 686.67 g/mol
• Exact Mass: 686.21
• IUPAC Name: ethyl 2-[[27-(2-ethoxy-2-oxoethoxy)-26,28-dihydroxy-5,17-dinitro-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
• SMILES: CCOC(=O)COc1c2cccc1Cc1cc([N+](=O)[O-])cc(c1O)Cc1cccc(c1OCC(=O)OCC)Cc1cc([N+](=O)[O-])cc(c1O)C2
• InChI: InChI=1S/C36H34N2O12/c1-3-47-31(39)19-49-35-21-7-5-8-22(35)12-26-16-30(38(45)46)18-28(34(26)42)14-24-10-6-9-23(36(24)50-20-32(40)48-4-2)13-27-17-29(37(43)44)15-25(11-21)33(27)41/h5-10,15-18,41-42H,3-4,11-14,19-20H2,1-2H3
• InChIKey: JLPVJZDFBUOZJY-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 197.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	686.67
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[27-(2-ethoxy-2-oxoethoxy)-26,28-dihydroxy-5,17-dinitro-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?

The IUPAC name of ethyl 2-[[27-(2-ethoxy-2-oxoethoxy)-26,28-dihydroxy-5,17-dinitro-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 5252540) is ethyl 2-[[27-(2-ethoxy-2-oxoethoxy)-26,28-dihydroxy-5,17-dinitro-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.

What is the SMILES notation for ethyl 2-[[27-(2-ethoxy-2-oxoethoxy)-26,28-dihydroxy-5,17-dinitro-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?

The canonical SMILES for ethyl 2-[[27-(2-ethoxy-2-oxoethoxy)-26,28-dihydroxy-5,17-dinitro-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 is CCOC(=O)COc1c2cccc1Cc1cc([N+](=O)[O-])cc(c1O)Cc1cccc(c1OCC(=O)OCC)Cc1cc([N+](=O)[O-])cc(c1O)C2.

What is the InChIKey of ethyl 2-[[27-(2-ethoxy-2-oxoethoxy)-26,28-dihydroxy-5,17-dinitro-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?

The InChIKey is JLPVJZDFBUOZJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34N2O12/c1-3-47-31(39)19-49-35-21-7-5-8-22(35)12-26-16-30(38(45)46)18-28(34(26)42)14-24-10-6-9-23(36(24)50-20-32(40)48-4-2)13-27-17-29(37(43)44)15-25(11-21)33(27)41/h5-10,15-18,41-42H,3-4,11-14,19-20H2,1-2H3.

What are the key properties of ethyl 2-[[27-(2-ethoxy-2-oxoethoxy)-26,28-dihydroxy-5,17-dinitro-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?

ethyl 2-[[27-(2-ethoxy-2-oxoethoxy)-26,28-dihydroxy-5,17-dinitro-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 has a molecular weight of 686.67 g/mol, XLogP of 5.47, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[27-(2-ethoxy-2-oxoethoxy)-26,28-dihydroxy-5,17-dinitro-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 is sourced from PubChem (CID 5252540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).