2-[2-[[11,23-ditert-butyl-27-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-26,28-dihydroxy-5,17-dinitro-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]ethyl]isoindole-1,3-dione

C56H52N4O12 — CID 11389023

About 2-[2-[[11,23-ditert-butyl-27-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-26,28-dihydroxy-5,17-dinitro-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]ethyl]isoindole-1,3-dione

2-[2-[[11,23-ditert-butyl-27-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-26,28-dihydroxy-5,17-dinitro-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]ethyl]isoindole-1,3-dione (PubChem CID 11389023) has the molecular formula C56H52N4O12 and a molecular weight of 973.05 g/mol. Its IUPAC name is 2-[2-[[11,23-ditert-butyl-27-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-26,28-dihydroxy-5,17-dinitro-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]ethyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[2-[[11,23-ditert-butyl-27-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-26,28-dihydroxy-5,17-dinitro-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]ethyl]isoindole-1,3-dione
• PubChem CID: 11389023
• Molecular Formula: C56H52N4O12
• Molecular Weight: 973.05 g/mol
• Exact Mass: 972.36
• IUPAC Name: 2-[2-[[11,23-ditert-butyl-27-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-26,28-dihydroxy-5,17-dinitro-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]ethyl]isoindole-1,3-dione
• SMILES: CC(C)(C)c1cc2c(OCCN3C(=O)c4ccccc4C3=O)c(c1)Cc1cc([N+](=O)[O-])cc(c1O)Cc1cc(C(C)(C)C)cc(c1OCCN1C(=O)c3ccccc3C1=O)Cc1cc([N+](=O)[O-])cc(c1O)C2
• InChI: InChI=1S/C56H52N4O12/c1-55(2,3)39-23-35-19-31-27-41(59(67)68)29-33(47(31)61)21-37-25-40(56(4,5)6)26-38(50(37)72-18-16-58-53(65)45-13-9-10-14-46(45)54(58)66)22-34-30-42(60(69)70)28-32(48(34)62)20-36(24-39)49(35)71-17-15-57-51(63)43-11-7-8-12-44(43)52(57)64/h7-14,23-30,61-62H,15-22H2,1-6H3
• InChIKey: GFLZXZJQWDTTCT-UHFFFAOYSA-N
• XLogP: 9.54
• TPSA: 219.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	973.05
LogP ≤ 5	9.54
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[11,23-ditert-butyl-27-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-26,28-dihydroxy-5,17-dinitro-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]ethyl]isoindole-1,3-dione?

The IUPAC name of 2-[2-[[11,23-ditert-butyl-27-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-26,28-dihydroxy-5,17-dinitro-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]ethyl]isoindole-1,3-dione (CID 11389023) is 2-[2-[[11,23-ditert-butyl-27-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-26,28-dihydroxy-5,17-dinitro-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]ethyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[2-[[11,23-ditert-butyl-27-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-26,28-dihydroxy-5,17-dinitro-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]ethyl]isoindole-1,3-dione?

The canonical SMILES for 2-[2-[[11,23-ditert-butyl-27-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-26,28-dihydroxy-5,17-dinitro-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]ethyl]isoindole-1,3-dione is CC(C)(C)c1cc2c(OCCN3C(=O)c4ccccc4C3=O)c(c1)Cc1cc([N+](=O)[O-])cc(c1O)Cc1cc(C(C)(C)C)cc(c1OCCN1C(=O)c3ccccc3C1=O)Cc1cc([N+](=O)[O-])cc(c1O)C2.

What is the InChIKey of 2-[2-[[11,23-ditert-butyl-27-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-26,28-dihydroxy-5,17-dinitro-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]ethyl]isoindole-1,3-dione?

The InChIKey is GFLZXZJQWDTTCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H52N4O12/c1-55(2,3)39-23-35-19-31-27-41(59(67)68)29-33(47(31)61)21-37-25-40(56(4,5)6)26-38(50(37)72-18-16-58-53(65)45-13-9-10-14-46(45)54(58)66)22-34-30-42(60(69)70)28-32(48(34)62)20-36(24-39)49(35)71-17-15-57-51(63)43-11-7-8-12-44(43)52(57)64/h7-14,23-30,61-62H,15-22H2,1-6H3.

What are the key properties of 2-[2-[[11,23-ditert-butyl-27-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-26,28-dihydroxy-5,17-dinitro-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]ethyl]isoindole-1,3-dione?

2-[2-[[11,23-ditert-butyl-27-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-26,28-dihydroxy-5,17-dinitro-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]ethyl]isoindole-1,3-dione has a molecular weight of 973.05 g/mol, XLogP of 9.54, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[11,23-ditert-butyl-27-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-26,28-dihydroxy-5,17-dinitro-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]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 11389023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).