2-[2-[[5,11,17,23-tetratert-butyl-27-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-26,28-dihydroxy-2,8,14,20-tetrathiapentacyclo[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-dodecaen-25-yl]oxy]ethyl]isoindole-1,3-dione

C60H62N2O8S4 — CID 11205456

About 2-[2-[[5,11,17,23-tetratert-butyl-27-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-26,28-dihydroxy-2,8,14,20-tetrathiapentacyclo[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-dodecaen-25-yl]oxy]ethyl]isoindole-1,3-dione

2-[2-[[5,11,17,23-tetratert-butyl-27-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-26,28-dihydroxy-2,8,14,20-tetrathiapentacyclo[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-dodecaen-25-yl]oxy]ethyl]isoindole-1,3-dione (PubChem CID 11205456) has the molecular formula C60H62N2O8S4 and a molecular weight of 1067.43 g/mol. Its IUPAC name is 2-[2-[[5,11,17,23-tetratert-butyl-27-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-26,28-dihydroxy-2,8,14,20-tetrathiapentacyclo[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-dodecaen-25-yl]oxy]ethyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[2-[[5,11,17,23-tetratert-butyl-27-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-26,28-dihydroxy-2,8,14,20-tetrathiapentacyclo[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-dodecaen-25-yl]oxy]ethyl]isoindole-1,3-dione
• PubChem CID: 11205456
• Molecular Formula: C60H62N2O8S4
• Molecular Weight: 1067.43 g/mol
• Exact Mass: 1066.34
• IUPAC Name: 2-[2-[[5,11,17,23-tetratert-butyl-27-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-26,28-dihydroxy-2,8,14,20-tetrathiapentacyclo[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-dodecaen-25-yl]oxy]ethyl]isoindole-1,3-dione
• SMILES: CC(C)(C)c1cc2c(O)c(c1)Sc1cc(C(C)(C)C)cc(c1OCCN1C(=O)c3ccccc3C1=O)Sc1cc(C(C)(C)C)cc(c1O)Sc1cc(C(C)(C)C)cc(c1OCCN1C(=O)c3ccccc3C1=O)S2
• InChI: InChI=1S/C60H62N2O8S4/c1-57(2,3)33-25-41-49(63)42(26-33)72-46-30-36(60(10,11)12)32-48(52(46)70-24-22-62-55(67)39-19-15-16-20-40(39)56(62)68)74-44-28-34(58(4,5)6)27-43(50(44)64)73-47-31-35(59(7,8)9)29-45(71-41)51(47)69-23-21-61-53(65)37-17-13-14-18-38(37)54(61)66/h13-20,25-32,63-64H,21-24H2,1-12H3
• InChIKey: DBQGJMLGOFIVML-UHFFFAOYSA-N
• XLogP: 14.56
• TPSA: 133.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1067.43
LogP ≤ 5	14.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5,11,17,23-tetratert-butyl-27-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-26,28-dihydroxy-2,8,14,20-tetrathiapentacyclo[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-dodecaen-25-yl]oxy]ethyl]isoindole-1,3-dione?

The IUPAC name of 2-[2-[[5,11,17,23-tetratert-butyl-27-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-26,28-dihydroxy-2,8,14,20-tetrathiapentacyclo[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-dodecaen-25-yl]oxy]ethyl]isoindole-1,3-dione (CID 11205456) is 2-[2-[[5,11,17,23-tetratert-butyl-27-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-26,28-dihydroxy-2,8,14,20-tetrathiapentacyclo[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-dodecaen-25-yl]oxy]ethyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[2-[[5,11,17,23-tetratert-butyl-27-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-26,28-dihydroxy-2,8,14,20-tetrathiapentacyclo[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-dodecaen-25-yl]oxy]ethyl]isoindole-1,3-dione?

The canonical SMILES for 2-[2-[[5,11,17,23-tetratert-butyl-27-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-26,28-dihydroxy-2,8,14,20-tetrathiapentacyclo[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-dodecaen-25-yl]oxy]ethyl]isoindole-1,3-dione is CC(C)(C)c1cc2c(O)c(c1)Sc1cc(C(C)(C)C)cc(c1OCCN1C(=O)c3ccccc3C1=O)Sc1cc(C(C)(C)C)cc(c1O)Sc1cc(C(C)(C)C)cc(c1OCCN1C(=O)c3ccccc3C1=O)S2.

What is the InChIKey of 2-[2-[[5,11,17,23-tetratert-butyl-27-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-26,28-dihydroxy-2,8,14,20-tetrathiapentacyclo[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-dodecaen-25-yl]oxy]ethyl]isoindole-1,3-dione?

The InChIKey is DBQGJMLGOFIVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H62N2O8S4/c1-57(2,3)33-25-41-49(63)42(26-33)72-46-30-36(60(10,11)12)32-48(52(46)70-24-22-62-55(67)39-19-15-16-20-40(39)56(62)68)74-44-28-34(58(4,5)6)27-43(50(44)64)73-47-31-35(59(7,8)9)29-45(71-41)51(47)69-23-21-61-53(65)37-17-13-14-18-38(37)54(61)66/h13-20,25-32,63-64H,21-24H2,1-12H3.

What are the key properties of 2-[2-[[5,11,17,23-tetratert-butyl-27-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-26,28-dihydroxy-2,8,14,20-tetrathiapentacyclo[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-dodecaen-25-yl]oxy]ethyl]isoindole-1,3-dione?

2-[2-[[5,11,17,23-tetratert-butyl-27-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-26,28-dihydroxy-2,8,14,20-tetrathiapentacyclo[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-dodecaen-25-yl]oxy]ethyl]isoindole-1,3-dione has a molecular weight of 1067.43 g/mol, XLogP of 14.56, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[5,11,17,23-tetratert-butyl-27-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-26,28-dihydroxy-2,8,14,20-tetrathiapentacyclo[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-dodecaen-25-yl]oxy]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 11205456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).