2-[2-[[5,11,17,23-tetratert-butyl-27-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-26,28-dihydroxy-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

C64H70N2O8 — CID 11457391

IUPAC2-[2-[[5,11,17,23-tetratert-butyl-27-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-26,28-dihydroxy-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
SMILESCC(C)(C)c1cc2c(O)c(c1)Cc1cc(C(C)(C)C)cc(c1OCCN1C(=O)c3ccccc3C1=O)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1OCCN1C(=O)c3ccccc3C1=O)C2
InChIInChI=1S/C64H70N2O8/c1-61(2,3)45-29-37-25-41-33-47(63(7,8)9)35-43(55(41)73-23-21-65-57(69)49-17-13-14-18-50(49)58(65)70)27-39-31-46(62(4,5)6)32-40(54(39)68)28-44-36-48(64(10,11)12)34-42(26-38(30-45)53(37)67)56(44)74-24-22-66-59(71)51-19-15-16-20-52(51)60(66)72/h13-20,29-36,67-68H,21-28H2,1-12H3
InChIKeyWSIFKNXFTWLSOV-UHFFFAOYSA-N
MW995.27 g/mol
LogP12.31
Rot. Bonds8

About 2-[2-[[5,11,17,23-tetratert-butyl-27-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-26,28-dihydroxy-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-[[5,11,17,23-tetratert-butyl-27-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-26,28-dihydroxy-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 11457391) has the molecular formula C64H70N2O8 and a molecular weight of 995.27 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-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 Name2-[2-[[5,11,17,23-tetratert-butyl-27-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-26,28-dihydroxy-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 CID11457391
Molecular FormulaC64H70N2O8
Molecular Weight995.27 g/mol
Exact Mass994.51
IUPAC Name2-[2-[[5,11,17,23-tetratert-butyl-27-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-26,28-dihydroxy-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
SMILESCC(C)(C)c1cc2c(O)c(c1)Cc1cc(C(C)(C)C)cc(c1OCCN1C(=O)c3ccccc3C1=O)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1OCCN1C(=O)c3ccccc3C1=O)C2
InChIInChI=1S/C64H70N2O8/c1-61(2,3)45-29-37-25-41-33-47(63(7,8)9)35-43(55(41)73-23-21-65-57(69)49-17-13-14-18-50(49)58(65)70)27-39-31-46(62(4,5)6)32-40(54(39)68)28-44-36-48(64(10,11)12)34-42(26-38(30-45)53(37)67)56(44)74-24-22-66-59(71)51-19-15-16-20-52(51)60(66)72/h13-20,29-36,67-68H,21-28H2,1-12H3
InChIKeyWSIFKNXFTWLSOV-UHFFFAOYSA-N
XLogP12.31
TPSA133.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500995.27
LogP ≤ 512.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[2-[[5,11,17,23-tetratert-butyl-27-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-26,28-dihydroxy-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 with MolForge

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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-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-[[5,11,17,23-tetratert-butyl-27-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-26,28-dihydroxy-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 11457391) is 2-[2-[[5,11,17,23-tetratert-butyl-27-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-26,28-dihydroxy-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-[[5,11,17,23-tetratert-butyl-27-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-26,28-dihydroxy-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-[[5,11,17,23-tetratert-butyl-27-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-26,28-dihydroxy-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(O)c(c1)Cc1cc(C(C)(C)C)cc(c1OCCN1C(=O)c3ccccc3C1=O)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1OCCN1C(=O)c3ccccc3C1=O)C2.
What is the InChIKey of 2-[2-[[5,11,17,23-tetratert-butyl-27-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-26,28-dihydroxy-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 WSIFKNXFTWLSOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H70N2O8/c1-61(2,3)45-29-37-25-41-33-47(63(7,8)9)35-43(55(41)73-23-21-65-57(69)49-17-13-14-18-50(49)58(65)70)27-39-31-46(62(4,5)6)32-40(54(39)68)28-44-36-48(64(10,11)12)34-42(26-38(30-45)53(37)67)56(44)74-24-22-66-59(71)51-19-15-16-20-52(51)60(66)72/h13-20,29-36,67-68H,21-28H2,1-12H3.
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-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-[[5,11,17,23-tetratert-butyl-27-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-26,28-dihydroxy-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 995.27 g/mol, XLogP of 12.31, 8 rotatable bonds, 2 hydrogen bond donors, and 8 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-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 11457391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).