2-[[5,11,17,23-tetratert-butyl-27-[(1,3-dioxoisoindol-2-yl)methoxy]-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]oxymethyl]isoindole-1,3-dione

C58H58N2O8S4 — CID 101232723

About 2-[[5,11,17,23-tetratert-butyl-27-[(1,3-dioxoisoindol-2-yl)methoxy]-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]oxymethyl]isoindole-1,3-dione

2-[[5,11,17,23-tetratert-butyl-27-[(1,3-dioxoisoindol-2-yl)methoxy]-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]oxymethyl]isoindole-1,3-dione (PubChem CID 101232723) has the molecular formula C58H58N2O8S4 and a molecular weight of 1039.38 g/mol. Its IUPAC name is 2-[[5,11,17,23-tetratert-butyl-27-[(1,3-dioxoisoindol-2-yl)methoxy]-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]oxymethyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[[5,11,17,23-tetratert-butyl-27-[(1,3-dioxoisoindol-2-yl)methoxy]-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]oxymethyl]isoindole-1,3-dione
• PubChem CID: 101232723
• Molecular Formula: C58H58N2O8S4
• Molecular Weight: 1039.38 g/mol
• Exact Mass: 1038.31
• IUPAC Name: 2-[[5,11,17,23-tetratert-butyl-27-[(1,3-dioxoisoindol-2-yl)methoxy]-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]oxymethyl]isoindole-1,3-dione
• SMILES: CC(C)(C)c1cc2c(O)c(c1)Sc1cc(C(C)(C)C)cc(c1OCN1C(=O)c3ccccc3C1=O)Sc1cc(C(C)(C)C)cc(c1O)Sc1cc(C(C)(C)C)cc(c1OCN1C(=O)c3ccccc3C1=O)S2
• InChI: InChI=1S/C58H58N2O8S4/c1-55(2,3)31-21-39-47(61)40(22-31)70-44-26-34(58(10,11)12)28-46(50(44)68-30-60-53(65)37-19-15-16-20-38(37)54(60)66)72-42-24-32(56(4,5)6)23-41(48(42)62)71-45-27-33(57(7,8)9)25-43(69-39)49(45)67-29-59-51(63)35-17-13-14-18-36(35)52(59)64/h13-28,61-62H,29-30H2,1-12H3
• InChIKey: HYNMCAJSLTXFTD-UHFFFAOYSA-N
• XLogP: 14.47
• TPSA: 133.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1039.38
LogP ≤ 5	14.47
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-[[5,11,17,23-tetratert-butyl-27-[(1,3-dioxoisoindol-2-yl)methoxy]-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]oxymethyl]isoindole-1,3-dione?

The IUPAC name of 2-[[5,11,17,23-tetratert-butyl-27-[(1,3-dioxoisoindol-2-yl)methoxy]-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]oxymethyl]isoindole-1,3-dione (CID 101232723) is 2-[[5,11,17,23-tetratert-butyl-27-[(1,3-dioxoisoindol-2-yl)methoxy]-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]oxymethyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[[5,11,17,23-tetratert-butyl-27-[(1,3-dioxoisoindol-2-yl)methoxy]-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]oxymethyl]isoindole-1,3-dione?

The canonical SMILES for 2-[[5,11,17,23-tetratert-butyl-27-[(1,3-dioxoisoindol-2-yl)methoxy]-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]oxymethyl]isoindole-1,3-dione is CC(C)(C)c1cc2c(O)c(c1)Sc1cc(C(C)(C)C)cc(c1OCN1C(=O)c3ccccc3C1=O)Sc1cc(C(C)(C)C)cc(c1O)Sc1cc(C(C)(C)C)cc(c1OCN1C(=O)c3ccccc3C1=O)S2.

What is the InChIKey of 2-[[5,11,17,23-tetratert-butyl-27-[(1,3-dioxoisoindol-2-yl)methoxy]-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]oxymethyl]isoindole-1,3-dione?

The InChIKey is HYNMCAJSLTXFTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H58N2O8S4/c1-55(2,3)31-21-39-47(61)40(22-31)70-44-26-34(58(10,11)12)28-46(50(44)68-30-60-53(65)37-19-15-16-20-38(37)54(60)66)72-42-24-32(56(4,5)6)23-41(48(42)62)71-45-27-33(57(7,8)9)25-43(69-39)49(45)67-29-59-51(63)35-17-13-14-18-36(35)52(59)64/h13-28,61-62H,29-30H2,1-12H3.

What are the key properties of 2-[[5,11,17,23-tetratert-butyl-27-[(1,3-dioxoisoindol-2-yl)methoxy]-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]oxymethyl]isoindole-1,3-dione?

2-[[5,11,17,23-tetratert-butyl-27-[(1,3-dioxoisoindol-2-yl)methoxy]-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]oxymethyl]isoindole-1,3-dione has a molecular weight of 1039.38 g/mol, XLogP of 14.47, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5,11,17,23-tetratert-butyl-27-[(1,3-dioxoisoindol-2-yl)methoxy]-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]oxymethyl]isoindole-1,3-dione is sourced from PubChem (CID 101232723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).