S-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl) 2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-oxo-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]-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]ethanethioate

C62H66N6O8S2 — CID 56970389

About S-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl) 2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-oxo-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]-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]ethanethioate

S-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl) 2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-oxo-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]-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]ethanethioate (PubChem CID 56970389) has the molecular formula C62H66N6O8S2 and a molecular weight of 1087.38 g/mol. Its IUPAC name is S-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl) 2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-oxo-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]-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]ethanethioate.

Molecular Properties

• Compound Name: S-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl) 2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-oxo-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]-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]ethanethioate
• PubChem CID: 56970389
• Molecular Formula: C62H66N6O8S2
• Molecular Weight: 1087.38 g/mol
• Exact Mass: 1086.44
• IUPAC Name: S-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl) 2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-oxo-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]-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]ethanethioate
• SMILES: CC(C)(C)c1cc2c(O)c(c1)Cc1cc(C(C)(C)C)cc(c1OCC(=O)Sc1nnc(-c3ccncc3)o1)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1OCC(=O)Sc1nnc(-c3ccncc3)o1)C2
• InChI: InChI=1S/C62H66N6O8S2/c1-59(2,3)45-25-37-21-41-29-47(61(7,8)9)31-43(53(41)73-33-49(69)77-57-67-65-55(75-57)35-13-17-63-18-14-35)23-39-27-46(60(4,5)6)28-40(52(39)72)24-44-32-48(62(10,11)12)30-42(22-38(26-45)51(37)71)54(44)74-34-50(70)78-58-68-66-56(76-58)36-15-19-64-20-16-36/h13-20,25-32,71-72H,21-24,33-34H2,1-12H3
• InChIKey: RZSKESQIUGRGMD-UHFFFAOYSA-N
• XLogP: 13.25
• TPSA: 196.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1087.38
LogP ≤ 5	13.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of S-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl) 2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-oxo-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]-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]ethanethioate?

The IUPAC name of S-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl) 2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-oxo-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]-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]ethanethioate (CID 56970389) is S-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl) 2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-oxo-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]-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]ethanethioate.

What is the SMILES notation for S-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl) 2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-oxo-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]-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]ethanethioate?

The canonical SMILES for S-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl) 2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-oxo-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]-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]ethanethioate is CC(C)(C)c1cc2c(O)c(c1)Cc1cc(C(C)(C)C)cc(c1OCC(=O)Sc1nnc(-c3ccncc3)o1)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1OCC(=O)Sc1nnc(-c3ccncc3)o1)C2.

What is the InChIKey of S-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl) 2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-oxo-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]-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]ethanethioate?

The InChIKey is RZSKESQIUGRGMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H66N6O8S2/c1-59(2,3)45-25-37-21-41-29-47(61(7,8)9)31-43(53(41)73-33-49(69)77-57-67-65-55(75-57)35-13-17-63-18-14-35)23-39-27-46(60(4,5)6)28-40(52(39)72)24-44-32-48(62(10,11)12)30-42(22-38(26-45)51(37)71)54(44)74-34-50(70)78-58-68-66-56(76-58)36-15-19-64-20-16-36/h13-20,25-32,71-72H,21-24,33-34H2,1-12H3.

What are the key properties of S-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl) 2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-oxo-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]-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]ethanethioate?

S-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl) 2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-oxo-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]-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]ethanethioate has a molecular weight of 1087.38 g/mol, XLogP of 13.25, 10 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for S-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl) 2-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[2-oxo-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]-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]ethanethioate is sourced from PubChem (CID 56970389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).