ethyl 2-[[5,11,17,23-tetratert-butyl-26,27-bis(2-ethoxy-2-oxoethoxy)-28-hydroxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaen-25-yl]oxy]acetate

C52H66O10S4 — CID 11228463

About ethyl 2-[[5,11,17,23-tetratert-butyl-26,27-bis(2-ethoxy-2-oxoethoxy)-28-hydroxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaen-25-yl]oxy]acetate

ethyl 2-[[5,11,17,23-tetratert-butyl-26,27-bis(2-ethoxy-2-oxoethoxy)-28-hydroxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaen-25-yl]oxy]acetate (PubChem CID 11228463) has the molecular formula C52H66O10S4 and a molecular weight of 979.36 g/mol. Its IUPAC name is ethyl 2-[[5,11,17,23-tetratert-butyl-26,27-bis(2-ethoxy-2-oxoethoxy)-28-hydroxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaen-25-yl]oxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[5,11,17,23-tetratert-butyl-26,27-bis(2-ethoxy-2-oxoethoxy)-28-hydroxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaen-25-yl]oxy]acetate
• PubChem CID: 11228463
• Molecular Formula: C52H66O10S4
• Molecular Weight: 979.36 g/mol
• Exact Mass: 978.35
• IUPAC Name: ethyl 2-[[5,11,17,23-tetratert-butyl-26,27-bis(2-ethoxy-2-oxoethoxy)-28-hydroxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaen-25-yl]oxy]acetate
• SMILES: CCOC(=O)COc1c2cc(C(C)(C)C)cc1Sc1cc(C(C)(C)C)cc(c1OCC(=O)OCC)Sc1cc(C(C)(C)C)cc(c1OCC(=O)OCC)Sc1cc(C(C)(C)C)cc(c1O)S2
• InChI: InChI=1S/C52H66O10S4/c1-16-57-42(53)27-60-46-36-21-31(50(7,8)9)23-38(46)65-40-25-33(52(13,14)15)26-41(48(40)62-29-44(55)59-18-3)66-39-24-32(51(10,11)12)22-37(47(39)61-28-43(54)58-17-2)64-35-20-30(49(4,5)6)19-34(63-36)45(35)56/h19-26,56H,16-18,27-29H2,1-15H3
• InChIKey: JSPGMFOJPOESFD-UHFFFAOYSA-N
• XLogP: 13.33
• TPSA: 126.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	979.36
LogP ≤ 5	13.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5,11,17,23-tetratert-butyl-26,27-bis(2-ethoxy-2-oxoethoxy)-28-hydroxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaen-25-yl]oxy]acetate?

The IUPAC name of ethyl 2-[[5,11,17,23-tetratert-butyl-26,27-bis(2-ethoxy-2-oxoethoxy)-28-hydroxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaen-25-yl]oxy]acetate (CID 11228463) is ethyl 2-[[5,11,17,23-tetratert-butyl-26,27-bis(2-ethoxy-2-oxoethoxy)-28-hydroxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaen-25-yl]oxy]acetate.

What is the SMILES notation for ethyl 2-[[5,11,17,23-tetratert-butyl-26,27-bis(2-ethoxy-2-oxoethoxy)-28-hydroxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaen-25-yl]oxy]acetate?

The canonical SMILES for ethyl 2-[[5,11,17,23-tetratert-butyl-26,27-bis(2-ethoxy-2-oxoethoxy)-28-hydroxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaen-25-yl]oxy]acetate is CCOC(=O)COc1c2cc(C(C)(C)C)cc1Sc1cc(C(C)(C)C)cc(c1OCC(=O)OCC)Sc1cc(C(C)(C)C)cc(c1OCC(=O)OCC)Sc1cc(C(C)(C)C)cc(c1O)S2.

What is the InChIKey of ethyl 2-[[5,11,17,23-tetratert-butyl-26,27-bis(2-ethoxy-2-oxoethoxy)-28-hydroxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaen-25-yl]oxy]acetate?

The InChIKey is JSPGMFOJPOESFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H66O10S4/c1-16-57-42(53)27-60-46-36-21-31(50(7,8)9)23-38(46)65-40-25-33(52(13,14)15)26-41(48(40)62-29-44(55)59-18-3)66-39-24-32(51(10,11)12)22-37(47(39)61-28-43(54)58-17-2)64-35-20-30(49(4,5)6)19-34(63-36)45(35)56/h19-26,56H,16-18,27-29H2,1-15H3.

What are the key properties of ethyl 2-[[5,11,17,23-tetratert-butyl-26,27-bis(2-ethoxy-2-oxoethoxy)-28-hydroxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaen-25-yl]oxy]acetate?

ethyl 2-[[5,11,17,23-tetratert-butyl-26,27-bis(2-ethoxy-2-oxoethoxy)-28-hydroxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaen-25-yl]oxy]acetate has a molecular weight of 979.36 g/mol, XLogP of 13.33, 12 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[5,11,17,23-tetratert-butyl-26,27-bis(2-ethoxy-2-oxoethoxy)-28-hydroxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaen-25-yl]oxy]acetate is sourced from PubChem (CID 11228463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).