[5,11,17,23-tetratert-butyl-26,27,28-tris(propanoyloxymethoxy)-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 propanoate

C56H72O12S4 — CID 101146366

About [5,11,17,23-tetratert-butyl-26,27,28-tris(propanoyloxymethoxy)-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 propanoate

[5,11,17,23-tetratert-butyl-26,27,28-tris(propanoyloxymethoxy)-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 propanoate (PubChem CID 101146366) has the molecular formula C56H72O12S4 and a molecular weight of 1065.45 g/mol. Its IUPAC name is [5,11,17,23-tetratert-butyl-26,27,28-tris(propanoyloxymethoxy)-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 propanoate.

Molecular Properties

• Compound Name: [5,11,17,23-tetratert-butyl-26,27,28-tris(propanoyloxymethoxy)-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 propanoate
• PubChem CID: 101146366
• Molecular Formula: C56H72O12S4
• Molecular Weight: 1065.45 g/mol
• Exact Mass: 1064.39
• IUPAC Name: [5,11,17,23-tetratert-butyl-26,27,28-tris(propanoyloxymethoxy)-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 propanoate
• SMILES: CCC(=O)OCOc1c2cc(C(C)(C)C)cc1Sc1cc(C(C)(C)C)cc(c1OCOC(=O)CC)Sc1cc(C(C)(C)C)cc(c1OCOC(=O)CC)Sc1cc(C(C)(C)C)cc(c1OCOC(=O)CC)S2
• InChI: InChI=1S/C56H72O12S4/c1-17-45(57)61-29-65-49-37-21-33(53(5,6)7)22-38(49)70-40-24-35(55(11,12)13)26-42(51(40)67-31-63-47(59)19-3)72-44-28-36(56(14,15)16)27-43(52(44)68-32-64-48(60)20-4)71-41-25-34(54(8,9)10)23-39(69-37)50(41)66-30-62-46(58)18-2/h21-28H,17-20,29-32H2,1-16H3
• InChIKey: CUAFMLDSQWROCL-UHFFFAOYSA-N
• XLogP: 14.95
• TPSA: 142.12 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1065.45
LogP ≤ 5	14.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5,11,17,23-tetratert-butyl-26,27,28-tris(propanoyloxymethoxy)-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 propanoate?

The IUPAC name of [5,11,17,23-tetratert-butyl-26,27,28-tris(propanoyloxymethoxy)-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 propanoate (CID 101146366) is [5,11,17,23-tetratert-butyl-26,27,28-tris(propanoyloxymethoxy)-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 propanoate.

What is the SMILES notation for [5,11,17,23-tetratert-butyl-26,27,28-tris(propanoyloxymethoxy)-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 propanoate?

The canonical SMILES for [5,11,17,23-tetratert-butyl-26,27,28-tris(propanoyloxymethoxy)-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 propanoate is CCC(=O)OCOc1c2cc(C(C)(C)C)cc1Sc1cc(C(C)(C)C)cc(c1OCOC(=O)CC)Sc1cc(C(C)(C)C)cc(c1OCOC(=O)CC)Sc1cc(C(C)(C)C)cc(c1OCOC(=O)CC)S2.

What is the InChIKey of [5,11,17,23-tetratert-butyl-26,27,28-tris(propanoyloxymethoxy)-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 propanoate?

The InChIKey is CUAFMLDSQWROCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H72O12S4/c1-17-45(57)61-29-65-49-37-21-33(53(5,6)7)22-38(49)70-40-24-35(55(11,12)13)26-42(51(40)67-31-63-47(59)19-3)72-44-28-36(56(14,15)16)27-43(52(44)68-32-64-48(60)20-4)71-41-25-34(54(8,9)10)23-39(69-37)50(41)66-30-62-46(58)18-2/h21-28H,17-20,29-32H2,1-16H3.

What are the key properties of [5,11,17,23-tetratert-butyl-26,27,28-tris(propanoyloxymethoxy)-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 propanoate?

[5,11,17,23-tetratert-butyl-26,27,28-tris(propanoyloxymethoxy)-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 propanoate has a molecular weight of 1065.45 g/mol, XLogP of 14.95, 16 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [5,11,17,23-tetratert-butyl-26,27,28-tris(propanoyloxymethoxy)-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 propanoate is sourced from PubChem (CID 101146366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).