3,15,37,38-tetratert-butyl-9,33-dipropoxy-19,22,25,28-tetraoxahexacyclo[15.12.7.17,11.131,35.05,29.013,18]octatriaconta-1,3,5(29),7,9,11(38),13(18),14,16,31,33,35(37)-dodecaene

C56H78O6 — CID 102173017

About 3,15,37,38-tetratert-butyl-9,33-dipropoxy-19,22,25,28-tetraoxahexacyclo[15.12.7.17,11.131,35.05,29.013,18]octatriaconta-1,3,5(29),7,9,11(38),13(18),14,16,31,33,35(37)-dodecaene

3,15,37,38-tetratert-butyl-9,33-dipropoxy-19,22,25,28-tetraoxahexacyclo[15.12.7.17,11.131,35.05,29.013,18]octatriaconta-1,3,5(29),7,9,11(38),13(18),14,16,31,33,35(37)-dodecaene (PubChem CID 102173017) has the molecular formula C56H78O6 and a molecular weight of 847.23 g/mol. Its IUPAC name is 3,15,37,38-tetratert-butyl-9,33-dipropoxy-19,22,25,28-tetraoxahexacyclo[15.12.7.17,11.131,35.05,29.013,18]octatriaconta-1,3,5(29),7,9,11(38),13(18),14,16,31,33,35(37)-dodecaene.

Molecular Properties

• Compound Name: 3,15,37,38-tetratert-butyl-9,33-dipropoxy-19,22,25,28-tetraoxahexacyclo[15.12.7.17,11.131,35.05,29.013,18]octatriaconta-1,3,5(29),7,9,11(38),13(18),14,16,31,33,35(37)-dodecaene
• PubChem CID: 102173017
• Molecular Formula: C56H78O6
• Molecular Weight: 847.23 g/mol
• Exact Mass: 846.58
• IUPAC Name: 3,15,37,38-tetratert-butyl-9,33-dipropoxy-19,22,25,28-tetraoxahexacyclo[15.12.7.17,11.131,35.05,29.013,18]octatriaconta-1,3,5(29),7,9,11(38),13(18),14,16,31,33,35(37)-dodecaene
• SMILES: CCCOc1cc2c(C(C)(C)C)c(c1)Cc1cc(C(C)(C)C)cc3c1OCCOCCOCCOc1c(cc(C(C)(C)C)cc1Cc1cc(OCCC)cc(c1C(C)(C)C)C3)C2
• InChI: InChI=1S/C56H78O6/c1-15-17-59-47-33-37-25-41-29-45(53(3,4)5)31-43-27-39-35-48(60-18-16-2)36-40(50(39)56(12,13)14)28-44-32-46(54(6,7)8)30-42(26-38(34-47)49(37)55(9,10)11)52(44)62-24-22-58-20-19-57-21-23-61-51(41)43/h29-36H,15-28H2,1-14H3
• InChIKey: AUYPPTXPKVMJFI-UHFFFAOYSA-N
• XLogP: 12.94
• TPSA: 55.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	847.23
LogP ≤ 5	12.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3,15,37,38-tetratert-butyl-9,33-dipropoxy-19,22,25,28-tetraoxahexacyclo[15.12.7.17,11.131,35.05,29.013,18]octatriaconta-1,3,5(29),7,9,11(38),13(18),14,16,31,33,35(37)-dodecaene?

The IUPAC name of 3,15,37,38-tetratert-butyl-9,33-dipropoxy-19,22,25,28-tetraoxahexacyclo[15.12.7.17,11.131,35.05,29.013,18]octatriaconta-1,3,5(29),7,9,11(38),13(18),14,16,31,33,35(37)-dodecaene (CID 102173017) is 3,15,37,38-tetratert-butyl-9,33-dipropoxy-19,22,25,28-tetraoxahexacyclo[15.12.7.17,11.131,35.05,29.013,18]octatriaconta-1,3,5(29),7,9,11(38),13(18),14,16,31,33,35(37)-dodecaene.

What is the SMILES notation for 3,15,37,38-tetratert-butyl-9,33-dipropoxy-19,22,25,28-tetraoxahexacyclo[15.12.7.17,11.131,35.05,29.013,18]octatriaconta-1,3,5(29),7,9,11(38),13(18),14,16,31,33,35(37)-dodecaene?

The canonical SMILES for 3,15,37,38-tetratert-butyl-9,33-dipropoxy-19,22,25,28-tetraoxahexacyclo[15.12.7.17,11.131,35.05,29.013,18]octatriaconta-1,3,5(29),7,9,11(38),13(18),14,16,31,33,35(37)-dodecaene is CCCOc1cc2c(C(C)(C)C)c(c1)Cc1cc(C(C)(C)C)cc3c1OCCOCCOCCOc1c(cc(C(C)(C)C)cc1Cc1cc(OCCC)cc(c1C(C)(C)C)C3)C2.

What is the InChIKey of 3,15,37,38-tetratert-butyl-9,33-dipropoxy-19,22,25,28-tetraoxahexacyclo[15.12.7.17,11.131,35.05,29.013,18]octatriaconta-1,3,5(29),7,9,11(38),13(18),14,16,31,33,35(37)-dodecaene?

The InChIKey is AUYPPTXPKVMJFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H78O6/c1-15-17-59-47-33-37-25-41-29-45(53(3,4)5)31-43-27-39-35-48(60-18-16-2)36-40(50(39)56(12,13)14)28-44-32-46(54(6,7)8)30-42(26-38(34-47)49(37)55(9,10)11)52(44)62-24-22-58-20-19-57-21-23-61-51(41)43/h29-36H,15-28H2,1-14H3.

What are the key properties of 3,15,37,38-tetratert-butyl-9,33-dipropoxy-19,22,25,28-tetraoxahexacyclo[15.12.7.17,11.131,35.05,29.013,18]octatriaconta-1,3,5(29),7,9,11(38),13(18),14,16,31,33,35(37)-dodecaene?

3,15,37,38-tetratert-butyl-9,33-dipropoxy-19,22,25,28-tetraoxahexacyclo[15.12.7.17,11.131,35.05,29.013,18]octatriaconta-1,3,5(29),7,9,11(38),13(18),14,16,31,33,35(37)-dodecaene has a molecular weight of 847.23 g/mol, XLogP of 12.94, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,15,37,38-tetratert-butyl-9,33-dipropoxy-19,22,25,28-tetraoxahexacyclo[15.12.7.17,11.131,35.05,29.013,18]octatriaconta-1,3,5(29),7,9,11(38),13(18),14,16,31,33,35(37)-dodecaene is sourced from PubChem (CID 102173017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).