4,24,29,35-tetratert-butyl-14-oxaoctacyclo[31.3.1.12,6.122,26.127,31.08,13.012,16.015,20]tetraconta-1(36),2,4,6(40),8(13),9,11,15(20),16,18,22(39),23,25,27,29,31(38),33(37),34-octadecaene-37,38,39,40-tetrol

C55H60O5 — CID 101124444

About 4,24,29,35-tetratert-butyl-14-oxaoctacyclo[31.3.1.12,6.122,26.127,31.08,13.012,16.015,20]tetraconta-1(36),2,4,6(40),8(13),9,11,15(20),16,18,22(39),23,25,27,29,31(38),33(37),34-octadecaene-37,38,39,40-tetrol

4,24,29,35-tetratert-butyl-14-oxaoctacyclo[31.3.1.12,6.122,26.127,31.08,13.012,16.015,20]tetraconta-1(36),2,4,6(40),8(13),9,11,15(20),16,18,22(39),23,25,27,29,31(38),33(37),34-octadecaene-37,38,39,40-tetrol (PubChem CID 101124444) has the molecular formula C55H60O5 and a molecular weight of 801.08 g/mol. Its IUPAC name is 4,24,29,35-tetratert-butyl-14-oxaoctacyclo[31.3.1.12,6.122,26.127,31.08,13.012,16.015,20]tetraconta-1(36),2,4,6(40),8(13),9,11,15(20),16,18,22(39),23,25,27,29,31(38),33(37),34-octadecaene-37,38,39,40-tetrol.

Molecular Properties

• Compound Name: 4,24,29,35-tetratert-butyl-14-oxaoctacyclo[31.3.1.12,6.122,26.127,31.08,13.012,16.015,20]tetraconta-1(36),2,4,6(40),8(13),9,11,15(20),16,18,22(39),23,25,27,29,31(38),33(37),34-octadecaene-37,38,39,40-tetrol
• PubChem CID: 101124444
• Molecular Formula: C55H60O5
• Molecular Weight: 801.08 g/mol
• Exact Mass: 800.44
• IUPAC Name: 4,24,29,35-tetratert-butyl-14-oxaoctacyclo[31.3.1.12,6.122,26.127,31.08,13.012,16.015,20]tetraconta-1(36),2,4,6(40),8(13),9,11,15(20),16,18,22(39),23,25,27,29,31(38),33(37),34-octadecaene-37,38,39,40-tetrol
• SMILES: CC(C)(C)c1cc2c(O)c(c1)-c1cc(C(C)(C)C)cc(c1O)Cc1cccc3c1oc1c(cccc13)Cc1cc(C(C)(C)C)cc(c1O)-c1cc(C(C)(C)C)cc(c1O)C2
• InChI: InChI=1S/C55H60O5/c1-52(2,3)36-22-32-19-30-15-13-17-40-41-18-14-16-31(51(41)60-50(30)40)20-33-23-37(53(4,5)6)27-43(47(33)57)45-29-39(55(10,11)12)25-35(49(45)59)21-34-24-38(54(7,8)9)28-44(48(34)58)42(26-36)46(32)56/h13-18,22-29,56-59H,19-21H2,1-12H3
• InChIKey: IBSWWWBJKQHKGX-UHFFFAOYSA-N
• XLogP: 14.02
• TPSA: 94.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.08
LogP ≤ 5	14.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4,24,29,35-tetratert-butyl-14-oxaoctacyclo[31.3.1.12,6.122,26.127,31.08,13.012,16.015,20]tetraconta-1(36),2,4,6(40),8(13),9,11,15(20),16,18,22(39),23,25,27,29,31(38),33(37),34-octadecaene-37,38,39,40-tetrol?

The IUPAC name of 4,24,29,35-tetratert-butyl-14-oxaoctacyclo[31.3.1.12,6.122,26.127,31.08,13.012,16.015,20]tetraconta-1(36),2,4,6(40),8(13),9,11,15(20),16,18,22(39),23,25,27,29,31(38),33(37),34-octadecaene-37,38,39,40-tetrol (CID 101124444) is 4,24,29,35-tetratert-butyl-14-oxaoctacyclo[31.3.1.12,6.122,26.127,31.08,13.012,16.015,20]tetraconta-1(36),2,4,6(40),8(13),9,11,15(20),16,18,22(39),23,25,27,29,31(38),33(37),34-octadecaene-37,38,39,40-tetrol.

What is the SMILES notation for 4,24,29,35-tetratert-butyl-14-oxaoctacyclo[31.3.1.12,6.122,26.127,31.08,13.012,16.015,20]tetraconta-1(36),2,4,6(40),8(13),9,11,15(20),16,18,22(39),23,25,27,29,31(38),33(37),34-octadecaene-37,38,39,40-tetrol?

The canonical SMILES for 4,24,29,35-tetratert-butyl-14-oxaoctacyclo[31.3.1.12,6.122,26.127,31.08,13.012,16.015,20]tetraconta-1(36),2,4,6(40),8(13),9,11,15(20),16,18,22(39),23,25,27,29,31(38),33(37),34-octadecaene-37,38,39,40-tetrol is CC(C)(C)c1cc2c(O)c(c1)-c1cc(C(C)(C)C)cc(c1O)Cc1cccc3c1oc1c(cccc13)Cc1cc(C(C)(C)C)cc(c1O)-c1cc(C(C)(C)C)cc(c1O)C2.

What is the InChIKey of 4,24,29,35-tetratert-butyl-14-oxaoctacyclo[31.3.1.12,6.122,26.127,31.08,13.012,16.015,20]tetraconta-1(36),2,4,6(40),8(13),9,11,15(20),16,18,22(39),23,25,27,29,31(38),33(37),34-octadecaene-37,38,39,40-tetrol?

The InChIKey is IBSWWWBJKQHKGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H60O5/c1-52(2,3)36-22-32-19-30-15-13-17-40-41-18-14-16-31(51(41)60-50(30)40)20-33-23-37(53(4,5)6)27-43(47(33)57)45-29-39(55(10,11)12)25-35(49(45)59)21-34-24-38(54(7,8)9)28-44(48(34)58)42(26-36)46(32)56/h13-18,22-29,56-59H,19-21H2,1-12H3.

What are the key properties of 4,24,29,35-tetratert-butyl-14-oxaoctacyclo[31.3.1.12,6.122,26.127,31.08,13.012,16.015,20]tetraconta-1(36),2,4,6(40),8(13),9,11,15(20),16,18,22(39),23,25,27,29,31(38),33(37),34-octadecaene-37,38,39,40-tetrol?

4,24,29,35-tetratert-butyl-14-oxaoctacyclo[31.3.1.12,6.122,26.127,31.08,13.012,16.015,20]tetraconta-1(36),2,4,6(40),8(13),9,11,15(20),16,18,22(39),23,25,27,29,31(38),33(37),34-octadecaene-37,38,39,40-tetrol has a molecular weight of 801.08 g/mol, XLogP of 14.02, 0 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4,24,29,35-tetratert-butyl-14-oxaoctacyclo[31.3.1.12,6.122,26.127,31.08,13.012,16.015,20]tetraconta-1(36),2,4,6(40),8(13),9,11,15(20),16,18,22(39),23,25,27,29,31(38),33(37),34-octadecaene-37,38,39,40-tetrol is sourced from PubChem (CID 101124444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).