4-tert-butyl-2-(5,11,17,23,29,35-hexatert-butyl-37,38,39,40,41,42-hexamethoxy-2-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl)phenol

C82H108O7 — CID 46222740

About 4-tert-butyl-2-(5,11,17,23,29,35-hexatert-butyl-37,38,39,40,41,42-hexamethoxy-2-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl)phenol

4-tert-butyl-2-(5,11,17,23,29,35-hexatert-butyl-37,38,39,40,41,42-hexamethoxy-2-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl)phenol (PubChem CID 46222740) has the molecular formula C82H108O7 and a molecular weight of 1205.76 g/mol. Its IUPAC name is 4-tert-butyl-2-(5,11,17,23,29,35-hexatert-butyl-37,38,39,40,41,42-hexamethoxy-2-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl)phenol.

Molecular Properties

• Compound Name: 4-tert-butyl-2-(5,11,17,23,29,35-hexatert-butyl-37,38,39,40,41,42-hexamethoxy-2-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl)phenol
• PubChem CID: 46222740
• Molecular Formula: C82H108O7
• Molecular Weight: 1205.76 g/mol
• Exact Mass: 1204.81
• IUPAC Name: 4-tert-butyl-2-(5,11,17,23,29,35-hexatert-butyl-37,38,39,40,41,42-hexamethoxy-2-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl)phenol
• SMILES: COc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1OC)Cc1cc(C(C)(C)C)cc(c1OC)C(c1cc(C(C)(C)C)ccc1O)c1cc(C(C)(C)C)cc(c1OC)Cc1cc(C(C)(C)C)cc(c1OC)Cc1cc(C(C)(C)C)cc(c1OC)C2
• InChI: InChI=1S/C82H108O7/c1-76(2,3)58-28-29-68(83)65(45-58)69-66-46-63(81(16,17)18)43-56(74(66)88-26)33-54-41-61(79(10,11)12)39-52(72(54)86-24)31-50-37-59(77(4,5)6)35-48(70(50)84-22)30-49-36-60(78(7,8)9)38-51(71(49)85-23)32-53-40-62(80(13,14)15)42-55(73(53)87-25)34-57-44-64(82(19,20)21)47-67(69)75(57)89-27/h28-29,35-47,69,83H,30-34H2,1-27H3
• InChIKey: FHFSZMISLRDEER-UHFFFAOYSA-N
• XLogP: 19.97
• TPSA: 75.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1205.76
LogP ≤ 5	19.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(5,11,17,23,29,35-hexatert-butyl-37,38,39,40,41,42-hexamethoxy-2-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl)phenol?

The IUPAC name of 4-tert-butyl-2-(5,11,17,23,29,35-hexatert-butyl-37,38,39,40,41,42-hexamethoxy-2-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl)phenol (CID 46222740) is 4-tert-butyl-2-(5,11,17,23,29,35-hexatert-butyl-37,38,39,40,41,42-hexamethoxy-2-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl)phenol.

What is the SMILES notation for 4-tert-butyl-2-(5,11,17,23,29,35-hexatert-butyl-37,38,39,40,41,42-hexamethoxy-2-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl)phenol?

The canonical SMILES for 4-tert-butyl-2-(5,11,17,23,29,35-hexatert-butyl-37,38,39,40,41,42-hexamethoxy-2-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl)phenol is COc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1OC)Cc1cc(C(C)(C)C)cc(c1OC)C(c1cc(C(C)(C)C)ccc1O)c1cc(C(C)(C)C)cc(c1OC)Cc1cc(C(C)(C)C)cc(c1OC)Cc1cc(C(C)(C)C)cc(c1OC)C2.

What is the InChIKey of 4-tert-butyl-2-(5,11,17,23,29,35-hexatert-butyl-37,38,39,40,41,42-hexamethoxy-2-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl)phenol?

The InChIKey is FHFSZMISLRDEER-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H108O7/c1-76(2,3)58-28-29-68(83)65(45-58)69-66-46-63(81(16,17)18)43-56(74(66)88-26)33-54-41-61(79(10,11)12)39-52(72(54)86-24)31-50-37-59(77(4,5)6)35-48(70(50)84-22)30-49-36-60(78(7,8)9)38-51(71(49)85-23)32-53-40-62(80(13,14)15)42-55(73(53)87-25)34-57-44-64(82(19,20)21)47-67(69)75(57)89-27/h28-29,35-47,69,83H,30-34H2,1-27H3.

What are the key properties of 4-tert-butyl-2-(5,11,17,23,29,35-hexatert-butyl-37,38,39,40,41,42-hexamethoxy-2-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl)phenol?

4-tert-butyl-2-(5,11,17,23,29,35-hexatert-butyl-37,38,39,40,41,42-hexamethoxy-2-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl)phenol has a molecular weight of 1205.76 g/mol, XLogP of 19.97, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-2-(5,11,17,23,29,35-hexatert-butyl-37,38,39,40,41,42-hexamethoxy-2-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl)phenol is sourced from PubChem (CID 46222740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).