3-[(22Z)-4,7,12,25-tetraethyl-20-(2-methoxyethyl)-3,8,11,16,21,26-hexamethyl-27,28,29,30,31,32-hexazaheptacyclo[22.2.1.12,5.16,9.110,13.115,18.119,22]dotriaconta-1(26),2,6,8,10,12,14,16,18(29),19(28),20,22,24-tridecaen-17-yl]propan-1-ol

C46H60N6O2 — CID 70866487

About 3-[(22Z)-4,7,12,25-tetraethyl-20-(2-methoxyethyl)-3,8,11,16,21,26-hexamethyl-27,28,29,30,31,32-hexazaheptacyclo[22.2.1.12,5.16,9.110,13.115,18.119,22]dotriaconta-1(26),2,6,8,10,12,14,16,18(29),19(28),20,22,24-tridecaen-17-yl]propan-1-ol

3-[(22Z)-4,7,12,25-tetraethyl-20-(2-methoxyethyl)-3,8,11,16,21,26-hexamethyl-27,28,29,30,31,32-hexazaheptacyclo[22.2.1.12,5.16,9.110,13.115,18.119,22]dotriaconta-1(26),2,6,8,10,12,14,16,18(29),19(28),20,22,24-tridecaen-17-yl]propan-1-ol (PubChem CID 70866487) has the molecular formula C46H60N6O2 and a molecular weight of 729.03 g/mol. Its IUPAC name is 3-[(22Z)-4,7,12,25-tetraethyl-20-(2-methoxyethyl)-3,8,11,16,21,26-hexamethyl-27,28,29,30,31,32-hexazaheptacyclo[22.2.1.12,5.16,9.110,13.115,18.119,22]dotriaconta-1(26),2,6,8,10,12,14,16,18(29),19(28),20,22,24-tridecaen-17-yl]propan-1-ol.

Molecular Properties

• Compound Name: 3-[(22Z)-4,7,12,25-tetraethyl-20-(2-methoxyethyl)-3,8,11,16,21,26-hexamethyl-27,28,29,30,31,32-hexazaheptacyclo[22.2.1.12,5.16,9.110,13.115,18.119,22]dotriaconta-1(26),2,6,8,10,12,14,16,18(29),19(28),20,22,24-tridecaen-17-yl]propan-1-ol
• PubChem CID: 70866487
• Molecular Formula: C46H60N6O2
• Molecular Weight: 729.03 g/mol
• Exact Mass: 728.48
• IUPAC Name: 3-[(22Z)-4,7,12,25-tetraethyl-20-(2-methoxyethyl)-3,8,11,16,21,26-hexamethyl-27,28,29,30,31,32-hexazaheptacyclo[22.2.1.12,5.16,9.110,13.115,18.119,22]dotriaconta-1(26),2,6,8,10,12,14,16,18(29),19(28),20,22,24-tridecaen-17-yl]propan-1-ol
• SMILES: CCc1c2[nH]c(c1C)-c1[nH]c(c(CC)c1C)C1NC(=C(C)C1CC)c1[nH]c(c(CC)c1C)/C=C1\N=C(C3=NC(=C2)C(C)=C3CCCO)C(CCOC)=C1C
• InChI: InChI=1S/C46H60N6O2/c1-12-29-25(7)39-41-27(9)31(14-3)43(51-41)44-32(15-4)28(10)42(52-44)40-26(8)30(13-2)38(50-40)22-36-24(6)34(18-20-54-11)46(48-36)45-33(17-16-19-53)23(5)35(47-45)21-37(29)49-39/h21-22,32,44,49-53H,12-20H2,1-11H3/b35-21?,36-22-
• InChIKey: ACMSEIBGHXRITF-YOMOTFLMSA-N
• XLogP: 10.10
• TPSA: 113.58 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.03
LogP ≤ 5	10.10
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[(22Z)-4,7,12,25-tetraethyl-20-(2-methoxyethyl)-3,8,11,16,21,26-hexamethyl-27,28,29,30,31,32-hexazaheptacyclo[22.2.1.12,5.16,9.110,13.115,18.119,22]dotriaconta-1(26),2,6,8,10,12,14,16,18(29),19(28),20,22,24-tridecaen-17-yl]propan-1-ol?

The IUPAC name of 3-[(22Z)-4,7,12,25-tetraethyl-20-(2-methoxyethyl)-3,8,11,16,21,26-hexamethyl-27,28,29,30,31,32-hexazaheptacyclo[22.2.1.12,5.16,9.110,13.115,18.119,22]dotriaconta-1(26),2,6,8,10,12,14,16,18(29),19(28),20,22,24-tridecaen-17-yl]propan-1-ol (CID 70866487) is 3-[(22Z)-4,7,12,25-tetraethyl-20-(2-methoxyethyl)-3,8,11,16,21,26-hexamethyl-27,28,29,30,31,32-hexazaheptacyclo[22.2.1.12,5.16,9.110,13.115,18.119,22]dotriaconta-1(26),2,6,8,10,12,14,16,18(29),19(28),20,22,24-tridecaen-17-yl]propan-1-ol.

What is the SMILES notation for 3-[(22Z)-4,7,12,25-tetraethyl-20-(2-methoxyethyl)-3,8,11,16,21,26-hexamethyl-27,28,29,30,31,32-hexazaheptacyclo[22.2.1.12,5.16,9.110,13.115,18.119,22]dotriaconta-1(26),2,6,8,10,12,14,16,18(29),19(28),20,22,24-tridecaen-17-yl]propan-1-ol?

The canonical SMILES for 3-[(22Z)-4,7,12,25-tetraethyl-20-(2-methoxyethyl)-3,8,11,16,21,26-hexamethyl-27,28,29,30,31,32-hexazaheptacyclo[22.2.1.12,5.16,9.110,13.115,18.119,22]dotriaconta-1(26),2,6,8,10,12,14,16,18(29),19(28),20,22,24-tridecaen-17-yl]propan-1-ol is CCc1c2[nH]c(c1C)-c1[nH]c(c(CC)c1C)C1NC(=C(C)C1CC)c1[nH]c(c(CC)c1C)/C=C1\N=C(C3=NC(=C2)C(C)=C3CCCO)C(CCOC)=C1C.

What is the InChIKey of 3-[(22Z)-4,7,12,25-tetraethyl-20-(2-methoxyethyl)-3,8,11,16,21,26-hexamethyl-27,28,29,30,31,32-hexazaheptacyclo[22.2.1.12,5.16,9.110,13.115,18.119,22]dotriaconta-1(26),2,6,8,10,12,14,16,18(29),19(28),20,22,24-tridecaen-17-yl]propan-1-ol?

The InChIKey is ACMSEIBGHXRITF-YOMOTFLMSA-N. The full InChI is InChI=1S/C46H60N6O2/c1-12-29-25(7)39-41-27(9)31(14-3)43(51-41)44-32(15-4)28(10)42(52-44)40-26(8)30(13-2)38(50-40)22-36-24(6)34(18-20-54-11)46(48-36)45-33(17-16-19-53)23(5)35(47-45)21-37(29)49-39/h21-22,32,44,49-53H,12-20H2,1-11H3/b35-21?,36-22-.

What are the key properties of 3-[(22Z)-4,7,12,25-tetraethyl-20-(2-methoxyethyl)-3,8,11,16,21,26-hexamethyl-27,28,29,30,31,32-hexazaheptacyclo[22.2.1.12,5.16,9.110,13.115,18.119,22]dotriaconta-1(26),2,6,8,10,12,14,16,18(29),19(28),20,22,24-tridecaen-17-yl]propan-1-ol?

3-[(22Z)-4,7,12,25-tetraethyl-20-(2-methoxyethyl)-3,8,11,16,21,26-hexamethyl-27,28,29,30,31,32-hexazaheptacyclo[22.2.1.12,5.16,9.110,13.115,18.119,22]dotriaconta-1(26),2,6,8,10,12,14,16,18(29),19(28),20,22,24-tridecaen-17-yl]propan-1-ol has a molecular weight of 729.03 g/mol, XLogP of 10.10, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(22Z)-4,7,12,25-tetraethyl-20-(2-methoxyethyl)-3,8,11,16,21,26-hexamethyl-27,28,29,30,31,32-hexazaheptacyclo[22.2.1.12,5.16,9.110,13.115,18.119,22]dotriaconta-1(26),2,6,8,10,12,14,16,18(29),19(28),20,22,24-tridecaen-17-yl]propan-1-ol is sourced from PubChem (CID 70866487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).