5-[20-(5-hydroxypentyl)-4,12,16,24-tetramethyl-1,3,8,13,15,20,25,26,27,28-decazapentacyclo[20.2.1.13,6.110,13.115,18]octacosa-4,6(28),10(27),11,16,18(26),22(25),23-octaen-8-yl]pentan-1-ol

C32H50N10O2 — CID 177461601

IUPAC5-[20-(5-hydroxypentyl)-4,12,16,24-tetramethyl-1,3,8,13,15,20,25,26,27,28-decazapentacyclo[20.2.1.13,6.110,13.115,18]octacosa-4,6(28),10(27),11,16,18(26),22(25),23-octaen-8-yl]pentan-1-ol
SMILESCc1cc2nn1Cn1nc(cc1C)CN(CCCCCO)Cc1cc(C)n(n1)Cn1nc(cc1C)CN(CCCCCO)C2
InChIInChI=1S/C32H50N10O2/c1-25-15-29-19-37(11-7-5-9-13-43)20-31-17-27(3)41(35-31)24-42-28(4)18-32(36-42)22-38(12-8-6-10-14-44)21-30-16-26(2)40(34-30)23-39(25)33-29/h15-18,43-44H,5-14,19-24H2,1-4H3
InChIKeyJZVDKEFHEPWEAG-UHFFFAOYSA-N
MW606.82 g/mol
LogP3.36
Rot. Bonds10

About 5-[20-(5-hydroxypentyl)-4,12,16,24-tetramethyl-1,3,8,13,15,20,25,26,27,28-decazapentacyclo[20.2.1.13,6.110,13.115,18]octacosa-4,6(28),10(27),11,16,18(26),22(25),23-octaen-8-yl]pentan-1-ol

5-[20-(5-hydroxypentyl)-4,12,16,24-tetramethyl-1,3,8,13,15,20,25,26,27,28-decazapentacyclo[20.2.1.13,6.110,13.115,18]octacosa-4,6(28),10(27),11,16,18(26),22(25),23-octaen-8-yl]pentan-1-ol (PubChem CID 177461601) has the molecular formula C32H50N10O2 and a molecular weight of 606.82 g/mol. Its IUPAC name is 5-[20-(5-hydroxypentyl)-4,12,16,24-tetramethyl-1,3,8,13,15,20,25,26,27,28-decazapentacyclo[20.2.1.13,6.110,13.115,18]octacosa-4,6(28),10(27),11,16,18(26),22(25),23-octaen-8-yl]pentan-1-ol.

Molecular Properties

Compound Name5-[20-(5-hydroxypentyl)-4,12,16,24-tetramethyl-1,3,8,13,15,20,25,26,27,28-decazapentacyclo[20.2.1.13,6.110,13.115,18]octacosa-4,6(28),10(27),11,16,18(26),22(25),23-octaen-8-yl]pentan-1-ol
PubChem CID177461601
Molecular FormulaC32H50N10O2
Molecular Weight606.82 g/mol
Exact Mass606.41
IUPAC Name5-[20-(5-hydroxypentyl)-4,12,16,24-tetramethyl-1,3,8,13,15,20,25,26,27,28-decazapentacyclo[20.2.1.13,6.110,13.115,18]octacosa-4,6(28),10(27),11,16,18(26),22(25),23-octaen-8-yl]pentan-1-ol
SMILESCc1cc2nn1Cn1nc(cc1C)CN(CCCCCO)Cc1cc(C)n(n1)Cn1nc(cc1C)CN(CCCCCO)C2
InChIInChI=1S/C32H50N10O2/c1-25-15-29-19-37(11-7-5-9-13-43)20-31-17-27(3)41(35-31)24-42-28(4)18-32(36-42)22-38(12-8-6-10-14-44)21-30-16-26(2)40(34-30)23-39(25)33-29/h15-18,43-44H,5-14,19-24H2,1-4H3
InChIKeyJZVDKEFHEPWEAG-UHFFFAOYSA-N
XLogP3.36
TPSA118.22 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.82
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-[20-(5-hydroxypentyl)-4,12,16,24-tetramethyl-1,3,8,13,15,20,25,26,27,28-decazapentacyclo[20.2.1.13,6.110,13.115,18]octacosa-4,6(28),10(27),11,16,18(26),22(25),23-octaen-8-yl]pentan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[20-(5-hydroxypentyl)-4,12,16,24-tetramethyl-1,3,8,13,15,20,25,26,27,28-decazapentacyclo[20.2.1.13,6.110,13.115,18]octacosa-4,6(28),10(27),11,16,18(26),22(25),23-octaen-8-yl]pentan-1-ol?
The IUPAC name of 5-[20-(5-hydroxypentyl)-4,12,16,24-tetramethyl-1,3,8,13,15,20,25,26,27,28-decazapentacyclo[20.2.1.13,6.110,13.115,18]octacosa-4,6(28),10(27),11,16,18(26),22(25),23-octaen-8-yl]pentan-1-ol (CID 177461601) is 5-[20-(5-hydroxypentyl)-4,12,16,24-tetramethyl-1,3,8,13,15,20,25,26,27,28-decazapentacyclo[20.2.1.13,6.110,13.115,18]octacosa-4,6(28),10(27),11,16,18(26),22(25),23-octaen-8-yl]pentan-1-ol.
What is the SMILES notation for 5-[20-(5-hydroxypentyl)-4,12,16,24-tetramethyl-1,3,8,13,15,20,25,26,27,28-decazapentacyclo[20.2.1.13,6.110,13.115,18]octacosa-4,6(28),10(27),11,16,18(26),22(25),23-octaen-8-yl]pentan-1-ol?
The canonical SMILES for 5-[20-(5-hydroxypentyl)-4,12,16,24-tetramethyl-1,3,8,13,15,20,25,26,27,28-decazapentacyclo[20.2.1.13,6.110,13.115,18]octacosa-4,6(28),10(27),11,16,18(26),22(25),23-octaen-8-yl]pentan-1-ol is Cc1cc2nn1Cn1nc(cc1C)CN(CCCCCO)Cc1cc(C)n(n1)Cn1nc(cc1C)CN(CCCCCO)C2.
What is the InChIKey of 5-[20-(5-hydroxypentyl)-4,12,16,24-tetramethyl-1,3,8,13,15,20,25,26,27,28-decazapentacyclo[20.2.1.13,6.110,13.115,18]octacosa-4,6(28),10(27),11,16,18(26),22(25),23-octaen-8-yl]pentan-1-ol?
The InChIKey is JZVDKEFHEPWEAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H50N10O2/c1-25-15-29-19-37(11-7-5-9-13-43)20-31-17-27(3)41(35-31)24-42-28(4)18-32(36-42)22-38(12-8-6-10-14-44)21-30-16-26(2)40(34-30)23-39(25)33-29/h15-18,43-44H,5-14,19-24H2,1-4H3.
What are the key properties of 5-[20-(5-hydroxypentyl)-4,12,16,24-tetramethyl-1,3,8,13,15,20,25,26,27,28-decazapentacyclo[20.2.1.13,6.110,13.115,18]octacosa-4,6(28),10(27),11,16,18(26),22(25),23-octaen-8-yl]pentan-1-ol?
5-[20-(5-hydroxypentyl)-4,12,16,24-tetramethyl-1,3,8,13,15,20,25,26,27,28-decazapentacyclo[20.2.1.13,6.110,13.115,18]octacosa-4,6(28),10(27),11,16,18(26),22(25),23-octaen-8-yl]pentan-1-ol has a molecular weight of 606.82 g/mol, XLogP of 3.36, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[20-(5-hydroxypentyl)-4,12,16,24-tetramethyl-1,3,8,13,15,20,25,26,27,28-decazapentacyclo[20.2.1.13,6.110,13.115,18]octacosa-4,6(28),10(27),11,16,18(26),22(25),23-octaen-8-yl]pentan-1-ol is sourced from PubChem (CID 177461601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).