1-[5-[[8-(diaminomethyl)-12-hydroxy-2,17-diazatetracyclo[15.2.1.04,19.06,11]icosa-1(20),3,6(11),7,9,18-hexaen-13-yn-16-yl]oxy]-2,4-dihydroxyphenyl]-5,7-dihydroxy-4-pentyldecan-3-one

C40H52N4O7 — CID 162835245

About 1-[5-[[8-(diaminomethyl)-12-hydroxy-2,17-diazatetracyclo[15.2.1.04,19.06,11]icosa-1(20),3,6(11),7,9,18-hexaen-13-yn-16-yl]oxy]-2,4-dihydroxyphenyl]-5,7-dihydroxy-4-pentyldecan-3-one

1-[5-[[8-(diaminomethyl)-12-hydroxy-2,17-diazatetracyclo[15.2.1.04,19.06,11]icosa-1(20),3,6(11),7,9,18-hexaen-13-yn-16-yl]oxy]-2,4-dihydroxyphenyl]-5,7-dihydroxy-4-pentyldecan-3-one (PubChem CID 162835245) has the molecular formula C40H52N4O7 and a molecular weight of 700.88 g/mol. Its IUPAC name is 1-[5-[[8-(diaminomethyl)-12-hydroxy-2,17-diazatetracyclo[15.2.1.04,19.06,11]icosa-1(20),3,6(11),7,9,18-hexaen-13-yn-16-yl]oxy]-2,4-dihydroxyphenyl]-5,7-dihydroxy-4-pentyldecan-3-one.

Molecular Properties

• Compound Name: 1-[5-[[8-(diaminomethyl)-12-hydroxy-2,17-diazatetracyclo[15.2.1.04,19.06,11]icosa-1(20),3,6(11),7,9,18-hexaen-13-yn-16-yl]oxy]-2,4-dihydroxyphenyl]-5,7-dihydroxy-4-pentyldecan-3-one
• PubChem CID: 162835245
• Molecular Formula: C40H52N4O7
• Molecular Weight: 700.88 g/mol
• Exact Mass: 700.38
• IUPAC Name: 1-[5-[[8-(diaminomethyl)-12-hydroxy-2,17-diazatetracyclo[15.2.1.04,19.06,11]icosa-1(20),3,6(11),7,9,18-hexaen-13-yn-16-yl]oxy]-2,4-dihydroxyphenyl]-5,7-dihydroxy-4-pentyldecan-3-one
• SMILES: CCCCCC(C(=O)CCc1cc(OC2CC#CC(O)c3ccc(C(N)N)cc3Cc3c[nH]c4cn2cc34)c(O)cc1O)C(O)CC(O)CCC
• InChI: InChI=1S/C40H52N4O7/c1-3-5-6-9-30(36(49)19-28(45)8-4-2)34(47)15-13-24-18-38(37(50)20-35(24)48)51-39-11-7-10-33(46)29-14-12-25(40(41)42)16-26(29)17-27-21-43-32-23-44(39)22-31(27)32/h12,14,16,18,20-23,28,30,33,36,39-40,43,45-46,48-50H,3-6,8-9,11,13,15,17,19,41-42H2,1-2H3
• InChIKey: JHAKFTDSNBZRHN-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 200.21 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	700.88
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[8-(diaminomethyl)-12-hydroxy-2,17-diazatetracyclo[15.2.1.04,19.06,11]icosa-1(20),3,6(11),7,9,18-hexaen-13-yn-16-yl]oxy]-2,4-dihydroxyphenyl]-5,7-dihydroxy-4-pentyldecan-3-one?

The IUPAC name of 1-[5-[[8-(diaminomethyl)-12-hydroxy-2,17-diazatetracyclo[15.2.1.04,19.06,11]icosa-1(20),3,6(11),7,9,18-hexaen-13-yn-16-yl]oxy]-2,4-dihydroxyphenyl]-5,7-dihydroxy-4-pentyldecan-3-one (CID 162835245) is 1-[5-[[8-(diaminomethyl)-12-hydroxy-2,17-diazatetracyclo[15.2.1.04,19.06,11]icosa-1(20),3,6(11),7,9,18-hexaen-13-yn-16-yl]oxy]-2,4-dihydroxyphenyl]-5,7-dihydroxy-4-pentyldecan-3-one.

What is the SMILES notation for 1-[5-[[8-(diaminomethyl)-12-hydroxy-2,17-diazatetracyclo[15.2.1.04,19.06,11]icosa-1(20),3,6(11),7,9,18-hexaen-13-yn-16-yl]oxy]-2,4-dihydroxyphenyl]-5,7-dihydroxy-4-pentyldecan-3-one?

The canonical SMILES for 1-[5-[[8-(diaminomethyl)-12-hydroxy-2,17-diazatetracyclo[15.2.1.04,19.06,11]icosa-1(20),3,6(11),7,9,18-hexaen-13-yn-16-yl]oxy]-2,4-dihydroxyphenyl]-5,7-dihydroxy-4-pentyldecan-3-one is CCCCCC(C(=O)CCc1cc(OC2CC#CC(O)c3ccc(C(N)N)cc3Cc3c[nH]c4cn2cc34)c(O)cc1O)C(O)CC(O)CCC.

What is the InChIKey of 1-[5-[[8-(diaminomethyl)-12-hydroxy-2,17-diazatetracyclo[15.2.1.04,19.06,11]icosa-1(20),3,6(11),7,9,18-hexaen-13-yn-16-yl]oxy]-2,4-dihydroxyphenyl]-5,7-dihydroxy-4-pentyldecan-3-one?

The InChIKey is JHAKFTDSNBZRHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H52N4O7/c1-3-5-6-9-30(36(49)19-28(45)8-4-2)34(47)15-13-24-18-38(37(50)20-35(24)48)51-39-11-7-10-33(46)29-14-12-25(40(41)42)16-26(29)17-27-21-43-32-23-44(39)22-31(27)32/h12,14,16,18,20-23,28,30,33,36,39-40,43,45-46,48-50H,3-6,8-9,11,13,15,17,19,41-42H2,1-2H3.

What are the key properties of 1-[5-[[8-(diaminomethyl)-12-hydroxy-2,17-diazatetracyclo[15.2.1.04,19.06,11]icosa-1(20),3,6(11),7,9,18-hexaen-13-yn-16-yl]oxy]-2,4-dihydroxyphenyl]-5,7-dihydroxy-4-pentyldecan-3-one?

1-[5-[[8-(diaminomethyl)-12-hydroxy-2,17-diazatetracyclo[15.2.1.04,19.06,11]icosa-1(20),3,6(11),7,9,18-hexaen-13-yn-16-yl]oxy]-2,4-dihydroxyphenyl]-5,7-dihydroxy-4-pentyldecan-3-one has a molecular weight of 700.88 g/mol, XLogP of 5.52, 16 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[[8-(diaminomethyl)-12-hydroxy-2,17-diazatetracyclo[15.2.1.04,19.06,11]icosa-1(20),3,6(11),7,9,18-hexaen-13-yn-16-yl]oxy]-2,4-dihydroxyphenyl]-5,7-dihydroxy-4-pentyldecan-3-one is sourced from PubChem (CID 162835245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).