40-amino-N-[2-[2-[3-(2-aminoethylamino)propylamino]ethylamino]-1-(3,5-dihydroxyphenyl)-2-oxoethyl]-5,15-dichloro-18,31,36,49-tetrahydroxy-22-(4-hydroxyphenyl)-21,24,27,41,43-pentaoxo-7,13,34-trioxa-20,23,26,42,44-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.135,39.010,25]henpentaconta-3,5,8(49),9,11,14,16,29,31,33(46),35,37,39(45),47,50-pentadecaene-19-carboxamide

C65H65Cl2N11O17 — CID 22835956

About 40-amino-N-[2-[2-[3-(2-aminoethylamino)propylamino]ethylamino]-1-(3,5-dihydroxyphenyl)-2-oxoethyl]-5,15-dichloro-18,31,36,49-tetrahydroxy-22-(4-hydroxyphenyl)-21,24,27,41,43-pentaoxo-7,13,34-trioxa-20,23,26,42,44-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.135,39.010,25]henpentaconta-3,5,8(49),9,11,14,16,29,31,33(46),35,37,39(45),47,50-pentadecaene-19-carboxamide

40-amino-N-[2-[2-[3-(2-aminoethylamino)propylamino]ethylamino]-1-(3,5-dihydroxyphenyl)-2-oxoethyl]-5,15-dichloro-18,31,36,49-tetrahydroxy-22-(4-hydroxyphenyl)-21,24,27,41,43-pentaoxo-7,13,34-trioxa-20,23,26,42,44-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.135,39.010,25]henpentaconta-3,5,8(49),9,11,14,16,29,31,33(46),35,37,39(45),47,50-pentadecaene-19-carboxamide (PubChem CID 22835956) has the molecular formula C65H65Cl2N11O17 and a molecular weight of 1343.20 g/mol. Its IUPAC name is 40-amino-N-[2-[2-[3-(2-aminoethylamino)propylamino]ethylamino]-1-(3,5-dihydroxyphenyl)-2-oxoethyl]-5,15-dichloro-18,31,36,49-tetrahydroxy-22-(4-hydroxyphenyl)-21,24,27,41,43-pentaoxo-7,13,34-trioxa-20,23,26,42,44-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.135,39.010,25]henpentaconta-3,5,8(49),9,11,14,16,29,31,33(46),35,37,39(45),47,50-pentadecaene-19-carboxamide.

Molecular Properties

• Compound Name: 40-amino-N-[2-[2-[3-(2-aminoethylamino)propylamino]ethylamino]-1-(3,5-dihydroxyphenyl)-2-oxoethyl]-5,15-dichloro-18,31,36,49-tetrahydroxy-22-(4-hydroxyphenyl)-21,24,27,41,43-pentaoxo-7,13,34-trioxa-20,23,26,42,44-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.135,39.010,25]henpentaconta-3,5,8(49),9,11,14,16,29,31,33(46),35,37,39(45),47,50-pentadecaene-19-carboxamide
• PubChem CID: 22835956
• Molecular Formula: C65H65Cl2N11O17
• Molecular Weight: 1343.20 g/mol
• Exact Mass: 1341.39
• IUPAC Name: 40-amino-N-[2-[2-[3-(2-aminoethylamino)propylamino]ethylamino]-1-(3,5-dihydroxyphenyl)-2-oxoethyl]-5,15-dichloro-18,31,36,49-tetrahydroxy-22-(4-hydroxyphenyl)-21,24,27,41,43-pentaoxo-7,13,34-trioxa-20,23,26,42,44-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.135,39.010,25]henpentaconta-3,5,8(49),9,11,14,16,29,31,33(46),35,37,39(45),47,50-pentadecaene-19-carboxamide
• SMILES: NCCNCCCNCCNC(=O)C(NC(=O)C1NC(=O)C(c2ccc(O)cc2)NC(=O)C2NC(=O)C3NC(=O)C(Cc4ccc(c(Cl)c4)Oc4cc2cc(c4O)Oc2ccc(cc2Cl)C1O)NC(=O)C(N)c1ccc(O)c(c1)Oc1cc(O)cc3c1)c1cc(O)cc(O)c1
• InChI: InChI=1S/C65H65Cl2N11O17/c66-42-18-30-2-10-46(42)94-49-26-36-27-50(58(49)85)95-47-11-6-33(24-43(47)67)57(84)56(65(92)76-53(34-20-38(80)28-39(81)21-34)61(88)72-17-16-71-14-1-13-70-15-12-68)78-62(89)52(31-3-7-37(79)8-4-31)75-64(91)55(36)77-63(90)54-35-22-40(82)29-41(23-35)93-48-25-32(5-9-45(48)83)51(69)60(87)73-44(19-30)59(86)74-54/h2-11,18,20-29,44,51-57,70-71,79-85H,1,12-17,19,68-69H2,(H,72,88)(H,73,87)(H,74,86)(H,75,91)(H,76,92)(H,77,90)(H,78,89)
• InChIKey: KSZOZKSFSJKSQD-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 449.10 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 21
• Rotatable Bonds: 14
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1343.20
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 40-amino-N-[2-[2-[3-(2-aminoethylamino)propylamino]ethylamino]-1-(3,5-dihydroxyphenyl)-2-oxoethyl]-5,15-dichloro-18,31,36,49-tetrahydroxy-22-(4-hydroxyphenyl)-21,24,27,41,43-pentaoxo-7,13,34-trioxa-20,23,26,42,44-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.135,39.010,25]henpentaconta-3,5,8(49),9,11,14,16,29,31,33(46),35,37,39(45),47,50-pentadecaene-19-carboxamide?

The IUPAC name of 40-amino-N-[2-[2-[3-(2-aminoethylamino)propylamino]ethylamino]-1-(3,5-dihydroxyphenyl)-2-oxoethyl]-5,15-dichloro-18,31,36,49-tetrahydroxy-22-(4-hydroxyphenyl)-21,24,27,41,43-pentaoxo-7,13,34-trioxa-20,23,26,42,44-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.135,39.010,25]henpentaconta-3,5,8(49),9,11,14,16,29,31,33(46),35,37,39(45),47,50-pentadecaene-19-carboxamide (CID 22835956) is 40-amino-N-[2-[2-[3-(2-aminoethylamino)propylamino]ethylamino]-1-(3,5-dihydroxyphenyl)-2-oxoethyl]-5,15-dichloro-18,31,36,49-tetrahydroxy-22-(4-hydroxyphenyl)-21,24,27,41,43-pentaoxo-7,13,34-trioxa-20,23,26,42,44-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.135,39.010,25]henpentaconta-3,5,8(49),9,11,14,16,29,31,33(46),35,37,39(45),47,50-pentadecaene-19-carboxamide.

What is the SMILES notation for 40-amino-N-[2-[2-[3-(2-aminoethylamino)propylamino]ethylamino]-1-(3,5-dihydroxyphenyl)-2-oxoethyl]-5,15-dichloro-18,31,36,49-tetrahydroxy-22-(4-hydroxyphenyl)-21,24,27,41,43-pentaoxo-7,13,34-trioxa-20,23,26,42,44-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.135,39.010,25]henpentaconta-3,5,8(49),9,11,14,16,29,31,33(46),35,37,39(45),47,50-pentadecaene-19-carboxamide?

The canonical SMILES for 40-amino-N-[2-[2-[3-(2-aminoethylamino)propylamino]ethylamino]-1-(3,5-dihydroxyphenyl)-2-oxoethyl]-5,15-dichloro-18,31,36,49-tetrahydroxy-22-(4-hydroxyphenyl)-21,24,27,41,43-pentaoxo-7,13,34-trioxa-20,23,26,42,44-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.135,39.010,25]henpentaconta-3,5,8(49),9,11,14,16,29,31,33(46),35,37,39(45),47,50-pentadecaene-19-carboxamide is NCCNCCCNCCNC(=O)C(NC(=O)C1NC(=O)C(c2ccc(O)cc2)NC(=O)C2NC(=O)C3NC(=O)C(Cc4ccc(c(Cl)c4)Oc4cc2cc(c4O)Oc2ccc(cc2Cl)C1O)NC(=O)C(N)c1ccc(O)c(c1)Oc1cc(O)cc3c1)c1cc(O)cc(O)c1.

What is the InChIKey of 40-amino-N-[2-[2-[3-(2-aminoethylamino)propylamino]ethylamino]-1-(3,5-dihydroxyphenyl)-2-oxoethyl]-5,15-dichloro-18,31,36,49-tetrahydroxy-22-(4-hydroxyphenyl)-21,24,27,41,43-pentaoxo-7,13,34-trioxa-20,23,26,42,44-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.135,39.010,25]henpentaconta-3,5,8(49),9,11,14,16,29,31,33(46),35,37,39(45),47,50-pentadecaene-19-carboxamide?

The InChIKey is KSZOZKSFSJKSQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H65Cl2N11O17/c66-42-18-30-2-10-46(42)94-49-26-36-27-50(58(49)85)95-47-11-6-33(24-43(47)67)57(84)56(65(92)76-53(34-20-38(80)28-39(81)21-34)61(88)72-17-16-71-14-1-13-70-15-12-68)78-62(89)52(31-3-7-37(79)8-4-31)75-64(91)55(36)77-63(90)54-35-22-40(82)29-41(23-35)93-48-25-32(5-9-45(48)83)51(69)60(87)73-44(19-30)59(86)74-54/h2-11,18,20-29,44,51-57,70-71,79-85H,1,12-17,19,68-69H2,(H,72,88)(H,73,87)(H,74,86)(H,75,91)(H,76,92)(H,77,90)(H,78,89).

What are the key properties of 40-amino-N-[2-[2-[3-(2-aminoethylamino)propylamino]ethylamino]-1-(3,5-dihydroxyphenyl)-2-oxoethyl]-5,15-dichloro-18,31,36,49-tetrahydroxy-22-(4-hydroxyphenyl)-21,24,27,41,43-pentaoxo-7,13,34-trioxa-20,23,26,42,44-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.135,39.010,25]henpentaconta-3,5,8(49),9,11,14,16,29,31,33(46),35,37,39(45),47,50-pentadecaene-19-carboxamide?

40-amino-N-[2-[2-[3-(2-aminoethylamino)propylamino]ethylamino]-1-(3,5-dihydroxyphenyl)-2-oxoethyl]-5,15-dichloro-18,31,36,49-tetrahydroxy-22-(4-hydroxyphenyl)-21,24,27,41,43-pentaoxo-7,13,34-trioxa-20,23,26,42,44-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.135,39.010,25]henpentaconta-3,5,8(49),9,11,14,16,29,31,33(46),35,37,39(45),47,50-pentadecaene-19-carboxamide has a molecular weight of 1343.20 g/mol, XLogP of 3.56, 14 rotatable bonds, 18 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 40-amino-N-[2-[2-[3-(2-aminoethylamino)propylamino]ethylamino]-1-(3,5-dihydroxyphenyl)-2-oxoethyl]-5,15-dichloro-18,31,36,49-tetrahydroxy-22-(4-hydroxyphenyl)-21,24,27,41,43-pentaoxo-7,13,34-trioxa-20,23,26,42,44-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.135,39.010,25]henpentaconta-3,5,8(49),9,11,14,16,29,31,33(46),35,37,39(45),47,50-pentadecaene-19-carboxamide is sourced from PubChem (CID 22835956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).