[2-(3-aminopropylamino)-2-oxoethyl] 2-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,32,35-trihydroxy-19-[[4-hydroxy-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylate

C90H105Cl3N12O27 — CID 123895164

About [2-(3-aminopropylamino)-2-oxoethyl] 2-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,32,35-trihydroxy-19-[[4-hydroxy-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylate

[2-(3-aminopropylamino)-2-oxoethyl] 2-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,32,35-trihydroxy-19-[[4-hydroxy-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylate (PubChem CID 123895164) has the molecular formula C90H105Cl3N12O27 and a molecular weight of 1893.25 g/mol. Its IUPAC name is [2-(3-aminopropylamino)-2-oxoethyl] 2-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,32,35-trihydroxy-19-[[4-hydroxy-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylate.

Molecular Properties

• Compound Name: [2-(3-aminopropylamino)-2-oxoethyl] 2-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,32,35-trihydroxy-19-[[4-hydroxy-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylate
• PubChem CID: 123895164
• Molecular Formula: C90H105Cl3N12O27
• Molecular Weight: 1893.25 g/mol
• Exact Mass: 1890.63
• IUPAC Name: [2-(3-aminopropylamino)-2-oxoethyl] 2-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,32,35-trihydroxy-19-[[4-hydroxy-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylate
• SMILES: CNC(CC(C)O)C(=O)NC1C(=O)NC(CC(N)=O)C(=O)NC2C(=O)NC3C(=O)NC(C(=O)NC(C(=O)OCC(=O)NCCCN)c4cccc(O)c4-c4cc3ccc4O)C(OC3CC(C)(N)C(O)C(C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC2OC(CO)C(O)C(O)C2OC2CC(C)(NCc3ccc(-c4ccc(Cl)cc4)cc3)C(O)C(C)O2)Oc2ccc(cc2Cl)C1O
• InChI: InChI=1S/C90H105Cl3N12O27/c1-39(107)27-54(97-6)81(117)104-71-73(112)46-18-23-58(52(92)29-46)127-60-31-48-32-61(77(60)132-88-78(75(114)74(113)62(37-106)129-88)131-66-35-90(5,80(116)41(3)126-66)99-36-42-11-13-43(14-12-42)44-15-20-49(91)21-16-44)128-59-24-19-47(30-53(59)93)76(130-65-34-89(4,96)79(115)40(2)125-65)72-86(122)103-70(87(123)124-38-64(111)98-26-8-25-94)50-9-7-10-57(109)67(50)51-28-45(17-22-56(51)108)68(83(119)105-72)102-84(120)69(48)101-82(118)55(33-63(95)110)100-85(71)121/h7,9-24,28-32,39-41,54-55,62,65-66,68-76,78-80,88,97,99,106-109,112-116H,8,25-27,33-38,94,96H2,1-6H3,(H2,95,110)(H,98,111)(H,100,121)(H,101,118)(H,102,120)(H,103,122)(H,104,117)(H,105,119)
• InChIKey: IIBKTGIWEFGUAE-UHFFFAOYSA-N
• XLogP: 2.44
• TPSA: 605.10 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 31
• Rotatable Bonds: 24
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1893.25
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(3-aminopropylamino)-2-oxoethyl] 2-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,32,35-trihydroxy-19-[[4-hydroxy-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylate?

The IUPAC name of [2-(3-aminopropylamino)-2-oxoethyl] 2-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,32,35-trihydroxy-19-[[4-hydroxy-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylate (CID 123895164) is [2-(3-aminopropylamino)-2-oxoethyl] 2-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,32,35-trihydroxy-19-[[4-hydroxy-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylate.

What is the SMILES notation for [2-(3-aminopropylamino)-2-oxoethyl] 2-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,32,35-trihydroxy-19-[[4-hydroxy-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylate?

The canonical SMILES for [2-(3-aminopropylamino)-2-oxoethyl] 2-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,32,35-trihydroxy-19-[[4-hydroxy-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylate is CNC(CC(C)O)C(=O)NC1C(=O)NC(CC(N)=O)C(=O)NC2C(=O)NC3C(=O)NC(C(=O)NC(C(=O)OCC(=O)NCCCN)c4cccc(O)c4-c4cc3ccc4O)C(OC3CC(C)(N)C(O)C(C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC2OC(CO)C(O)C(O)C2OC2CC(C)(NCc3ccc(-c4ccc(Cl)cc4)cc3)C(O)C(C)O2)Oc2ccc(cc2Cl)C1O.

What is the InChIKey of [2-(3-aminopropylamino)-2-oxoethyl] 2-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,32,35-trihydroxy-19-[[4-hydroxy-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylate?

The InChIKey is IIBKTGIWEFGUAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H105Cl3N12O27/c1-39(107)27-54(97-6)81(117)104-71-73(112)46-18-23-58(52(92)29-46)127-60-31-48-32-61(77(60)132-88-78(75(114)74(113)62(37-106)129-88)131-66-35-90(5,80(116)41(3)126-66)99-36-42-11-13-43(14-12-42)44-15-20-49(91)21-16-44)128-59-24-19-47(30-53(59)93)76(130-65-34-89(4,96)79(115)40(2)125-65)72-86(122)103-70(87(123)124-38-64(111)98-26-8-25-94)50-9-7-10-57(109)67(50)51-28-45(17-22-56(51)108)68(83(119)105-72)102-84(120)69(48)101-82(118)55(33-63(95)110)100-85(71)121/h7,9-24,28-32,39-41,54-55,62,65-66,68-76,78-80,88,97,99,106-109,112-116H,8,25-27,33-38,94,96H2,1-6H3,(H2,95,110)(H,98,111)(H,100,121)(H,101,118)(H,102,120)(H,103,122)(H,104,117)(H,105,119).

What are the key properties of [2-(3-aminopropylamino)-2-oxoethyl] 2-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,32,35-trihydroxy-19-[[4-hydroxy-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylate?

[2-(3-aminopropylamino)-2-oxoethyl] 2-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,32,35-trihydroxy-19-[[4-hydroxy-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylate has a molecular weight of 1893.25 g/mol, XLogP of 2.44, 24 rotatable bonds, 21 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3-aminopropylamino)-2-oxoethyl] 2-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-18,32,35-trihydroxy-19-[[4-hydroxy-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylate is sourced from PubChem (CID 123895164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).