[1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-4-hydroxy-1-oxobutan-2-yl] (1S,2R,19R,22S,34S,37R,40R,52S)-22-amino-64-[1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-4-hydroxy-1-oxobutan-2-yl]oxy-5,15-dichloro-2,26,31,44,47,49-hexahydroxy-21,35,38,54,56,59-hexaoxo-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxylate

C86H105Cl2N15O22 — CID 135690048

About [1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-4-hydroxy-1-oxobutan-2-yl] (1S,2R,19R,22S,34S,37R,40R,52S)-22-amino-64-[1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-4-hydroxy-1-oxobutan-2-yl]oxy-5,15-dichloro-2,26,31,44,47,49-hexahydroxy-21,35,38,54,56,59-hexaoxo-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxylate

[1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-4-hydroxy-1-oxobutan-2-yl] (1S,2R,19R,22S,34S,37R,40R,52S)-22-amino-64-[1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-4-hydroxy-1-oxobutan-2-yl]oxy-5,15-dichloro-2,26,31,44,47,49-hexahydroxy-21,35,38,54,56,59-hexaoxo-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxylate (PubChem CID 135690048) has the molecular formula C86H105Cl2N15O22 and a molecular weight of 1771.78 g/mol. Its IUPAC name is [1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-4-hydroxy-1-oxobutan-2-yl] (1S,2R,19R,22S,34S,37R,40R,52S)-22-amino-64-[1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-4-hydroxy-1-oxobutan-2-yl]oxy-5,15-dichloro-2,26,31,44,47,49-hexahydroxy-21,35,38,54,56,59-hexaoxo-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxylate.

Molecular Properties

• Compound Name: [1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-4-hydroxy-1-oxobutan-2-yl] (1S,2R,19R,22S,34S,37R,40R,52S)-22-amino-64-[1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-4-hydroxy-1-oxobutan-2-yl]oxy-5,15-dichloro-2,26,31,44,47,49-hexahydroxy-21,35,38,54,56,59-hexaoxo-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxylate
• PubChem CID: 135690048
• Molecular Formula: C86H105Cl2N15O22
• Molecular Weight: 1771.78 g/mol
• Exact Mass: 1769.69
• IUPAC Name: [1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-4-hydroxy-1-oxobutan-2-yl] (1S,2R,19R,22S,34S,37R,40R,52S)-22-amino-64-[1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-4-hydroxy-1-oxobutan-2-yl]oxy-5,15-dichloro-2,26,31,44,47,49-hexahydroxy-21,35,38,54,56,59-hexaoxo-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxylate
• SMILES: NCCCNCCCCNCCCNC(=O)C(CCO)OC(=O)[C@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@@H](Cc5ccc(c(Cl)c5)Oc5cc3cc(c5OC(CCO)C(=O)NCCCNCCCCNCCCN)Oc3ccc(cc3Cl)[C@H]2O)NC(=O)[C@@H](N)c2ccc(O)c(c2)Oc2cc(O)cc4c2)c2ccc(O)c(c2)-c2c(O)cc(O)cc21
• InChI: InChI=1S/C86H105Cl2N15O22/c87-56-33-45-9-15-62(56)122-67-40-50-41-68(77(67)124-64(17-31-104)79(113)96-29-7-27-94-23-3-1-21-92-25-5-19-89)123-63-16-12-48(38-57(63)88)76(111)75-85(119)102-74(86(120)125-65(18-32-105)80(114)97-30-8-28-95-24-4-2-22-93-26-6-20-90)55-43-52(107)44-61(110)69(55)54-37-47(11-13-59(54)108)71(82(116)103-75)100-84(118)73(50)101-83(117)72-49-35-51(106)42-53(36-49)121-66-39-46(10-14-60(66)109)70(91)81(115)98-58(34-45)78(112)99-72/h9-16,33,35-44,58,64-65,70-76,92-95,104-111H,1-8,17-32,34,89-91H2,(H,96,113)(H,97,114)(H,98,115)(H,99,112)(H,100,118)(H,101,117)(H,102,119)(H,103,116)/t58-,64?,65?,70+,71-,72+,73-,74+,75+,76-/m1/s1
• InChIKey: VEGKNQNGUYABAZ-DMAHLZHMSA-N
• XLogP: 3.25
• TPSA: 584.04 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 29
• Rotatable Bonds: 34
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1771.78
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-4-hydroxy-1-oxobutan-2-yl] (1S,2R,19R,22S,34S,37R,40R,52S)-22-amino-64-[1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-4-hydroxy-1-oxobutan-2-yl]oxy-5,15-dichloro-2,26,31,44,47,49-hexahydroxy-21,35,38,54,56,59-hexaoxo-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxylate?

The IUPAC name of [1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-4-hydroxy-1-oxobutan-2-yl] (1S,2R,19R,22S,34S,37R,40R,52S)-22-amino-64-[1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-4-hydroxy-1-oxobutan-2-yl]oxy-5,15-dichloro-2,26,31,44,47,49-hexahydroxy-21,35,38,54,56,59-hexaoxo-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxylate (CID 135690048) is [1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-4-hydroxy-1-oxobutan-2-yl] (1S,2R,19R,22S,34S,37R,40R,52S)-22-amino-64-[1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-4-hydroxy-1-oxobutan-2-yl]oxy-5,15-dichloro-2,26,31,44,47,49-hexahydroxy-21,35,38,54,56,59-hexaoxo-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxylate.

What is the SMILES notation for [1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-4-hydroxy-1-oxobutan-2-yl] (1S,2R,19R,22S,34S,37R,40R,52S)-22-amino-64-[1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-4-hydroxy-1-oxobutan-2-yl]oxy-5,15-dichloro-2,26,31,44,47,49-hexahydroxy-21,35,38,54,56,59-hexaoxo-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxylate?

The canonical SMILES for [1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-4-hydroxy-1-oxobutan-2-yl] (1S,2R,19R,22S,34S,37R,40R,52S)-22-amino-64-[1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-4-hydroxy-1-oxobutan-2-yl]oxy-5,15-dichloro-2,26,31,44,47,49-hexahydroxy-21,35,38,54,56,59-hexaoxo-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxylate is NCCCNCCCCNCCCNC(=O)C(CCO)OC(=O)[C@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@@H](Cc5ccc(c(Cl)c5)Oc5cc3cc(c5OC(CCO)C(=O)NCCCNCCCCNCCCN)Oc3ccc(cc3Cl)[C@H]2O)NC(=O)[C@@H](N)c2ccc(O)c(c2)Oc2cc(O)cc4c2)c2ccc(O)c(c2)-c2c(O)cc(O)cc21.

What is the InChIKey of [1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-4-hydroxy-1-oxobutan-2-yl] (1S,2R,19R,22S,34S,37R,40R,52S)-22-amino-64-[1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-4-hydroxy-1-oxobutan-2-yl]oxy-5,15-dichloro-2,26,31,44,47,49-hexahydroxy-21,35,38,54,56,59-hexaoxo-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxylate?

The InChIKey is VEGKNQNGUYABAZ-DMAHLZHMSA-N. The full InChI is InChI=1S/C86H105Cl2N15O22/c87-56-33-45-9-15-62(56)122-67-40-50-41-68(77(67)124-64(17-31-104)79(113)96-29-7-27-94-23-3-1-21-92-25-5-19-89)123-63-16-12-48(38-57(63)88)76(111)75-85(119)102-74(86(120)125-65(18-32-105)80(114)97-30-8-28-95-24-4-2-22-93-26-6-20-90)55-43-52(107)44-61(110)69(55)54-37-47(11-13-59(54)108)71(82(116)103-75)100-84(118)73(50)101-83(117)72-49-35-51(106)42-53(36-49)121-66-39-46(10-14-60(66)109)70(91)81(115)98-58(34-45)78(112)99-72/h9-16,33,35-44,58,64-65,70-76,92-95,104-111H,1-8,17-32,34,89-91H2,(H,96,113)(H,97,114)(H,98,115)(H,99,112)(H,100,118)(H,101,117)(H,102,119)(H,103,116)/t58-,64?,65?,70+,71-,72+,73-,74+,75+,76-/m1/s1.

What are the key properties of [1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-4-hydroxy-1-oxobutan-2-yl] (1S,2R,19R,22S,34S,37R,40R,52S)-22-amino-64-[1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-4-hydroxy-1-oxobutan-2-yl]oxy-5,15-dichloro-2,26,31,44,47,49-hexahydroxy-21,35,38,54,56,59-hexaoxo-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxylate?

[1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-4-hydroxy-1-oxobutan-2-yl] (1S,2R,19R,22S,34S,37R,40R,52S)-22-amino-64-[1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-4-hydroxy-1-oxobutan-2-yl]oxy-5,15-dichloro-2,26,31,44,47,49-hexahydroxy-21,35,38,54,56,59-hexaoxo-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxylate has a molecular weight of 1771.78 g/mol, XLogP of 3.25, 34 rotatable bonds, 23 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-4-hydroxy-1-oxobutan-2-yl] (1S,2R,19R,22S,34S,37R,40R,52S)-22-amino-64-[1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-4-hydroxy-1-oxobutan-2-yl]oxy-5,15-dichloro-2,26,31,44,47,49-hexahydroxy-21,35,38,54,56,59-hexaoxo-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxylate is sourced from PubChem (CID 135690048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).