(1S,2R,19R,22S,34S,37R,40R,52S)-22-amino-5,15-dichloro-48-[(4-decyl-4-methylpiperazin-4-ium-1-yl)methyl]-N-[3-(dimethylamino)propyl]-2,26,31,44,47,49,64-heptahydroxy-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),42,44,46,48,50,62,65-henicosaene-52-carboxamide

C79H90Cl2N11O17+ — CID 135802310

About (1S,2R,19R,22S,34S,37R,40R,52S)-22-amino-5,15-dichloro-48-[(4-decyl-4-methylpiperazin-4-ium-1-yl)methyl]-N-[3-(dimethylamino)propyl]-2,26,31,44,47,49,64-heptahydroxy-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),42,44,46,48,50,62,65-henicosaene-52-carboxamide

(1S,2R,19R,22S,34S,37R,40R,52S)-22-amino-5,15-dichloro-48-[(4-decyl-4-methylpiperazin-4-ium-1-yl)methyl]-N-[3-(dimethylamino)propyl]-2,26,31,44,47,49,64-heptahydroxy-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),42,44,46,48,50,62,65-henicosaene-52-carboxamide (PubChem CID 135802310) has the molecular formula C79H90Cl2N11O17+ and a molecular weight of 1536.55 g/mol. Its IUPAC name is (1S,2R,19R,22S,34S,37R,40R,52S)-22-amino-5,15-dichloro-48-[(4-decyl-4-methylpiperazin-4-ium-1-yl)methyl]-N-[3-(dimethylamino)propyl]-2,26,31,44,47,49,64-heptahydroxy-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),42,44,46,48,50,62,65-henicosaene-52-carboxamide.

Molecular Properties

• Compound Name: (1S,2R,19R,22S,34S,37R,40R,52S)-22-amino-5,15-dichloro-48-[(4-decyl-4-methylpiperazin-4-ium-1-yl)methyl]-N-[3-(dimethylamino)propyl]-2,26,31,44,47,49,64-heptahydroxy-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),42,44,46,48,50,62,65-henicosaene-52-carboxamide
• PubChem CID: 135802310
• Molecular Formula: C79H90Cl2N11O17+
• Molecular Weight: 1536.55 g/mol
• Exact Mass: 1534.59
• IUPAC Name: (1S,2R,19R,22S,34S,37R,40R,52S)-22-amino-5,15-dichloro-48-[(4-decyl-4-methylpiperazin-4-ium-1-yl)methyl]-N-[3-(dimethylamino)propyl]-2,26,31,44,47,49,64-heptahydroxy-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),42,44,46,48,50,62,65-henicosaene-52-carboxamide
• SMILES: CCCCCCCCCC[N+]1(C)CCN(Cc2c(O)cc3c(c2O)-c2cc(ccc2O)[C@H]2NC(=O)[C@@H]4NC(=O)[C@H]5NC(=O)[C@@H](Cc6ccc(c(Cl)c6)Oc6cc4cc(c6O)Oc4ccc(cc4Cl)[C@@H](O)[C@H](NC2=O)C(=O)N[C@@H]3C(=O)NCCCN(C)C)NC(=O)[C@@H](N)c2ccc(O)c(c2)Oc2cc(O)cc5c2)CC1
• InChI: InChI=1S/C79H89Cl2N11O17/c1-5-6-7-8-9-10-11-12-26-92(4)27-24-91(25-28-92)40-51-57(96)39-50-63(71(51)98)49-33-43(16-18-55(49)94)65-76(103)89-69(79(106)88-68(50)75(102)83-22-13-23-90(2)3)70(97)44-17-21-59(53(81)34-44)109-62-37-46-36-61(72(62)99)108-58-20-14-41(29-52(58)80)30-54-73(100)85-66(77(104)87-67(46)78(105)86-65)45-31-47(93)38-48(32-45)107-60-35-42(15-19-56(60)95)64(82)74(101)84-54/h14-21,29,31-39,54,64-70,97H,5-13,22-28,30,40,82H2,1-4H3,(H12-,83,84,85,86,87,88,89,93,94,95,96,98,99,100,101,102,103,104,105,106)/p+1/t54-,64+,65-,66+,67-,68+,69+,70-/m1/s1
• InChIKey: ODUYEHUFDLHZFR-IXCZOSAISA-O
• XLogP: 8.37
• TPSA: 405.50 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 20
• Rotatable Bonds: 16
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1536.55
LogP ≤ 5	8.37
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2R,19R,22S,34S,37R,40R,52S)-22-amino-5,15-dichloro-48-[(4-decyl-4-methylpiperazin-4-ium-1-yl)methyl]-N-[3-(dimethylamino)propyl]-2,26,31,44,47,49,64-heptahydroxy-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),42,44,46,48,50,62,65-henicosaene-52-carboxamide?

The IUPAC name of (1S,2R,19R,22S,34S,37R,40R,52S)-22-amino-5,15-dichloro-48-[(4-decyl-4-methylpiperazin-4-ium-1-yl)methyl]-N-[3-(dimethylamino)propyl]-2,26,31,44,47,49,64-heptahydroxy-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),42,44,46,48,50,62,65-henicosaene-52-carboxamide (CID 135802310) is (1S,2R,19R,22S,34S,37R,40R,52S)-22-amino-5,15-dichloro-48-[(4-decyl-4-methylpiperazin-4-ium-1-yl)methyl]-N-[3-(dimethylamino)propyl]-2,26,31,44,47,49,64-heptahydroxy-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),42,44,46,48,50,62,65-henicosaene-52-carboxamide.

What is the SMILES notation for (1S,2R,19R,22S,34S,37R,40R,52S)-22-amino-5,15-dichloro-48-[(4-decyl-4-methylpiperazin-4-ium-1-yl)methyl]-N-[3-(dimethylamino)propyl]-2,26,31,44,47,49,64-heptahydroxy-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),42,44,46,48,50,62,65-henicosaene-52-carboxamide?

The canonical SMILES for (1S,2R,19R,22S,34S,37R,40R,52S)-22-amino-5,15-dichloro-48-[(4-decyl-4-methylpiperazin-4-ium-1-yl)methyl]-N-[3-(dimethylamino)propyl]-2,26,31,44,47,49,64-heptahydroxy-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),42,44,46,48,50,62,65-henicosaene-52-carboxamide is CCCCCCCCCC[N+]1(C)CCN(Cc2c(O)cc3c(c2O)-c2cc(ccc2O)[C@H]2NC(=O)[C@@H]4NC(=O)[C@H]5NC(=O)[C@@H](Cc6ccc(c(Cl)c6)Oc6cc4cc(c6O)Oc4ccc(cc4Cl)[C@@H](O)[C@H](NC2=O)C(=O)N[C@@H]3C(=O)NCCCN(C)C)NC(=O)[C@@H](N)c2ccc(O)c(c2)Oc2cc(O)cc5c2)CC1.

What is the InChIKey of (1S,2R,19R,22S,34S,37R,40R,52S)-22-amino-5,15-dichloro-48-[(4-decyl-4-methylpiperazin-4-ium-1-yl)methyl]-N-[3-(dimethylamino)propyl]-2,26,31,44,47,49,64-heptahydroxy-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),42,44,46,48,50,62,65-henicosaene-52-carboxamide?

The InChIKey is ODUYEHUFDLHZFR-IXCZOSAISA-O. The full InChI is InChI=1S/C79H89Cl2N11O17/c1-5-6-7-8-9-10-11-12-26-92(4)27-24-91(25-28-92)40-51-57(96)39-50-63(71(51)98)49-33-43(16-18-55(49)94)65-76(103)89-69(79(106)88-68(50)75(102)83-22-13-23-90(2)3)70(97)44-17-21-59(53(81)34-44)109-62-37-46-36-61(72(62)99)108-58-20-14-41(29-52(58)80)30-54-73(100)85-66(77(104)87-67(46)78(105)86-65)45-31-47(93)38-48(32-45)107-60-35-42(15-19-56(60)95)64(82)74(101)84-54/h14-21,29,31-39,54,64-70,97H,5-13,22-28,30,40,82H2,1-4H3,(H12-,83,84,85,86,87,88,89,93,94,95,96,98,99,100,101,102,103,104,105,106)/p+1/t54-,64+,65-,66+,67-,68+,69+,70-/m1/s1.

What are the key properties of (1S,2R,19R,22S,34S,37R,40R,52S)-22-amino-5,15-dichloro-48-[(4-decyl-4-methylpiperazin-4-ium-1-yl)methyl]-N-[3-(dimethylamino)propyl]-2,26,31,44,47,49,64-heptahydroxy-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),42,44,46,48,50,62,65-henicosaene-52-carboxamide?

(1S,2R,19R,22S,34S,37R,40R,52S)-22-amino-5,15-dichloro-48-[(4-decyl-4-methylpiperazin-4-ium-1-yl)methyl]-N-[3-(dimethylamino)propyl]-2,26,31,44,47,49,64-heptahydroxy-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),42,44,46,48,50,62,65-henicosaene-52-carboxamide has a molecular weight of 1536.55 g/mol, XLogP of 8.37, 16 rotatable bonds, 15 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,19R,22S,34S,37R,40R,52S)-22-amino-5,15-dichloro-48-[(4-decyl-4-methylpiperazin-4-ium-1-yl)methyl]-N-[3-(dimethylamino)propyl]-2,26,31,44,47,49,64-heptahydroxy-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),42,44,46,48,50,62,65-henicosaene-52-carboxamide is sourced from PubChem (CID 135802310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).