(1S,2R,19R,22S,34S,37R,40R,52S)-22-amino-64-(4-aminobutoxy)-5,15-dichloro-2,26,31,44,47,49-hexahydroxy-N-methyl-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-carboxamide

C63H57Cl2N9O17 — CID 135690103

About (1S,2R,19R,22S,34S,37R,40R,52S)-22-amino-64-(4-aminobutoxy)-5,15-dichloro-2,26,31,44,47,49-hexahydroxy-N-methyl-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-carboxamide

(1S,2R,19R,22S,34S,37R,40R,52S)-22-amino-64-(4-aminobutoxy)-5,15-dichloro-2,26,31,44,47,49-hexahydroxy-N-methyl-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-carboxamide (PubChem CID 135690103) has the molecular formula C63H57Cl2N9O17 and a molecular weight of 1283.10 g/mol. Its IUPAC name is (1S,2R,19R,22S,34S,37R,40R,52S)-22-amino-64-(4-aminobutoxy)-5,15-dichloro-2,26,31,44,47,49-hexahydroxy-N-methyl-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-carboxamide.

Molecular Properties

• Compound Name: (1S,2R,19R,22S,34S,37R,40R,52S)-22-amino-64-(4-aminobutoxy)-5,15-dichloro-2,26,31,44,47,49-hexahydroxy-N-methyl-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-carboxamide
• PubChem CID: 135690103
• Molecular Formula: C63H57Cl2N9O17
• Molecular Weight: 1283.10 g/mol
• Exact Mass: 1281.32
• IUPAC Name: (1S,2R,19R,22S,34S,37R,40R,52S)-22-amino-64-(4-aminobutoxy)-5,15-dichloro-2,26,31,44,47,49-hexahydroxy-N-methyl-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-carboxamide
• SMILES: CNC(=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(c5OCCCCN)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/C63H57Cl2N9O17/c1-68-59(83)53-36-24-33(76)25-42(79)48(36)35-18-28(6-8-40(35)77)50-60(84)74-54(63(87)73-53)55(80)29-7-11-44(38(65)19-29)91-47-22-31-21-46(56(47)88-13-3-2-12-66)90-43-10-4-26(14-37(43)64)15-39-57(81)70-51(61(85)72-52(31)62(86)71-50)30-16-32(75)23-34(17-30)89-45-20-27(5-9-41(45)78)49(67)58(82)69-39/h4-11,14,16-25,39,49-55,75-80H,2-3,12-13,15,66-67H2,1H3,(H,68,83)(H,69,82)(H,70,81)(H,71,86)(H,72,85)(H,73,87)(H,74,84)/t39-,49+,50-,51+,52-,53+,54+,55-/m1/s1
• InChIKey: JXLSLNBDWSCXCL-ROGLXWMZSA-N
• XLogP: 5.06
• TPSA: 414.04 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 19
• Rotatable Bonds: 6
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1283.10
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,19R,22S,34S,37R,40R,52S)-22-amino-64-(4-aminobutoxy)-5,15-dichloro-2,26,31,44,47,49-hexahydroxy-N-methyl-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-carboxamide?

The IUPAC name of (1S,2R,19R,22S,34S,37R,40R,52S)-22-amino-64-(4-aminobutoxy)-5,15-dichloro-2,26,31,44,47,49-hexahydroxy-N-methyl-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-carboxamide (CID 135690103) is (1S,2R,19R,22S,34S,37R,40R,52S)-22-amino-64-(4-aminobutoxy)-5,15-dichloro-2,26,31,44,47,49-hexahydroxy-N-methyl-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-carboxamide.

What is the SMILES notation for (1S,2R,19R,22S,34S,37R,40R,52S)-22-amino-64-(4-aminobutoxy)-5,15-dichloro-2,26,31,44,47,49-hexahydroxy-N-methyl-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-carboxamide?

The canonical SMILES for (1S,2R,19R,22S,34S,37R,40R,52S)-22-amino-64-(4-aminobutoxy)-5,15-dichloro-2,26,31,44,47,49-hexahydroxy-N-methyl-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-carboxamide is CNC(=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(c5OCCCCN)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 (1S,2R,19R,22S,34S,37R,40R,52S)-22-amino-64-(4-aminobutoxy)-5,15-dichloro-2,26,31,44,47,49-hexahydroxy-N-methyl-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-carboxamide?

The InChIKey is JXLSLNBDWSCXCL-ROGLXWMZSA-N. The full InChI is InChI=1S/C63H57Cl2N9O17/c1-68-59(83)53-36-24-33(76)25-42(79)48(36)35-18-28(6-8-40(35)77)50-60(84)74-54(63(87)73-53)55(80)29-7-11-44(38(65)19-29)91-47-22-31-21-46(56(47)88-13-3-2-12-66)90-43-10-4-26(14-37(43)64)15-39-57(81)70-51(61(85)72-52(31)62(86)71-50)30-16-32(75)23-34(17-30)89-45-20-27(5-9-41(45)78)49(67)58(82)69-39/h4-11,14,16-25,39,49-55,75-80H,2-3,12-13,15,66-67H2,1H3,(H,68,83)(H,69,82)(H,70,81)(H,71,86)(H,72,85)(H,73,87)(H,74,84)/t39-,49+,50-,51+,52-,53+,54+,55-/m1/s1.

What are the key properties of (1S,2R,19R,22S,34S,37R,40R,52S)-22-amino-64-(4-aminobutoxy)-5,15-dichloro-2,26,31,44,47,49-hexahydroxy-N-methyl-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-carboxamide?

(1S,2R,19R,22S,34S,37R,40R,52S)-22-amino-64-(4-aminobutoxy)-5,15-dichloro-2,26,31,44,47,49-hexahydroxy-N-methyl-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-carboxamide has a molecular weight of 1283.10 g/mol, XLogP of 5.06, 6 rotatable bonds, 15 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,19R,22S,34S,37R,40R,52S)-22-amino-64-(4-aminobutoxy)-5,15-dichloro-2,26,31,44,47,49-hexahydroxy-N-methyl-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-carboxamide is sourced from PubChem (CID 135690103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).