(1S,2R,19R,22S,34S,37R,40R,52S)-5,15-dichloro-2,26,31,44,47,49,64-heptahydroxy-48-(methylaminomethyl)-22-[(2-methylpropan-2-yl)oxycarbonylamino]-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-carboxylic acid

C65H58Cl2N8O20 — CID 135802360

About (1S,2R,19R,22S,34S,37R,40R,52S)-5,15-dichloro-2,26,31,44,47,49,64-heptahydroxy-48-(methylaminomethyl)-22-[(2-methylpropan-2-yl)oxycarbonylamino]-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-carboxylic acid

(1S,2R,19R,22S,34S,37R,40R,52S)-5,15-dichloro-2,26,31,44,47,49,64-heptahydroxy-48-(methylaminomethyl)-22-[(2-methylpropan-2-yl)oxycarbonylamino]-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-carboxylic acid (PubChem CID 135802360) has the molecular formula C65H58Cl2N8O20 and a molecular weight of 1342.12 g/mol. Its IUPAC name is (1S,2R,19R,22S,34S,37R,40R,52S)-5,15-dichloro-2,26,31,44,47,49,64-heptahydroxy-48-(methylaminomethyl)-22-[(2-methylpropan-2-yl)oxycarbonylamino]-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-carboxylic acid.

Molecular Properties

• Compound Name: (1S,2R,19R,22S,34S,37R,40R,52S)-5,15-dichloro-2,26,31,44,47,49,64-heptahydroxy-48-(methylaminomethyl)-22-[(2-methylpropan-2-yl)oxycarbonylamino]-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-carboxylic acid
• PubChem CID: 135802360
• Molecular Formula: C65H58Cl2N8O20
• Molecular Weight: 1342.12 g/mol
• Exact Mass: 1340.31
• IUPAC Name: (1S,2R,19R,22S,34S,37R,40R,52S)-5,15-dichloro-2,26,31,44,47,49,64-heptahydroxy-48-(methylaminomethyl)-22-[(2-methylpropan-2-yl)oxycarbonylamino]-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-carboxylic acid
• SMILES: CNCc1c(O)cc2c(c1O)-c1cc(ccc1O)[C@H]1NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@@H](Cc5ccc(c(Cl)c5)Oc5cc3cc(c5O)Oc3ccc(cc3Cl)[C@@H](O)[C@H](NC1=O)C(=O)N[C@@H]2C(=O)O)NC(=O)[C@@H](NC(=O)OC(C)(C)C)c1ccc(O)c(c1)Oc1cc(O)cc4c1
• InChI: InChI=1S/C65H58Cl2N8O20/c1-65(2,3)95-64(91)75-49-27-7-10-40(78)44(19-27)92-32-16-29(15-31(76)22-32)50-60(86)72-51-30-20-45(93-42-11-5-25(13-36(42)66)14-38(57(83)70-50)69-58(49)84)56(82)46(21-30)94-43-12-8-28(18-37(43)67)54(80)53-62(88)73-52(63(89)90)34-23-41(79)35(24-68-4)55(81)47(34)33-17-26(6-9-39(33)77)48(59(85)74-53)71-61(51)87/h5-13,15-23,38,48-54,68,76-82H,14,24H2,1-4H3,(H,69,84)(H,70,83)(H,71,87)(H,72,86)(H,73,88)(H,74,85)(H,75,91)(H,89,90)/t38-,48-,49+,50+,51-,52+,53+,54-/m1/s1
• InChIKey: CATLYZXZXGUUKX-UMLUQADXSA-N
• XLogP: 6.27
• TPSA: 431.56 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 20
• Rotatable Bonds: 4
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1342.12
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,19R,22S,34S,37R,40R,52S)-5,15-dichloro-2,26,31,44,47,49,64-heptahydroxy-48-(methylaminomethyl)-22-[(2-methylpropan-2-yl)oxycarbonylamino]-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-carboxylic acid?

The IUPAC name of (1S,2R,19R,22S,34S,37R,40R,52S)-5,15-dichloro-2,26,31,44,47,49,64-heptahydroxy-48-(methylaminomethyl)-22-[(2-methylpropan-2-yl)oxycarbonylamino]-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-carboxylic acid (CID 135802360) is (1S,2R,19R,22S,34S,37R,40R,52S)-5,15-dichloro-2,26,31,44,47,49,64-heptahydroxy-48-(methylaminomethyl)-22-[(2-methylpropan-2-yl)oxycarbonylamino]-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-carboxylic acid.

What is the SMILES notation for (1S,2R,19R,22S,34S,37R,40R,52S)-5,15-dichloro-2,26,31,44,47,49,64-heptahydroxy-48-(methylaminomethyl)-22-[(2-methylpropan-2-yl)oxycarbonylamino]-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-carboxylic acid?

The canonical SMILES for (1S,2R,19R,22S,34S,37R,40R,52S)-5,15-dichloro-2,26,31,44,47,49,64-heptahydroxy-48-(methylaminomethyl)-22-[(2-methylpropan-2-yl)oxycarbonylamino]-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-carboxylic acid is CNCc1c(O)cc2c(c1O)-c1cc(ccc1O)[C@H]1NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@@H](Cc5ccc(c(Cl)c5)Oc5cc3cc(c5O)Oc3ccc(cc3Cl)[C@@H](O)[C@H](NC1=O)C(=O)N[C@@H]2C(=O)O)NC(=O)[C@@H](NC(=O)OC(C)(C)C)c1ccc(O)c(c1)Oc1cc(O)cc4c1.

What is the InChIKey of (1S,2R,19R,22S,34S,37R,40R,52S)-5,15-dichloro-2,26,31,44,47,49,64-heptahydroxy-48-(methylaminomethyl)-22-[(2-methylpropan-2-yl)oxycarbonylamino]-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-carboxylic acid?

The InChIKey is CATLYZXZXGUUKX-UMLUQADXSA-N. The full InChI is InChI=1S/C65H58Cl2N8O20/c1-65(2,3)95-64(91)75-49-27-7-10-40(78)44(19-27)92-32-16-29(15-31(76)22-32)50-60(86)72-51-30-20-45(93-42-11-5-25(13-36(42)66)14-38(57(83)70-50)69-58(49)84)56(82)46(21-30)94-43-12-8-28(18-37(43)67)54(80)53-62(88)73-52(63(89)90)34-23-41(79)35(24-68-4)55(81)47(34)33-17-26(6-9-39(33)77)48(59(85)74-53)71-61(51)87/h5-13,15-23,38,48-54,68,76-82H,14,24H2,1-4H3,(H,69,84)(H,70,83)(H,71,87)(H,72,86)(H,73,88)(H,74,85)(H,75,91)(H,89,90)/t38-,48-,49+,50+,51-,52+,53+,54-/m1/s1.

What are the key properties of (1S,2R,19R,22S,34S,37R,40R,52S)-5,15-dichloro-2,26,31,44,47,49,64-heptahydroxy-48-(methylaminomethyl)-22-[(2-methylpropan-2-yl)oxycarbonylamino]-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-carboxylic acid?

(1S,2R,19R,22S,34S,37R,40R,52S)-5,15-dichloro-2,26,31,44,47,49,64-heptahydroxy-48-(methylaminomethyl)-22-[(2-methylpropan-2-yl)oxycarbonylamino]-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-carboxylic acid has a molecular weight of 1342.12 g/mol, XLogP of 6.27, 4 rotatable bonds, 16 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)-5,15-dichloro-2,26,31,44,47,49,64-heptahydroxy-48-(methylaminomethyl)-22-[(2-methylpropan-2-yl)oxycarbonylamino]-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-carboxylic acid is sourced from PubChem (CID 135802360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).