(1S,2R,19R,22S,34S,37R,40R,52R)-5,15-dichloro-22-[[(2R)-2,6-diaminohexanoyl]amino]-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(51),47,49,62,65-henicosaene-52-carboxylic acid

C64H57Cl2N9O19 — CID 135690127

About (1S,2R,19R,22S,34S,37R,40R,52R)-5,15-dichloro-22-[[(2R)-2,6-diaminohexanoyl]amino]-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(51),47,49,62,65-henicosaene-52-carboxylic acid

(1S,2R,19R,22S,34S,37R,40R,52R)-5,15-dichloro-22-[[(2R)-2,6-diaminohexanoyl]amino]-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(51),47,49,62,65-henicosaene-52-carboxylic acid (PubChem CID 135690127) has the molecular formula C64H57Cl2N9O19 and a molecular weight of 1327.11 g/mol. Its IUPAC name is (1S,2R,19R,22S,34S,37R,40R,52R)-5,15-dichloro-22-[[(2R)-2,6-diaminohexanoyl]amino]-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(51),47,49,62,65-henicosaene-52-carboxylic acid.

Molecular Properties

• Compound Name: (1S,2R,19R,22S,34S,37R,40R,52R)-5,15-dichloro-22-[[(2R)-2,6-diaminohexanoyl]amino]-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(51),47,49,62,65-henicosaene-52-carboxylic acid
• PubChem CID: 135690127
• Molecular Formula: C64H57Cl2N9O19
• Molecular Weight: 1327.11 g/mol
• Exact Mass: 1325.31
• IUPAC Name: (1S,2R,19R,22S,34S,37R,40R,52R)-5,15-dichloro-22-[[(2R)-2,6-diaminohexanoyl]amino]-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(51),47,49,62,65-henicosaene-52-carboxylic acid
• SMILES: NCCCC[C@@H](N)C(=O)N[C@@H]1C(=O)N[C@@H]2Cc3ccc(c(Cl)c3)Oc3cc4cc(c3O)Oc3ccc(cc3Cl)[C@@H](O)[C@@H]3NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@@H](NC2=O)c2cc(O)cc(c2)Oc2cc1ccc2O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](C(=O)O)NC3=O
• InChI: InChI=1S/C64H57Cl2N9O19/c65-36-13-25-4-10-43(36)93-46-20-30-21-47(56(46)82)94-44-11-7-28(18-37(44)66)55(81)54-63(89)74-53(64(90)91)35-23-32(77)24-42(80)48(35)34-17-26(5-8-40(34)78)49(60(86)75-54)72-62(88)52(30)73-61(87)51-29-15-31(76)22-33(16-29)92-45-19-27(6-9-41(45)79)50(59(85)69-39(14-25)58(84)71-51)70-57(83)38(68)3-1-2-12-67/h4-11,13,15-24,38-39,49-55,76-82H,1-3,12,14,67-68H2,(H,69,85)(H,70,83)(H,71,84)(H,72,88)(H,73,87)(H,74,89)(H,75,86)(H,90,91)/t38-,39-,49-,50+,51+,52-,53-,54+,55-/m1/s1
• InChIKey: MVQZWDXEUDNVIP-COGONEIMSA-N
• XLogP: 4.60
• TPSA: 462.34 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 20
• Rotatable Bonds: 7
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1327.11
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	20

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,52R)-5,15-dichloro-22-[[(2R)-2,6-diaminohexanoyl]amino]-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(51),47,49,62,65-henicosaene-52-carboxylic acid?

The IUPAC name of (1S,2R,19R,22S,34S,37R,40R,52R)-5,15-dichloro-22-[[(2R)-2,6-diaminohexanoyl]amino]-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(51),47,49,62,65-henicosaene-52-carboxylic acid (CID 135690127) is (1S,2R,19R,22S,34S,37R,40R,52R)-5,15-dichloro-22-[[(2R)-2,6-diaminohexanoyl]amino]-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(51),47,49,62,65-henicosaene-52-carboxylic acid.

What is the SMILES notation for (1S,2R,19R,22S,34S,37R,40R,52R)-5,15-dichloro-22-[[(2R)-2,6-diaminohexanoyl]amino]-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(51),47,49,62,65-henicosaene-52-carboxylic acid?

The canonical SMILES for (1S,2R,19R,22S,34S,37R,40R,52R)-5,15-dichloro-22-[[(2R)-2,6-diaminohexanoyl]amino]-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(51),47,49,62,65-henicosaene-52-carboxylic acid is NCCCC[C@@H](N)C(=O)N[C@@H]1C(=O)N[C@@H]2Cc3ccc(c(Cl)c3)Oc3cc4cc(c3O)Oc3ccc(cc3Cl)[C@@H](O)[C@@H]3NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@@H](NC2=O)c2cc(O)cc(c2)Oc2cc1ccc2O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](C(=O)O)NC3=O.

What is the InChIKey of (1S,2R,19R,22S,34S,37R,40R,52R)-5,15-dichloro-22-[[(2R)-2,6-diaminohexanoyl]amino]-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(51),47,49,62,65-henicosaene-52-carboxylic acid?

The InChIKey is MVQZWDXEUDNVIP-COGONEIMSA-N. The full InChI is InChI=1S/C64H57Cl2N9O19/c65-36-13-25-4-10-43(36)93-46-20-30-21-47(56(46)82)94-44-11-7-28(18-37(44)66)55(81)54-63(89)74-53(64(90)91)35-23-32(77)24-42(80)48(35)34-17-26(5-8-40(34)78)49(60(86)75-54)72-62(88)52(30)73-61(87)51-29-15-31(76)22-33(16-29)92-45-19-27(6-9-41(45)79)50(59(85)69-39(14-25)58(84)71-51)70-57(83)38(68)3-1-2-12-67/h4-11,13,15-24,38-39,49-55,76-82H,1-3,12,14,67-68H2,(H,69,85)(H,70,83)(H,71,84)(H,72,88)(H,73,87)(H,74,89)(H,75,86)(H,90,91)/t38-,39-,49-,50+,51+,52-,53-,54+,55-/m1/s1.

What are the key properties of (1S,2R,19R,22S,34S,37R,40R,52R)-5,15-dichloro-22-[[(2R)-2,6-diaminohexanoyl]amino]-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(51),47,49,62,65-henicosaene-52-carboxylic acid?

(1S,2R,19R,22S,34S,37R,40R,52R)-5,15-dichloro-22-[[(2R)-2,6-diaminohexanoyl]amino]-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(51),47,49,62,65-henicosaene-52-carboxylic acid has a molecular weight of 1327.11 g/mol, XLogP of 4.60, 7 rotatable bonds, 17 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,19R,22S,34S,37R,40R,52R)-5,15-dichloro-22-[[(2R)-2,6-diaminohexanoyl]amino]-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(51),47,49,62,65-henicosaene-52-carboxylic acid is sourced from PubChem (CID 135690127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).