(1S,2R,19R,22R,34S,37R,40R,52S)-22-amino-N-(4-aminobutyl)-5,15-dichloro-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-carboxamide

C62H55Cl2N9O17 — CID 73355905

About (1S,2R,19R,22R,34S,37R,40R,52S)-22-amino-N-(4-aminobutyl)-5,15-dichloro-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-carboxamide

(1S,2R,19R,22R,34S,37R,40R,52S)-22-amino-N-(4-aminobutyl)-5,15-dichloro-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-carboxamide (PubChem CID 73355905) has the molecular formula C62H55Cl2N9O17 and a molecular weight of 1269.07 g/mol. Its IUPAC name is (1S,2R,19R,22R,34S,37R,40R,52S)-22-amino-N-(4-aminobutyl)-5,15-dichloro-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-carboxamide.

Molecular Properties

• Compound Name: (1S,2R,19R,22R,34S,37R,40R,52S)-22-amino-N-(4-aminobutyl)-5,15-dichloro-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-carboxamide
• PubChem CID: 73355905
• Molecular Formula: C62H55Cl2N9O17
• Molecular Weight: 1269.07 g/mol
• Exact Mass: 1267.31
• IUPAC Name: (1S,2R,19R,22R,34S,37R,40R,52S)-22-amino-N-(4-aminobutyl)-5,15-dichloro-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-carboxamide
• SMILES: NCCCCNC(=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(c5O)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/C62H55Cl2N9O17/c63-36-13-25-3-9-42(36)89-45-20-30-21-46(55(45)80)90-43-10-6-28(18-37(43)64)54(79)53-62(87)72-52(58(83)67-12-2-1-11-65)35-23-32(75)24-41(78)47(35)34-17-27(5-7-39(34)76)49(59(84)73-53)70-61(86)51(30)71-60(85)50-29-15-31(74)22-33(16-29)88-44-19-26(4-8-40(44)77)48(66)57(82)68-38(14-25)56(81)69-50/h3-10,13,15-24,38,48-54,74-80H,1-2,11-12,14,65-66H2,(H,67,83)(H,68,82)(H,69,81)(H,70,86)(H,71,85)(H,72,87)(H,73,84)/t38-,48-,49-,50+,51-,52+,53+,54-/m1/s1
• InChIKey: WDCOCHUCIIVGJY-WAMUADQUSA-N
• XLogP: 4.76
• TPSA: 425.04 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 19
• Rotatable Bonds: 5
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1269.07
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	16
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,22R,34S,37R,40R,52S)-22-amino-N-(4-aminobutyl)-5,15-dichloro-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-carboxamide?

The IUPAC name of (1S,2R,19R,22R,34S,37R,40R,52S)-22-amino-N-(4-aminobutyl)-5,15-dichloro-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-carboxamide (CID 73355905) is (1S,2R,19R,22R,34S,37R,40R,52S)-22-amino-N-(4-aminobutyl)-5,15-dichloro-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-carboxamide.

What is the SMILES notation for (1S,2R,19R,22R,34S,37R,40R,52S)-22-amino-N-(4-aminobutyl)-5,15-dichloro-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-carboxamide?

The canonical SMILES for (1S,2R,19R,22R,34S,37R,40R,52S)-22-amino-N-(4-aminobutyl)-5,15-dichloro-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-carboxamide is NCCCCNC(=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(c5O)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,22R,34S,37R,40R,52S)-22-amino-N-(4-aminobutyl)-5,15-dichloro-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-carboxamide?

The InChIKey is WDCOCHUCIIVGJY-WAMUADQUSA-N. The full InChI is InChI=1S/C62H55Cl2N9O17/c63-36-13-25-3-9-42(36)89-45-20-30-21-46(55(45)80)90-43-10-6-28(18-37(43)64)54(79)53-62(87)72-52(58(83)67-12-2-1-11-65)35-23-32(75)24-41(78)47(35)34-17-27(5-7-39(34)76)49(59(84)73-53)70-61(86)51(30)71-60(85)50-29-15-31(74)22-33(16-29)88-44-19-26(4-8-40(44)77)48(66)57(82)68-38(14-25)56(81)69-50/h3-10,13,15-24,38,48-54,74-80H,1-2,11-12,14,65-66H2,(H,67,83)(H,68,82)(H,69,81)(H,70,86)(H,71,85)(H,72,87)(H,73,84)/t38-,48-,49-,50+,51-,52+,53+,54-/m1/s1.

What are the key properties of (1S,2R,19R,22R,34S,37R,40R,52S)-22-amino-N-(4-aminobutyl)-5,15-dichloro-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-carboxamide?

(1S,2R,19R,22R,34S,37R,40R,52S)-22-amino-N-(4-aminobutyl)-5,15-dichloro-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-carboxamide has a molecular weight of 1269.07 g/mol, XLogP of 4.76, 5 rotatable bonds, 16 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,19R,22R,34S,37R,40R,52S)-22-amino-N-(4-aminobutyl)-5,15-dichloro-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-carboxamide is sourced from PubChem (CID 73355905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).