(1S,2R,19R,22R,34S,37R,40R,52S)-22-amino-15-chloro-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(66),4,6(65),8(64),9,11,14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62-henicosaene-52-carboxylic acid

C58H46ClN7O18 — CID 70680225

About (1S,2R,19R,22R,34S,37R,40R,52S)-22-amino-15-chloro-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(66),4,6(65),8(64),9,11,14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62-henicosaene-52-carboxylic acid

(1S,2R,19R,22R,34S,37R,40R,52S)-22-amino-15-chloro-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(66),4,6(65),8(64),9,11,14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62-henicosaene-52-carboxylic acid (PubChem CID 70680225) has the molecular formula C58H46ClN7O18 and a molecular weight of 1164.49 g/mol. Its IUPAC name is (1S,2R,19R,22R,34S,37R,40R,52S)-22-amino-15-chloro-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(66),4,6(65),8(64),9,11,14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62-henicosaene-52-carboxylic acid.

Molecular Properties

• Compound Name: (1S,2R,19R,22R,34S,37R,40R,52S)-22-amino-15-chloro-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(66),4,6(65),8(64),9,11,14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62-henicosaene-52-carboxylic acid
• PubChem CID: 70680225
• Molecular Formula: C58H46ClN7O18
• Molecular Weight: 1164.49 g/mol
• Exact Mass: 1163.26
• IUPAC Name: (1S,2R,19R,22R,34S,37R,40R,52S)-22-amino-15-chloro-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(66),4,6(65),8(64),9,11,14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62-henicosaene-52-carboxylic acid
• SMILES: N[C@H]1C(=O)N[C@@H]2Cc3ccc(c(Cl)c3)Oc3cc4cc(c3O)Oc3ccc(cc3)C(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/C58H46ClN7O18/c59-34-11-22-1-10-39(34)84-42-18-27-17-41(51(42)73)82-30-6-2-23(3-7-30)50(72)49-57(79)65-48(58(80)81)33-20-29(68)21-38(71)43(33)32-15-25(5-8-36(32)69)45(54(76)66-49)63-56(78)47(27)64-55(77)46-26-13-28(67)19-31(14-26)83-40-16-24(4-9-37(40)70)44(60)53(75)61-35(12-22)52(74)62-46/h1-11,13-21,35,44-50,67-73H,12,60H2,(H,61,75)(H,62,74)(H,63,78)(H,64,77)(H,65,79)(H,66,76)(H,80,81)/t35-,44-,45-,46+,47-,48+,49+,50?/m1/s1
• InChIKey: SVCLHLVMWDNFSU-PXBSFOENSA-N
• XLogP: 4.33
• TPSA: 407.22 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 18
• Rotatable Bonds: 1
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1164.49
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of (1S,2R,19R,22R,34S,37R,40R,52S)-22-amino-15-chloro-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(66),4,6(65),8(64),9,11,14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62-henicosaene-52-carboxylic acid?

The IUPAC name of (1S,2R,19R,22R,34S,37R,40R,52S)-22-amino-15-chloro-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(66),4,6(65),8(64),9,11,14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62-henicosaene-52-carboxylic acid (CID 70680225) is (1S,2R,19R,22R,34S,37R,40R,52S)-22-amino-15-chloro-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(66),4,6(65),8(64),9,11,14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62-henicosaene-52-carboxylic acid.

What is the SMILES notation for (1S,2R,19R,22R,34S,37R,40R,52S)-22-amino-15-chloro-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(66),4,6(65),8(64),9,11,14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62-henicosaene-52-carboxylic acid?

The canonical SMILES for (1S,2R,19R,22R,34S,37R,40R,52S)-22-amino-15-chloro-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(66),4,6(65),8(64),9,11,14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62-henicosaene-52-carboxylic acid is N[C@H]1C(=O)N[C@@H]2Cc3ccc(c(Cl)c3)Oc3cc4cc(c3O)Oc3ccc(cc3)C(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,22R,34S,37R,40R,52S)-22-amino-15-chloro-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(66),4,6(65),8(64),9,11,14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62-henicosaene-52-carboxylic acid?

The InChIKey is SVCLHLVMWDNFSU-PXBSFOENSA-N. The full InChI is InChI=1S/C58H46ClN7O18/c59-34-11-22-1-10-39(34)84-42-18-27-17-41(51(42)73)82-30-6-2-23(3-7-30)50(72)49-57(79)65-48(58(80)81)33-20-29(68)21-38(71)43(33)32-15-25(5-8-36(32)69)45(54(76)66-49)63-56(78)47(27)64-55(77)46-26-13-28(67)19-31(14-26)83-40-16-24(4-9-37(40)70)44(60)53(75)61-35(12-22)52(74)62-46/h1-11,13-21,35,44-50,67-73H,12,60H2,(H,61,75)(H,62,74)(H,63,78)(H,64,77)(H,65,79)(H,66,76)(H,80,81)/t35-,44-,45-,46+,47-,48+,49+,50?/m1/s1.

What are the key properties of (1S,2R,19R,22R,34S,37R,40R,52S)-22-amino-15-chloro-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(66),4,6(65),8(64),9,11,14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62-henicosaene-52-carboxylic acid?

(1S,2R,19R,22R,34S,37R,40R,52S)-22-amino-15-chloro-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(66),4,6(65),8(64),9,11,14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62-henicosaene-52-carboxylic acid has a molecular weight of 1164.49 g/mol, XLogP of 4.33, 1 rotatable bonds, 15 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,19R,22R,34S,37R,40R,52S)-22-amino-15-chloro-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(66),4,6(65),8(64),9,11,14,16,23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,62-henicosaene-52-carboxylic acid is sourced from PubChem (CID 70680225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).