(1S,2R,19R,22S,34S,37R,40R,52S)-5,15-dichloro-2-hydroxy-26,31,44,47,49,64-hexamethoxy-N-methyl-21,35,38,54,56,59-hexaoxo-22-[(2,2,2-trifluoroacetyl)amino]-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),24,26,29,31,33(60),41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxamide

C67H59Cl2F3N8O18 — CID 135719116

About (1S,2R,19R,22S,34S,37R,40R,52S)-5,15-dichloro-2-hydroxy-26,31,44,47,49,64-hexamethoxy-N-methyl-21,35,38,54,56,59-hexaoxo-22-[(2,2,2-trifluoroacetyl)amino]-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),24,26,29,31,33(60),41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxamide

(1S,2R,19R,22S,34S,37R,40R,52S)-5,15-dichloro-2-hydroxy-26,31,44,47,49,64-hexamethoxy-N-methyl-21,35,38,54,56,59-hexaoxo-22-[(2,2,2-trifluoroacetyl)amino]-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),24,26,29,31,33(60),41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxamide (PubChem CID 135719116) has the molecular formula C67H59Cl2F3N8O18 and a molecular weight of 1392.15 g/mol. Its IUPAC name is (1S,2R,19R,22S,34S,37R,40R,52S)-5,15-dichloro-2-hydroxy-26,31,44,47,49,64-hexamethoxy-N-methyl-21,35,38,54,56,59-hexaoxo-22-[(2,2,2-trifluoroacetyl)amino]-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),24,26,29,31,33(60),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)-5,15-dichloro-2-hydroxy-26,31,44,47,49,64-hexamethoxy-N-methyl-21,35,38,54,56,59-hexaoxo-22-[(2,2,2-trifluoroacetyl)amino]-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),24,26,29,31,33(60),41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxamide
• PubChem CID: 135719116
• Molecular Formula: C67H59Cl2F3N8O18
• Molecular Weight: 1392.15 g/mol
• Exact Mass: 1390.33
• IUPAC Name: (1S,2R,19R,22S,34S,37R,40R,52S)-5,15-dichloro-2-hydroxy-26,31,44,47,49,64-hexamethoxy-N-methyl-21,35,38,54,56,59-hexaoxo-22-[(2,2,2-trifluoroacetyl)amino]-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),24,26,29,31,33(60),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(c5OC)Oc3ccc(cc3Cl)[C@H]2O)NC(=O)[C@@H](NC(=O)C(F)(F)F)c2ccc(OC)c(c2)Oc2cc(OC)cc4c2)c2ccc(OC)c(c2)-c2c(OC)cc(OC)cc21
• InChI: InChI=1S/C67H59Cl2F3N8O18/c1-73-60(83)55-38-26-35(91-3)27-47(94-6)50(38)37-20-29(9-13-42(37)92-4)51-62(85)79-56(65(88)78-55)57(81)31-11-14-44(40(69)21-31)98-49-24-33-23-48(58(49)95-7)97-43-12-8-28(16-39(43)68)17-41-59(82)75-53(63(86)77-54(33)64(87)76-51)32-18-34(90-2)25-36(19-32)96-46-22-30(10-15-45(46)93-5)52(61(84)74-41)80-66(89)67(70,71)72/h8-16,18-27,41,51-57,81H,17H2,1-7H3,(H,73,83)(H,74,84)(H,75,82)(H,76,87)(H,77,86)(H,78,88)(H,79,85)(H,80,89)/t41-,51-,52+,53+,54-,55+,56+,57-/m1/s1
• InChIKey: MJRDUEJCFPFRAN-OAZLTDMESA-N
• XLogP: 7.18
• TPSA: 336.10 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 8
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1392.15
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of (1S,2R,19R,22S,34S,37R,40R,52S)-5,15-dichloro-2-hydroxy-26,31,44,47,49,64-hexamethoxy-N-methyl-21,35,38,54,56,59-hexaoxo-22-[(2,2,2-trifluoroacetyl)amino]-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),24,26,29,31,33(60),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)-5,15-dichloro-2-hydroxy-26,31,44,47,49,64-hexamethoxy-N-methyl-21,35,38,54,56,59-hexaoxo-22-[(2,2,2-trifluoroacetyl)amino]-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),24,26,29,31,33(60),41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxamide (CID 135719116) is (1S,2R,19R,22S,34S,37R,40R,52S)-5,15-dichloro-2-hydroxy-26,31,44,47,49,64-hexamethoxy-N-methyl-21,35,38,54,56,59-hexaoxo-22-[(2,2,2-trifluoroacetyl)amino]-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),24,26,29,31,33(60),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)-5,15-dichloro-2-hydroxy-26,31,44,47,49,64-hexamethoxy-N-methyl-21,35,38,54,56,59-hexaoxo-22-[(2,2,2-trifluoroacetyl)amino]-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),24,26,29,31,33(60),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)-5,15-dichloro-2-hydroxy-26,31,44,47,49,64-hexamethoxy-N-methyl-21,35,38,54,56,59-hexaoxo-22-[(2,2,2-trifluoroacetyl)amino]-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),24,26,29,31,33(60),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(c5OC)Oc3ccc(cc3Cl)[C@H]2O)NC(=O)[C@@H](NC(=O)C(F)(F)F)c2ccc(OC)c(c2)Oc2cc(OC)cc4c2)c2ccc(OC)c(c2)-c2c(OC)cc(OC)cc21.

What is the InChIKey of (1S,2R,19R,22S,34S,37R,40R,52S)-5,15-dichloro-2-hydroxy-26,31,44,47,49,64-hexamethoxy-N-methyl-21,35,38,54,56,59-hexaoxo-22-[(2,2,2-trifluoroacetyl)amino]-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),24,26,29,31,33(60),41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxamide?

The InChIKey is MJRDUEJCFPFRAN-OAZLTDMESA-N. The full InChI is InChI=1S/C67H59Cl2F3N8O18/c1-73-60(83)55-38-26-35(91-3)27-47(94-6)50(38)37-20-29(9-13-42(37)92-4)51-62(85)79-56(65(88)78-55)57(81)31-11-14-44(40(69)21-31)98-49-24-33-23-48(58(49)95-7)97-43-12-8-28(16-39(43)68)17-41-59(82)75-53(63(86)77-54(33)64(87)76-51)32-18-34(90-2)25-36(19-32)96-46-22-30(10-15-45(46)93-5)52(61(84)74-41)80-66(89)67(70,71)72/h8-16,18-27,41,51-57,81H,17H2,1-7H3,(H,73,83)(H,74,84)(H,75,82)(H,76,87)(H,77,86)(H,78,88)(H,79,85)(H,80,89)/t41-,51-,52+,53+,54-,55+,56+,57-/m1/s1.

What are the key properties of (1S,2R,19R,22S,34S,37R,40R,52S)-5,15-dichloro-2-hydroxy-26,31,44,47,49,64-hexamethoxy-N-methyl-21,35,38,54,56,59-hexaoxo-22-[(2,2,2-trifluoroacetyl)amino]-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),24,26,29,31,33(60),41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxamide?

(1S,2R,19R,22S,34S,37R,40R,52S)-5,15-dichloro-2-hydroxy-26,31,44,47,49,64-hexamethoxy-N-methyl-21,35,38,54,56,59-hexaoxo-22-[(2,2,2-trifluoroacetyl)amino]-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),24,26,29,31,33(60),41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxamide has a molecular weight of 1392.15 g/mol, XLogP of 7.18, 8 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,19R,22S,34S,37R,40R,52S)-5,15-dichloro-2-hydroxy-26,31,44,47,49,64-hexamethoxy-N-methyl-21,35,38,54,56,59-hexaoxo-22-[(2,2,2-trifluoroacetyl)amino]-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),24,26,29,31,33(60),41(57),42,44,46(51),47,49,62,65-henicosaene-52-carboxamide is sourced from PubChem (CID 135719116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).