2-hydroxyethyl (1S,2R,19R,22S,34S,37R,40R,52R)-5,15-dichloro-2,26,31,44,47,49-hexahydroxy-64-(2-hydroxyethoxy)-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(51),47,49,62,65-henicosaene-52-carboxylate

C67H61Cl2N7O22 — CID 135898596

About 2-hydroxyethyl (1S,2R,19R,22S,34S,37R,40R,52R)-5,15-dichloro-2,26,31,44,47,49-hexahydroxy-64-(2-hydroxyethoxy)-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(51),47,49,62,65-henicosaene-52-carboxylate

2-hydroxyethyl (1S,2R,19R,22S,34S,37R,40R,52R)-5,15-dichloro-2,26,31,44,47,49-hexahydroxy-64-(2-hydroxyethoxy)-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(51),47,49,62,65-henicosaene-52-carboxylate (PubChem CID 135898596) has the molecular formula C67H61Cl2N7O22 and a molecular weight of 1387.16 g/mol. Its IUPAC name is 2-hydroxyethyl (1S,2R,19R,22S,34S,37R,40R,52R)-5,15-dichloro-2,26,31,44,47,49-hexahydroxy-64-(2-hydroxyethoxy)-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(51),47,49,62,65-henicosaene-52-carboxylate.

Molecular Properties

• Compound Name: 2-hydroxyethyl (1S,2R,19R,22S,34S,37R,40R,52R)-5,15-dichloro-2,26,31,44,47,49-hexahydroxy-64-(2-hydroxyethoxy)-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(51),47,49,62,65-henicosaene-52-carboxylate
• PubChem CID: 135898596
• Molecular Formula: C67H61Cl2N7O22
• Molecular Weight: 1387.16 g/mol
• Exact Mass: 1385.32
• IUPAC Name: 2-hydroxyethyl (1S,2R,19R,22S,34S,37R,40R,52R)-5,15-dichloro-2,26,31,44,47,49-hexahydroxy-64-(2-hydroxyethoxy)-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(51),47,49,62,65-henicosaene-52-carboxylate
• SMILES: CC(C)(C)OC(=O)N[C@@H]1C(=O)N[C@@H]2Cc3ccc(c(Cl)c3)Oc3cc4cc(c3OCCO)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)OCCO)NC3=O
• InChI: InChI=1S/C67H61Cl2N7O22/c1-67(2,3)98-66(92)76-52-30-6-9-43(82)47(22-30)95-36-19-32(18-34(79)25-36)53-62(88)73-54-33-23-48(96-45-10-4-28(16-39(45)68)17-41(59(85)71-53)70-60(52)86)58(93-14-12-77)49(24-33)97-46-11-7-31(21-40(46)69)57(84)56-64(90)74-55(65(91)94-15-13-78)38-26-35(80)27-44(83)50(38)37-20-29(5-8-42(37)81)51(61(87)75-56)72-63(54)89/h4-11,16,18-27,41,51-57,77-84H,12-15,17H2,1-3H3,(H,70,86)(H,71,85)(H,72,89)(H,73,88)(H,74,90)(H,75,87)(H,76,92)/t41-,51-,52+,53+,54-,55-,56+,57-/m1/s1
• InChIKey: MCIXTGCBHDHZMP-JFYCXFPGSA-N
• XLogP: 5.67
• TPSA: 437.99 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 22
• Rotatable Bonds: 7
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1387.16
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl (1S,2R,19R,22S,34S,37R,40R,52R)-5,15-dichloro-2,26,31,44,47,49-hexahydroxy-64-(2-hydroxyethoxy)-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(51),47,49,62,65-henicosaene-52-carboxylate?

The IUPAC name of 2-hydroxyethyl (1S,2R,19R,22S,34S,37R,40R,52R)-5,15-dichloro-2,26,31,44,47,49-hexahydroxy-64-(2-hydroxyethoxy)-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(51),47,49,62,65-henicosaene-52-carboxylate (CID 135898596) is 2-hydroxyethyl (1S,2R,19R,22S,34S,37R,40R,52R)-5,15-dichloro-2,26,31,44,47,49-hexahydroxy-64-(2-hydroxyethoxy)-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(51),47,49,62,65-henicosaene-52-carboxylate.

What is the SMILES notation for 2-hydroxyethyl (1S,2R,19R,22S,34S,37R,40R,52R)-5,15-dichloro-2,26,31,44,47,49-hexahydroxy-64-(2-hydroxyethoxy)-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(51),47,49,62,65-henicosaene-52-carboxylate?

The canonical SMILES for 2-hydroxyethyl (1S,2R,19R,22S,34S,37R,40R,52R)-5,15-dichloro-2,26,31,44,47,49-hexahydroxy-64-(2-hydroxyethoxy)-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(51),47,49,62,65-henicosaene-52-carboxylate is CC(C)(C)OC(=O)N[C@@H]1C(=O)N[C@@H]2Cc3ccc(c(Cl)c3)Oc3cc4cc(c3OCCO)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)OCCO)NC3=O.

What is the InChIKey of 2-hydroxyethyl (1S,2R,19R,22S,34S,37R,40R,52R)-5,15-dichloro-2,26,31,44,47,49-hexahydroxy-64-(2-hydroxyethoxy)-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(51),47,49,62,65-henicosaene-52-carboxylate?

The InChIKey is MCIXTGCBHDHZMP-JFYCXFPGSA-N. The full InChI is InChI=1S/C67H61Cl2N7O22/c1-67(2,3)98-66(92)76-52-30-6-9-43(82)47(22-30)95-36-19-32(18-34(79)25-36)53-62(88)73-54-33-23-48(96-45-10-4-28(16-39(45)68)17-41(59(85)71-53)70-60(52)86)58(93-14-12-77)49(24-33)97-46-11-7-31(21-40(46)69)57(84)56-64(90)74-55(65(91)94-15-13-78)38-26-35(80)27-44(83)50(38)37-20-29(5-8-42(37)81)51(61(87)75-56)72-63(54)89/h4-11,16,18-27,41,51-57,77-84H,12-15,17H2,1-3H3,(H,70,86)(H,71,85)(H,72,89)(H,73,88)(H,74,90)(H,75,87)(H,76,92)/t41-,51-,52+,53+,54-,55-,56+,57-/m1/s1.

What are the key properties of 2-hydroxyethyl (1S,2R,19R,22S,34S,37R,40R,52R)-5,15-dichloro-2,26,31,44,47,49-hexahydroxy-64-(2-hydroxyethoxy)-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(51),47,49,62,65-henicosaene-52-carboxylate?

2-hydroxyethyl (1S,2R,19R,22S,34S,37R,40R,52R)-5,15-dichloro-2,26,31,44,47,49-hexahydroxy-64-(2-hydroxyethoxy)-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(51),47,49,62,65-henicosaene-52-carboxylate has a molecular weight of 1387.16 g/mol, XLogP of 5.67, 7 rotatable bonds, 15 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxyethyl (1S,2R,19R,22S,34S,37R,40R,52R)-5,15-dichloro-2,26,31,44,47,49-hexahydroxy-64-(2-hydroxyethoxy)-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(51),47,49,62,65-henicosaene-52-carboxylate is sourced from PubChem (CID 135898596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).