methyl (1S,2R,19R,22S,34S,37R,40R,52R)-5,15-dichloro-2,26,31,44,47,49,64-heptahydroxy-21,35,38,54,56,59-hexaoxo-22-(phenylmethoxycarbonylamino)-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

C67H53Cl2N7O20 — CID 135898740

About methyl (1S,2R,19R,22S,34S,37R,40R,52R)-5,15-dichloro-2,26,31,44,47,49,64-heptahydroxy-21,35,38,54,56,59-hexaoxo-22-(phenylmethoxycarbonylamino)-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

methyl (1S,2R,19R,22S,34S,37R,40R,52R)-5,15-dichloro-2,26,31,44,47,49,64-heptahydroxy-21,35,38,54,56,59-hexaoxo-22-(phenylmethoxycarbonylamino)-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 135898740) has the molecular formula C67H53Cl2N7O20 and a molecular weight of 1347.10 g/mol. Its IUPAC name is methyl (1S,2R,19R,22S,34S,37R,40R,52R)-5,15-dichloro-2,26,31,44,47,49,64-heptahydroxy-21,35,38,54,56,59-hexaoxo-22-(phenylmethoxycarbonylamino)-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: methyl (1S,2R,19R,22S,34S,37R,40R,52R)-5,15-dichloro-2,26,31,44,47,49,64-heptahydroxy-21,35,38,54,56,59-hexaoxo-22-(phenylmethoxycarbonylamino)-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: 135898740
• Molecular Formula: C67H53Cl2N7O20
• Molecular Weight: 1347.10 g/mol
• Exact Mass: 1345.27
• IUPAC Name: methyl (1S,2R,19R,22S,34S,37R,40R,52R)-5,15-dichloro-2,26,31,44,47,49,64-heptahydroxy-21,35,38,54,56,59-hexaoxo-22-(phenylmethoxycarbonylamino)-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: COC(=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](NC(=O)OCc2ccccc2)c2ccc(O)c(c2)Oc2cc(O)cc4c2)c2ccc(O)c(c2)-c2c(O)cc(O)cc21
• InChI: InChI=1S/C67H53Cl2N7O20/c1-92-66(90)56-39-25-36(78)26-45(81)51(39)38-19-30(8-11-43(38)79)52-62(86)75-57(65(89)74-56)58(82)32-10-14-47(41(69)20-32)96-50-23-34-22-49(59(50)83)95-46-13-7-29(15-40(46)68)16-42-60(84)71-54(63(87)73-55(34)64(88)72-52)33-17-35(77)24-37(18-33)94-48-21-31(9-12-44(48)80)53(61(85)70-42)76-67(91)93-27-28-5-3-2-4-6-28/h2-15,17-26,42,52-58,77-83H,16,27H2,1H3,(H,70,85)(H,71,84)(H,72,88)(H,73,87)(H,74,89)(H,75,86)(H,76,91)/t42-,52-,53+,54+,55-,56-,57+,58-/m1/s1
• InChIKey: HZOZJQXBEIPEMQ-BSAUBSJJSA-N
• XLogP: 7.04
• TPSA: 408.53 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 20
• Rotatable Bonds: 4
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1347.10
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,19R,22S,34S,37R,40R,52R)-5,15-dichloro-2,26,31,44,47,49,64-heptahydroxy-21,35,38,54,56,59-hexaoxo-22-(phenylmethoxycarbonylamino)-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 methyl (1S,2R,19R,22S,34S,37R,40R,52R)-5,15-dichloro-2,26,31,44,47,49,64-heptahydroxy-21,35,38,54,56,59-hexaoxo-22-(phenylmethoxycarbonylamino)-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 135898740) is methyl (1S,2R,19R,22S,34S,37R,40R,52R)-5,15-dichloro-2,26,31,44,47,49,64-heptahydroxy-21,35,38,54,56,59-hexaoxo-22-(phenylmethoxycarbonylamino)-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 methyl (1S,2R,19R,22S,34S,37R,40R,52R)-5,15-dichloro-2,26,31,44,47,49,64-heptahydroxy-21,35,38,54,56,59-hexaoxo-22-(phenylmethoxycarbonylamino)-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 methyl (1S,2R,19R,22S,34S,37R,40R,52R)-5,15-dichloro-2,26,31,44,47,49,64-heptahydroxy-21,35,38,54,56,59-hexaoxo-22-(phenylmethoxycarbonylamino)-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 COC(=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](NC(=O)OCc2ccccc2)c2ccc(O)c(c2)Oc2cc(O)cc4c2)c2ccc(O)c(c2)-c2c(O)cc(O)cc21.

What is the InChIKey of methyl (1S,2R,19R,22S,34S,37R,40R,52R)-5,15-dichloro-2,26,31,44,47,49,64-heptahydroxy-21,35,38,54,56,59-hexaoxo-22-(phenylmethoxycarbonylamino)-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 HZOZJQXBEIPEMQ-BSAUBSJJSA-N. The full InChI is InChI=1S/C67H53Cl2N7O20/c1-92-66(90)56-39-25-36(78)26-45(81)51(39)38-19-30(8-11-43(38)79)52-62(86)75-57(65(89)74-56)58(82)32-10-14-47(41(69)20-32)96-50-23-34-22-49(59(50)83)95-46-13-7-29(15-40(46)68)16-42-60(84)71-54(63(87)73-55(34)64(88)72-52)33-17-35(77)24-37(18-33)94-48-21-31(9-12-44(48)80)53(61(85)70-42)76-67(91)93-27-28-5-3-2-4-6-28/h2-15,17-26,42,52-58,77-83H,16,27H2,1H3,(H,70,85)(H,71,84)(H,72,88)(H,73,87)(H,74,89)(H,75,86)(H,76,91)/t42-,52-,53+,54+,55-,56-,57+,58-/m1/s1.

What are the key properties of methyl (1S,2R,19R,22S,34S,37R,40R,52R)-5,15-dichloro-2,26,31,44,47,49,64-heptahydroxy-21,35,38,54,56,59-hexaoxo-22-(phenylmethoxycarbonylamino)-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?

methyl (1S,2R,19R,22S,34S,37R,40R,52R)-5,15-dichloro-2,26,31,44,47,49,64-heptahydroxy-21,35,38,54,56,59-hexaoxo-22-(phenylmethoxycarbonylamino)-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 1347.10 g/mol, XLogP of 7.04, 4 rotatable bonds, 14 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1S,2R,19R,22S,34S,37R,40R,52R)-5,15-dichloro-2,26,31,44,47,49,64-heptahydroxy-21,35,38,54,56,59-hexaoxo-22-(phenylmethoxycarbonylamino)-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 135898740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).