(1S,2R,19R,22R,34S,37R,40R,52S)-2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,15-dichloro-26,31,44,47,49,64-hexahydroxy-21,35,38,54,56,59-hexaoxo-22-(1-phenylsulfanylisoindol-2-yl)-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-carboxylic acid

C80H66Cl2N8O23S — CID 71457845

IUPAC(1S,2R,19R,22R,34S,37R,40R,52S)-2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,15-dichloro-26,31,44,47,49,64-hexahydroxy-21,35,38,54,56,59-hexaoxo-22-(1-phenylsulfanylisoindol-2-yl)-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-carboxylic acid
SMILESCC(=O)N[C@H]1[C@H](O[C@@H]2c3ccc(c(Cl)c3)Oc3cc4cc(c3O)Oc3ccc(cc3Cl)C[C@H]3NC(=O)[C@H](n5cc6ccccc6c5Sc5ccccc5)c5ccc(O)c(c5)Oc5cc(O)cc(c5)[C@H](NC3=O)C(=O)N[C@H]4C(=O)N[C@H]3C(=O)N[C@@H]2C(=O)N[C@H](C(=O)O)c2cc(O)cc(O)c2-c2cc3ccc2O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C80H66Cl2N8O23S/c1-33(92)83-65-70(100)69(99)59(32-91)112-80(65)113-71-37-14-18-55(49(82)24-37)111-58-27-40-26-57(68(58)98)110-54-17-11-34(19-48(54)81)20-50-72(101)85-62(74(103)87-63(40)75(104)86-61-35-12-15-51(95)46(23-35)60-47(29-42(94)30-53(60)97)64(79(107)108)88-76(105)66(71)89-73(61)102)39-21-41(93)28-43(22-39)109-56-25-36(13-16-52(56)96)67(77(106)84-50)90-31-38-7-5-6-10-45(38)78(90)114-44-8-3-2-4-9-44/h2-19,21-31,50,59,61-67,69-71,80,91,93-100H,20,32H2,1H3,(H,83,92)(H,84,106)(H,85,101)(H,86,104)(H,87,103)(H,88,105)(H,89,102)(H,107,108)/t50-,59-,61-,62+,63-,64+,65-,66+,67-,69-,70-,71-,80+/m1/s1
InChIKeyUTPAFYSEEPBHNK-ICIMYFIHSA-N
MW1610.41 g/mol
LogP7.65
Rot. Bonds8

About (1S,2R,19R,22R,34S,37R,40R,52S)-2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,15-dichloro-26,31,44,47,49,64-hexahydroxy-21,35,38,54,56,59-hexaoxo-22-(1-phenylsulfanylisoindol-2-yl)-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-carboxylic acid

(1S,2R,19R,22R,34S,37R,40R,52S)-2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,15-dichloro-26,31,44,47,49,64-hexahydroxy-21,35,38,54,56,59-hexaoxo-22-(1-phenylsulfanylisoindol-2-yl)-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-carboxylic acid (PubChem CID 71457845) has the molecular formula C80H66Cl2N8O23S and a molecular weight of 1610.41 g/mol. Its IUPAC name is (1S,2R,19R,22R,34S,37R,40R,52S)-2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,15-dichloro-26,31,44,47,49,64-hexahydroxy-21,35,38,54,56,59-hexaoxo-22-(1-phenylsulfanylisoindol-2-yl)-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-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,19R,22R,34S,37R,40R,52S)-2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,15-dichloro-26,31,44,47,49,64-hexahydroxy-21,35,38,54,56,59-hexaoxo-22-(1-phenylsulfanylisoindol-2-yl)-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-carboxylic acid
PubChem CID71457845
Molecular FormulaC80H66Cl2N8O23S
Molecular Weight1610.41 g/mol
Exact Mass1608.33
IUPAC Name(1S,2R,19R,22R,34S,37R,40R,52S)-2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,15-dichloro-26,31,44,47,49,64-hexahydroxy-21,35,38,54,56,59-hexaoxo-22-(1-phenylsulfanylisoindol-2-yl)-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-carboxylic acid
SMILESCC(=O)N[C@H]1[C@H](O[C@@H]2c3ccc(c(Cl)c3)Oc3cc4cc(c3O)Oc3ccc(cc3Cl)C[C@H]3NC(=O)[C@H](n5cc6ccccc6c5Sc5ccccc5)c5ccc(O)c(c5)Oc5cc(O)cc(c5)[C@H](NC3=O)C(=O)N[C@H]4C(=O)N[C@H]3C(=O)N[C@@H]2C(=O)N[C@H](C(=O)O)c2cc(O)cc(O)c2-c2cc3ccc2O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C80H66Cl2N8O23S/c1-33(92)83-65-70(100)69(99)59(32-91)112-80(65)113-71-37-14-18-55(49(82)24-37)111-58-27-40-26-57(68(58)98)110-54-17-11-34(19-48(54)81)20-50-72(101)85-62(74(103)87-63(40)75(104)86-61-35-12-15-51(95)46(23-35)60-47(29-42(94)30-53(60)97)64(79(107)108)88-76(105)66(71)89-73(61)102)39-21-41(93)28-43(22-39)109-56-25-36(13-16-52(56)96)67(77(106)84-50)90-31-38-7-5-6-10-45(38)78(90)114-44-8-3-2-4-9-44/h2-19,21-31,50,59,61-67,69-71,80,91,93-100H,20,32H2,1H3,(H,83,92)(H,84,106)(H,85,101)(H,86,104)(H,87,103)(H,88,105)(H,89,102)(H,107,108)/t50-,59-,61-,62+,63-,64+,65-,66+,67-,69-,70-,71-,80+/m1/s1
InChIKeyUTPAFYSEEPBHNK-ICIMYFIHSA-N
XLogP7.65
TPSA474.15 Ų
H-Bond Donors17
H-Bond Acceptors24
Rotatable Bonds8
Heavy Atoms114
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001610.41
LogP ≤ 57.65
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1024

Analyze (1S,2R,19R,22R,34S,37R,40R,52S)-2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,15-dichloro-26,31,44,47,49,64-hexahydroxy-21,35,38,54,56,59-hexaoxo-22-(1-phenylsulfanylisoindol-2-yl)-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-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,19R,22R,34S,37R,40R,52S)-2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,15-dichloro-26,31,44,47,49,64-hexahydroxy-21,35,38,54,56,59-hexaoxo-22-(1-phenylsulfanylisoindol-2-yl)-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-carboxylic acid?
The IUPAC name of (1S,2R,19R,22R,34S,37R,40R,52S)-2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,15-dichloro-26,31,44,47,49,64-hexahydroxy-21,35,38,54,56,59-hexaoxo-22-(1-phenylsulfanylisoindol-2-yl)-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-carboxylic acid (CID 71457845) is (1S,2R,19R,22R,34S,37R,40R,52S)-2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,15-dichloro-26,31,44,47,49,64-hexahydroxy-21,35,38,54,56,59-hexaoxo-22-(1-phenylsulfanylisoindol-2-yl)-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-carboxylic acid.
What is the SMILES notation for (1S,2R,19R,22R,34S,37R,40R,52S)-2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,15-dichloro-26,31,44,47,49,64-hexahydroxy-21,35,38,54,56,59-hexaoxo-22-(1-phenylsulfanylisoindol-2-yl)-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-carboxylic acid?
The canonical SMILES for (1S,2R,19R,22R,34S,37R,40R,52S)-2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,15-dichloro-26,31,44,47,49,64-hexahydroxy-21,35,38,54,56,59-hexaoxo-22-(1-phenylsulfanylisoindol-2-yl)-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-carboxylic acid is CC(=O)N[C@H]1[C@H](O[C@@H]2c3ccc(c(Cl)c3)Oc3cc4cc(c3O)Oc3ccc(cc3Cl)C[C@H]3NC(=O)[C@H](n5cc6ccccc6c5Sc5ccccc5)c5ccc(O)c(c5)Oc5cc(O)cc(c5)[C@H](NC3=O)C(=O)N[C@H]4C(=O)N[C@H]3C(=O)N[C@@H]2C(=O)N[C@H](C(=O)O)c2cc(O)cc(O)c2-c2cc3ccc2O)O[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of (1S,2R,19R,22R,34S,37R,40R,52S)-2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,15-dichloro-26,31,44,47,49,64-hexahydroxy-21,35,38,54,56,59-hexaoxo-22-(1-phenylsulfanylisoindol-2-yl)-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-carboxylic acid?
The InChIKey is UTPAFYSEEPBHNK-ICIMYFIHSA-N. The full InChI is InChI=1S/C80H66Cl2N8O23S/c1-33(92)83-65-70(100)69(99)59(32-91)112-80(65)113-71-37-14-18-55(49(82)24-37)111-58-27-40-26-57(68(58)98)110-54-17-11-34(19-48(54)81)20-50-72(101)85-62(74(103)87-63(40)75(104)86-61-35-12-15-51(95)46(23-35)60-47(29-42(94)30-53(60)97)64(79(107)108)88-76(105)66(71)89-73(61)102)39-21-41(93)28-43(22-39)109-56-25-36(13-16-52(56)96)67(77(106)84-50)90-31-38-7-5-6-10-45(38)78(90)114-44-8-3-2-4-9-44/h2-19,21-31,50,59,61-67,69-71,80,91,93-100H,20,32H2,1H3,(H,83,92)(H,84,106)(H,85,101)(H,86,104)(H,87,103)(H,88,105)(H,89,102)(H,107,108)/t50-,59-,61-,62+,63-,64+,65-,66+,67-,69-,70-,71-,80+/m1/s1.
What are the key properties of (1S,2R,19R,22R,34S,37R,40R,52S)-2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,15-dichloro-26,31,44,47,49,64-hexahydroxy-21,35,38,54,56,59-hexaoxo-22-(1-phenylsulfanylisoindol-2-yl)-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-carboxylic acid?
(1S,2R,19R,22R,34S,37R,40R,52S)-2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,15-dichloro-26,31,44,47,49,64-hexahydroxy-21,35,38,54,56,59-hexaoxo-22-(1-phenylsulfanylisoindol-2-yl)-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-carboxylic acid has a molecular weight of 1610.41 g/mol, XLogP of 7.65, 8 rotatable bonds, 17 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,19R,22R,34S,37R,40R,52S)-2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,15-dichloro-26,31,44,47,49,64-hexahydroxy-21,35,38,54,56,59-hexaoxo-22-(1-phenylsulfanylisoindol-2-yl)-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-carboxylic acid is sourced from PubChem (CID 71457845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).