(1S,2R,19R,22R,34S,37R,40R,52R)-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-22-[4-[2-[2-[2-[2-[[(2R,3R,4S,5R,6S)-3-hydroxy-6-methoxy-4,5-dioctoxyoxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]-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-carboxylic acid;methane

C101H124Cl2N10O33 — CID 118706675

About (1S,2R,19R,22R,34S,37R,40R,52R)-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-22-[4-[2-[2-[2-[2-[[(2R,3R,4S,5R,6S)-3-hydroxy-6-methoxy-4,5-dioctoxyoxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]-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-carboxylic acid;methane

(1S,2R,19R,22R,34S,37R,40R,52R)-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-22-[4-[2-[2-[2-[2-[[(2R,3R,4S,5R,6S)-3-hydroxy-6-methoxy-4,5-dioctoxyoxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]-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-carboxylic acid;methane (PubChem CID 118706675) has the molecular formula C101H124Cl2N10O33 and a molecular weight of 2077.05 g/mol. Its IUPAC name is (1S,2R,19R,22R,34S,37R,40R,52R)-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-22-[4-[2-[2-[2-[2-[[(2R,3R,4S,5R,6S)-3-hydroxy-6-methoxy-4,5-dioctoxyoxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]-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-carboxylic acid;methane.

Molecular Properties

• Compound Name: (1S,2R,19R,22R,34S,37R,40R,52R)-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-22-[4-[2-[2-[2-[2-[[(2R,3R,4S,5R,6S)-3-hydroxy-6-methoxy-4,5-dioctoxyoxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]-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-carboxylic acid;methane
• PubChem CID: 118706675
• Molecular Formula: C101H124Cl2N10O33
• Molecular Weight: 2077.05 g/mol
• Exact Mass: 2074.77
• IUPAC Name: (1S,2R,19R,22R,34S,37R,40R,52R)-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-22-[4-[2-[2-[2-[2-[[(2R,3R,4S,5R,6S)-3-hydroxy-6-methoxy-4,5-dioctoxyoxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]-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-carboxylic acid;methane
• SMILES: C.CCCCCCCCO[C@H]1[C@@H](OC)O[C@H](COCCOCCOCCOCCOCc2cn([C@H]3C(=O)N[C@@H]4Cc5ccc(c(Cl)c5)Oc5cc6cc(c5O)Oc5ccc(cc5Cl)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@@H]5NC(=O)[C@H](NC(=O)[C@@H]6NC(=O)[C@@H](NC4=O)c4cc(O)cc(c4)Oc4cc3ccc4O)c3ccc(O)c(c3)-c3c(O)cc(O)cc3[C@H](C(=O)O)NC5=O)nn2)[C@@H](O)[C@@H]1OCCCCCCCC
• InChI: InChI=1S/C100H120Cl2N10O33.CH4/c1-5-7-9-11-13-15-25-138-90-87(122)76(144-100(132-4)91(90)139-26-16-14-12-10-8-6-2)50-137-34-32-135-30-28-133-27-29-134-31-33-136-49-58-47-112(111-110-58)84-54-19-22-68(118)72(41-54)140-61-38-56(37-59(115)44-61)79-94(126)107-80-57-42-73(141-70-23-17-52(35-64(70)101)36-66(92(124)105-79)104-97(84)129)85(120)74(43-57)142-71-24-20-55(40-65(71)102)89(145-99-82(103-51(3)114)88(123)86(121)75(48-113)143-99)83-96(128)108-81(98(130)131)63-45-60(116)46-69(119)77(63)62-39-53(18-21-67(62)117)78(93(125)109-83)106-95(80)127;/h17-24,35,37-47,66,75-76,78-84,86-91,99-100,113,115-123H,5-16,25-34,36,48-50H2,1-4H3,(H,103,114)(H,104,129)(H,105,124)(H,106,127)(H,107,126)(H,108,128)(H,109,125)(H,130,131);1H4/t66-,75-,76-,78-,79+,80-,81-,82-,83+,84-,86-,87-,88-,89-,90+,91-,99+,100+;/m1./s1
• InChIKey: RMBCGZHKZPMJOY-LOGXFITOSA-N
• XLogP: 8.58
• TPSA: 603.23 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 35
• Rotatable Bonds: 39
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2077.05
LogP ≤ 5	8.58
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2R,19R,22R,34S,37R,40R,52R)-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-22-[4-[2-[2-[2-[2-[[(2R,3R,4S,5R,6S)-3-hydroxy-6-methoxy-4,5-dioctoxyoxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]-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-carboxylic acid;methane?

The IUPAC name of (1S,2R,19R,22R,34S,37R,40R,52R)-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-22-[4-[2-[2-[2-[2-[[(2R,3R,4S,5R,6S)-3-hydroxy-6-methoxy-4,5-dioctoxyoxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]-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-carboxylic acid;methane (CID 118706675) is (1S,2R,19R,22R,34S,37R,40R,52R)-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-22-[4-[2-[2-[2-[2-[[(2R,3R,4S,5R,6S)-3-hydroxy-6-methoxy-4,5-dioctoxyoxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]-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-carboxylic acid;methane.

What is the SMILES notation for (1S,2R,19R,22R,34S,37R,40R,52R)-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-22-[4-[2-[2-[2-[2-[[(2R,3R,4S,5R,6S)-3-hydroxy-6-methoxy-4,5-dioctoxyoxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]-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-carboxylic acid;methane?

The canonical SMILES for (1S,2R,19R,22R,34S,37R,40R,52R)-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-22-[4-[2-[2-[2-[2-[[(2R,3R,4S,5R,6S)-3-hydroxy-6-methoxy-4,5-dioctoxyoxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]-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-carboxylic acid;methane is C.CCCCCCCCO[C@H]1[C@@H](OC)O[C@H](COCCOCCOCCOCCOCc2cn([C@H]3C(=O)N[C@@H]4Cc5ccc(c(Cl)c5)Oc5cc6cc(c5O)Oc5ccc(cc5Cl)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@@H]5NC(=O)[C@H](NC(=O)[C@@H]6NC(=O)[C@@H](NC4=O)c4cc(O)cc(c4)Oc4cc3ccc4O)c3ccc(O)c(c3)-c3c(O)cc(O)cc3[C@H](C(=O)O)NC5=O)nn2)[C@@H](O)[C@@H]1OCCCCCCCC.

What is the InChIKey of (1S,2R,19R,22R,34S,37R,40R,52R)-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-22-[4-[2-[2-[2-[2-[[(2R,3R,4S,5R,6S)-3-hydroxy-6-methoxy-4,5-dioctoxyoxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]-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-carboxylic acid;methane?

The InChIKey is RMBCGZHKZPMJOY-LOGXFITOSA-N. The full InChI is InChI=1S/C100H120Cl2N10O33.CH4/c1-5-7-9-11-13-15-25-138-90-87(122)76(144-100(132-4)91(90)139-26-16-14-12-10-8-6-2)50-137-34-32-135-30-28-133-27-29-134-31-33-136-49-58-47-112(111-110-58)84-54-19-22-68(118)72(41-54)140-61-38-56(37-59(115)44-61)79-94(126)107-80-57-42-73(141-70-23-17-52(35-64(70)101)36-66(92(124)105-79)104-97(84)129)85(120)74(43-57)142-71-24-20-55(40-65(71)102)89(145-99-82(103-51(3)114)88(123)86(121)75(48-113)143-99)83-96(128)108-81(98(130)131)63-45-60(116)46-69(119)77(63)62-39-53(18-21-67(62)117)78(93(125)109-83)106-95(80)127;/h17-24,35,37-47,66,75-76,78-84,86-91,99-100,113,115-123H,5-16,25-34,36,48-50H2,1-4H3,(H,103,114)(H,104,129)(H,105,124)(H,106,127)(H,107,126)(H,108,128)(H,109,125)(H,130,131);1H4/t66-,75-,76-,78-,79+,80-,81-,82-,83+,84-,86-,87-,88-,89-,90+,91-,99+,100+;/m1./s1.

What are the key properties of (1S,2R,19R,22R,34S,37R,40R,52R)-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-22-[4-[2-[2-[2-[2-[[(2R,3R,4S,5R,6S)-3-hydroxy-6-methoxy-4,5-dioctoxyoxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]-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-carboxylic acid;methane?

(1S,2R,19R,22R,34S,37R,40R,52R)-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-22-[4-[2-[2-[2-[2-[[(2R,3R,4S,5R,6S)-3-hydroxy-6-methoxy-4,5-dioctoxyoxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]-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-carboxylic acid;methane has a molecular weight of 2077.05 g/mol, XLogP of 8.58, 39 rotatable bonds, 18 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,19R,22R,34S,37R,40R,52R)-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-22-[4-[2-[2-[2-[2-[[(2R,3R,4S,5R,6S)-3-hydroxy-6-methoxy-4,5-dioctoxyoxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]-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-carboxylic acid;methane is sourced from PubChem (CID 118706675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).