(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)-6-methoxy-3-[(4-methoxyphenyl)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

C108H128Cl2N10O34 — CID 118706674

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)-6-methoxy-3-[(4-methoxyphenyl)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

(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)-6-methoxy-3-[(4-methoxyphenyl)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 (PubChem CID 118706674) has the molecular formula C108H128Cl2N10O34 and a molecular weight of 2181.15 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)-6-methoxy-3-[(4-methoxyphenyl)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.

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)-6-methoxy-3-[(4-methoxyphenyl)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
• PubChem CID: 118706674
• Molecular Formula: C108H128Cl2N10O34
• Molecular Weight: 2181.15 g/mol
• Exact Mass: 2178.80
• 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)-6-methoxy-3-[(4-methoxyphenyl)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
• SMILES: CCCCCCCCO[C@@H]1[C@@H](OCCCCCCCC)[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]1OCc1ccc(OC)cc1
• InChI: InChI=1S/C108H128Cl2N10O34/c1-6-8-10-12-14-16-30-146-98-97(148-54-58-18-24-68(139-4)25-19-58)84(153-108(140-5)99(98)147-31-17-15-13-11-9-7-2)56-145-39-37-143-35-33-141-32-34-142-36-38-144-55-65-52-120(119-118-65)92-61-22-27-76(126)80(46-61)149-69-43-63(42-66(123)49-69)87-102(133)115-88-64-47-81(150-78-28-20-59(40-72(78)109)41-74(100(131)113-87)112-105(92)136)93(128)82(48-64)151-79-29-23-62(45-73(79)110)96(154-107-90(111-57(3)122)95(130)94(129)83(53-121)152-107)91-104(135)116-89(106(137)138)71-50-67(124)51-77(127)85(71)70-44-60(21-26-75(70)125)86(101(132)117-91)114-103(88)134/h18-29,40,42-52,74,83-84,86-92,94-99,107-108,121,123-130H,6-17,30-39,41,53-56H2,1-5H3,(H,111,122)(H,112,136)(H,113,131)(H,114,134)(H,115,133)(H,116,135)(H,117,132)(H,137,138)/t74-,83-,84-,86-,87+,88-,89-,90-,91+,92-,94-,95-,96-,97-,98+,99-,107+,108+/m1/s1
• InChIKey: WCYYMNSCLIBBRN-ALEBHVACSA-N
• XLogP: 10.17
• TPSA: 601.46 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 36
• Rotatable Bonds: 43
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2181.15
LogP ≤ 5	10.17
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	36

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)-6-methoxy-3-[(4-methoxyphenyl)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?

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)-6-methoxy-3-[(4-methoxyphenyl)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 (CID 118706674) 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)-6-methoxy-3-[(4-methoxyphenyl)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.

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)-6-methoxy-3-[(4-methoxyphenyl)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?

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)-6-methoxy-3-[(4-methoxyphenyl)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 is CCCCCCCCO[C@@H]1[C@@H](OCCCCCCCC)[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]1OCc1ccc(OC)cc1.

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)-6-methoxy-3-[(4-methoxyphenyl)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?

The InChIKey is WCYYMNSCLIBBRN-ALEBHVACSA-N. The full InChI is InChI=1S/C108H128Cl2N10O34/c1-6-8-10-12-14-16-30-146-98-97(148-54-58-18-24-68(139-4)25-19-58)84(153-108(140-5)99(98)147-31-17-15-13-11-9-7-2)56-145-39-37-143-35-33-141-32-34-142-36-38-144-55-65-52-120(119-118-65)92-61-22-27-76(126)80(46-61)149-69-43-63(42-66(123)49-69)87-102(133)115-88-64-47-81(150-78-28-20-59(40-72(78)109)41-74(100(131)113-87)112-105(92)136)93(128)82(48-64)151-79-29-23-62(45-73(79)110)96(154-107-90(111-57(3)122)95(130)94(129)83(53-121)152-107)91-104(135)116-89(106(137)138)71-50-67(124)51-77(127)85(71)70-44-60(21-26-75(70)125)86(101(132)117-91)114-103(88)134/h18-29,40,42-52,74,83-84,86-92,94-99,107-108,121,123-130H,6-17,30-39,41,53-56H2,1-5H3,(H,111,122)(H,112,136)(H,113,131)(H,114,134)(H,115,133)(H,116,135)(H,117,132)(H,137,138)/t74-,83-,84-,86-,87+,88-,89-,90-,91+,92-,94-,95-,96-,97-,98+,99-,107+,108+/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)-6-methoxy-3-[(4-methoxyphenyl)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?

(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)-6-methoxy-3-[(4-methoxyphenyl)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 has a molecular weight of 2181.15 g/mol, XLogP of 10.17, 43 rotatable bonds, 17 hydrogen bond donors, and 36 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)-6-methoxy-3-[(4-methoxyphenyl)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 is sourced from PubChem (CID 118706674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).