(1S,2R,19R,34S,37R,40R,52R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,15-dichloro-64-[(2S,3R,4R,5S,6R)-3-[[(Z)-dec-4-enoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-26,31,44,49-tetrahydroxy-21,22,35,38,54,56,59-heptaoxo-47-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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

C88H92Cl2N8O34 — CID 22835129

About (1S,2R,19R,34S,37R,40R,52R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,15-dichloro-64-[(2S,3R,4R,5S,6R)-3-[[(Z)-dec-4-enoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-26,31,44,49-tetrahydroxy-21,22,35,38,54,56,59-heptaoxo-47-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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,34S,37R,40R,52R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,15-dichloro-64-[(2S,3R,4R,5S,6R)-3-[[(Z)-dec-4-enoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-26,31,44,49-tetrahydroxy-21,22,35,38,54,56,59-heptaoxo-47-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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 22835129) has the molecular formula C88H92Cl2N8O34 and a molecular weight of 1876.63 g/mol. Its IUPAC name is (1S,2R,19R,34S,37R,40R,52R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,15-dichloro-64-[(2S,3R,4R,5S,6R)-3-[[(Z)-dec-4-enoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-26,31,44,49-tetrahydroxy-21,22,35,38,54,56,59-heptaoxo-47-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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,34S,37R,40R,52R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,15-dichloro-64-[(2S,3R,4R,5S,6R)-3-[[(Z)-dec-4-enoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-26,31,44,49-tetrahydroxy-21,22,35,38,54,56,59-heptaoxo-47-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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: 22835129
• Molecular Formula: C88H92Cl2N8O34
• Molecular Weight: 1876.63 g/mol
• Exact Mass: 1874.51
• IUPAC Name: (1S,2R,19R,34S,37R,40R,52R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,15-dichloro-64-[(2S,3R,4R,5S,6R)-3-[[(Z)-dec-4-enoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-26,31,44,49-tetrahydroxy-21,22,35,38,54,56,59-heptaoxo-47-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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: CCCCC/C=C\CCC(=O)N[C@H]1[C@H](Oc2c3cc4cc2Oc2ccc(cc2Cl)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]2NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H]4NC(=O)[C@@H](Cc5ccc(c(Cl)c5)O3)NC(=O)C(=O)c3ccc(O)c(c3)Oc3cc(O)cc4c3)c3ccc(O)c(c3)-c3c(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc(O)cc3[C@H](C(=O)O)NC2=O)O[C@H](CO)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C88H92Cl2N8O34/c1-3-4-5-6-7-8-9-10-60(107)93-67-74(113)71(110)58(32-100)129-87(67)132-78-55-26-40-27-56(78)126-52-18-14-38(24-47(52)90)77(131-86-66(91-34(2)102)73(112)70(109)57(31-99)128-86)68-83(120)97-65(85(122)123)45-29-42(104)30-54(127-88-76(115)75(114)72(111)59(33-101)130-88)61(45)44-23-36(12-15-49(44)105)62(80(117)98-68)95-82(119)64(40)96-81(118)63-39-21-41(103)28-43(22-39)124-53-25-37(13-16-50(53)106)69(108)84(121)92-48(79(116)94-63)20-35-11-17-51(125-55)46(89)19-35/h7-8,11-19,21-30,48,57-59,62-68,70-77,86-88,99-101,103-106,109-115H,3-6,9-10,20,31-33H2,1-2H3,(H,91,102)(H,92,121)(H,93,107)(H,94,116)(H,95,119)(H,96,118)(H,97,120)(H,98,117)(H,122,123)/b8-7-/t48-,57-,58-,59-,62-,63+,64-,65-,66-,67-,68+,70-,71-,72-,73-,74-,75+,76+,77-,86+,87+,88+/m1/s1
• InChIKey: CAAMQXOTIVYSMX-QZGKSKSHSA-N
• XLogP: 1.12
• TPSA: 653.46 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 33
• Rotatable Bonds: 19
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1876.63
LogP ≤ 5	1.12
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,19R,34S,37R,40R,52R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,15-dichloro-64-[(2S,3R,4R,5S,6R)-3-[[(Z)-dec-4-enoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-26,31,44,49-tetrahydroxy-21,22,35,38,54,56,59-heptaoxo-47-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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,34S,37R,40R,52R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,15-dichloro-64-[(2S,3R,4R,5S,6R)-3-[[(Z)-dec-4-enoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-26,31,44,49-tetrahydroxy-21,22,35,38,54,56,59-heptaoxo-47-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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 22835129) is (1S,2R,19R,34S,37R,40R,52R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,15-dichloro-64-[(2S,3R,4R,5S,6R)-3-[[(Z)-dec-4-enoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-26,31,44,49-tetrahydroxy-21,22,35,38,54,56,59-heptaoxo-47-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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,34S,37R,40R,52R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,15-dichloro-64-[(2S,3R,4R,5S,6R)-3-[[(Z)-dec-4-enoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-26,31,44,49-tetrahydroxy-21,22,35,38,54,56,59-heptaoxo-47-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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,34S,37R,40R,52R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,15-dichloro-64-[(2S,3R,4R,5S,6R)-3-[[(Z)-dec-4-enoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-26,31,44,49-tetrahydroxy-21,22,35,38,54,56,59-heptaoxo-47-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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 CCCCC/C=C\CCC(=O)N[C@H]1[C@H](Oc2c3cc4cc2Oc2ccc(cc2Cl)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]2NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H]4NC(=O)[C@@H](Cc5ccc(c(Cl)c5)O3)NC(=O)C(=O)c3ccc(O)c(c3)Oc3cc(O)cc4c3)c3ccc(O)c(c3)-c3c(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc(O)cc3[C@H](C(=O)O)NC2=O)O[C@H](CO)[C@@H](O)[C@@H]1O.

What is the InChIKey of (1S,2R,19R,34S,37R,40R,52R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,15-dichloro-64-[(2S,3R,4R,5S,6R)-3-[[(Z)-dec-4-enoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-26,31,44,49-tetrahydroxy-21,22,35,38,54,56,59-heptaoxo-47-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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 CAAMQXOTIVYSMX-QZGKSKSHSA-N. The full InChI is InChI=1S/C88H92Cl2N8O34/c1-3-4-5-6-7-8-9-10-60(107)93-67-74(113)71(110)58(32-100)129-87(67)132-78-55-26-40-27-56(78)126-52-18-14-38(24-47(52)90)77(131-86-66(91-34(2)102)73(112)70(109)57(31-99)128-86)68-83(120)97-65(85(122)123)45-29-42(104)30-54(127-88-76(115)75(114)72(111)59(33-101)130-88)61(45)44-23-36(12-15-49(44)105)62(80(117)98-68)95-82(119)64(40)96-81(118)63-39-21-41(103)28-43(22-39)124-53-25-37(13-16-50(53)106)69(108)84(121)92-48(79(116)94-63)20-35-11-17-51(125-55)46(89)19-35/h7-8,11-19,21-30,48,57-59,62-68,70-77,86-88,99-101,103-106,109-115H,3-6,9-10,20,31-33H2,1-2H3,(H,91,102)(H,92,121)(H,93,107)(H,94,116)(H,95,119)(H,96,118)(H,97,120)(H,98,117)(H,122,123)/b8-7-/t48-,57-,58-,59-,62-,63+,64-,65-,66-,67-,68+,70-,71-,72-,73-,74-,75+,76+,77-,86+,87+,88+/m1/s1.

What are the key properties of (1S,2R,19R,34S,37R,40R,52R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,15-dichloro-64-[(2S,3R,4R,5S,6R)-3-[[(Z)-dec-4-enoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-26,31,44,49-tetrahydroxy-21,22,35,38,54,56,59-heptaoxo-47-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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,34S,37R,40R,52R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,15-dichloro-64-[(2S,3R,4R,5S,6R)-3-[[(Z)-dec-4-enoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-26,31,44,49-tetrahydroxy-21,22,35,38,54,56,59-heptaoxo-47-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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 1876.63 g/mol, XLogP of 1.12, 19 rotatable bonds, 23 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,19R,34S,37R,40R,52R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,15-dichloro-64-[(2S,3R,4R,5S,6R)-3-[[(Z)-dec-4-enoyl]amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-26,31,44,49-tetrahydroxy-21,22,35,38,54,56,59-heptaoxo-47-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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 22835129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).