(1S,2R,19R,22S,34S,37R,40R,52S)-5,32-dichloro-64-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-6-methoxycarbonyl-3-(undecanoylamino)oxan-2-yl]oxy-2,26,31,44,47,49-hexahydroxy-22-(methylamino)-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(63),15,17(62),23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,65-henicosaene-52-carboxylic acid

C77H78Cl2N8O24 — CID 135690065

About (1S,2R,19R,22S,34S,37R,40R,52S)-5,32-dichloro-64-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-6-methoxycarbonyl-3-(undecanoylamino)oxan-2-yl]oxy-2,26,31,44,47,49-hexahydroxy-22-(methylamino)-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(63),15,17(62),23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,65-henicosaene-52-carboxylic acid

(1S,2R,19R,22S,34S,37R,40R,52S)-5,32-dichloro-64-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-6-methoxycarbonyl-3-(undecanoylamino)oxan-2-yl]oxy-2,26,31,44,47,49-hexahydroxy-22-(methylamino)-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(63),15,17(62),23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,65-henicosaene-52-carboxylic acid (PubChem CID 135690065) has the molecular formula C77H78Cl2N8O24 and a molecular weight of 1570.41 g/mol. Its IUPAC name is (1S,2R,19R,22S,34S,37R,40R,52S)-5,32-dichloro-64-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-6-methoxycarbonyl-3-(undecanoylamino)oxan-2-yl]oxy-2,26,31,44,47,49-hexahydroxy-22-(methylamino)-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(63),15,17(62),23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,65-henicosaene-52-carboxylic acid.

Molecular Properties

• Compound Name: (1S,2R,19R,22S,34S,37R,40R,52S)-5,32-dichloro-64-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-6-methoxycarbonyl-3-(undecanoylamino)oxan-2-yl]oxy-2,26,31,44,47,49-hexahydroxy-22-(methylamino)-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(63),15,17(62),23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,65-henicosaene-52-carboxylic acid
• PubChem CID: 135690065
• Molecular Formula: C77H78Cl2N8O24
• Molecular Weight: 1570.41 g/mol
• Exact Mass: 1568.45
• IUPAC Name: (1S,2R,19R,22S,34S,37R,40R,52S)-5,32-dichloro-64-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-6-methoxycarbonyl-3-(undecanoylamino)oxan-2-yl]oxy-2,26,31,44,47,49-hexahydroxy-22-(methylamino)-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(63),15,17(62),23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,65-henicosaene-52-carboxylic acid
• SMILES: CCCCCCCCCCC(=O)N[C@H]1[C@H](Oc2c3cc4cc2Oc2ccc(cc2Cl)[C@@H](O)[C@@H]2NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H]4NC(=O)[C@@H](Cc5ccc(cc5)O3)NC(=O)[C@@H](NC)c3ccc(O)c(c3)Oc3cc(O)c(Cl)c4c3)c3ccc(O)c(c3)-c3c(O)cc(O)cc3[C@@H](C(=O)O)NC2=O)O[C@H](C(=O)OC)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C77H78Cl2N8O24/c1-4-5-6-7-8-9-10-11-12-54(93)82-63-65(95)66(96)68(76(105)106-3)111-77(63)110-67-52-27-37-28-53(67)109-50-22-17-36(25-44(50)78)64(94)62-74(102)86-61(75(103)104)42-29-38(88)30-48(91)55(42)41-24-34(15-20-46(41)89)58(71(99)87-62)83-72(100)59(37)84-73(101)60-43-31-40(32-49(92)56(43)79)108-51-26-35(16-21-47(51)90)57(80-2)70(98)81-45(69(97)85-60)23-33-13-18-39(107-52)19-14-33/h13-22,24-32,45,57-66,68,77,80,88-92,94-96H,4-12,23H2,1-3H3,(H,81,98)(H,82,93)(H,83,100)(H,84,101)(H,85,97)(H,86,102)(H,87,99)(H,103,104)/t45-,57+,58-,59-,60+,61+,62+,63-,64-,65-,66+,68+,77-/m1/s1
• InChIKey: JSUBJHQOYXAOMZ-HPNRTBEFSA-N
• XLogP: 6.55
• TPSA: 487.32 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 24
• Rotatable Bonds: 15
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1570.41
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	24

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,22S,34S,37R,40R,52S)-5,32-dichloro-64-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-6-methoxycarbonyl-3-(undecanoylamino)oxan-2-yl]oxy-2,26,31,44,47,49-hexahydroxy-22-(methylamino)-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(63),15,17(62),23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,65-henicosaene-52-carboxylic acid?

The IUPAC name of (1S,2R,19R,22S,34S,37R,40R,52S)-5,32-dichloro-64-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-6-methoxycarbonyl-3-(undecanoylamino)oxan-2-yl]oxy-2,26,31,44,47,49-hexahydroxy-22-(methylamino)-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(63),15,17(62),23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,65-henicosaene-52-carboxylic acid (CID 135690065) is (1S,2R,19R,22S,34S,37R,40R,52S)-5,32-dichloro-64-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-6-methoxycarbonyl-3-(undecanoylamino)oxan-2-yl]oxy-2,26,31,44,47,49-hexahydroxy-22-(methylamino)-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(63),15,17(62),23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,65-henicosaene-52-carboxylic acid.

What is the SMILES notation for (1S,2R,19R,22S,34S,37R,40R,52S)-5,32-dichloro-64-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-6-methoxycarbonyl-3-(undecanoylamino)oxan-2-yl]oxy-2,26,31,44,47,49-hexahydroxy-22-(methylamino)-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(63),15,17(62),23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,65-henicosaene-52-carboxylic acid?

The canonical SMILES for (1S,2R,19R,22S,34S,37R,40R,52S)-5,32-dichloro-64-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-6-methoxycarbonyl-3-(undecanoylamino)oxan-2-yl]oxy-2,26,31,44,47,49-hexahydroxy-22-(methylamino)-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(63),15,17(62),23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,65-henicosaene-52-carboxylic acid is CCCCCCCCCCC(=O)N[C@H]1[C@H](Oc2c3cc4cc2Oc2ccc(cc2Cl)[C@@H](O)[C@@H]2NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H]4NC(=O)[C@@H](Cc5ccc(cc5)O3)NC(=O)[C@@H](NC)c3ccc(O)c(c3)Oc3cc(O)c(Cl)c4c3)c3ccc(O)c(c3)-c3c(O)cc(O)cc3[C@@H](C(=O)O)NC2=O)O[C@H](C(=O)OC)[C@@H](O)[C@@H]1O.

What is the InChIKey of (1S,2R,19R,22S,34S,37R,40R,52S)-5,32-dichloro-64-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-6-methoxycarbonyl-3-(undecanoylamino)oxan-2-yl]oxy-2,26,31,44,47,49-hexahydroxy-22-(methylamino)-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(63),15,17(62),23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,65-henicosaene-52-carboxylic acid?

The InChIKey is JSUBJHQOYXAOMZ-HPNRTBEFSA-N. The full InChI is InChI=1S/C77H78Cl2N8O24/c1-4-5-6-7-8-9-10-11-12-54(93)82-63-65(95)66(96)68(76(105)106-3)111-77(63)110-67-52-27-37-28-53(67)109-50-22-17-36(25-44(50)78)64(94)62-74(102)86-61(75(103)104)42-29-38(88)30-48(91)55(42)41-24-34(15-20-46(41)89)58(71(99)87-62)83-72(100)59(37)84-73(101)60-43-31-40(32-49(92)56(43)79)108-51-26-35(16-21-47(51)90)57(80-2)70(98)81-45(69(97)85-60)23-33-13-18-39(107-52)19-14-33/h13-22,24-32,45,57-66,68,77,80,88-92,94-96H,4-12,23H2,1-3H3,(H,81,98)(H,82,93)(H,83,100)(H,84,101)(H,85,97)(H,86,102)(H,87,99)(H,103,104)/t45-,57+,58-,59-,60+,61+,62+,63-,64-,65-,66+,68+,77-/m1/s1.

What are the key properties of (1S,2R,19R,22S,34S,37R,40R,52S)-5,32-dichloro-64-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-6-methoxycarbonyl-3-(undecanoylamino)oxan-2-yl]oxy-2,26,31,44,47,49-hexahydroxy-22-(methylamino)-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(63),15,17(62),23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,65-henicosaene-52-carboxylic acid?

(1S,2R,19R,22S,34S,37R,40R,52S)-5,32-dichloro-64-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-6-methoxycarbonyl-3-(undecanoylamino)oxan-2-yl]oxy-2,26,31,44,47,49-hexahydroxy-22-(methylamino)-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(63),15,17(62),23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,65-henicosaene-52-carboxylic acid has a molecular weight of 1570.41 g/mol, XLogP of 6.55, 15 rotatable bonds, 17 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,19R,22S,34S,37R,40R,52S)-5,32-dichloro-64-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-6-methoxycarbonyl-3-(undecanoylamino)oxan-2-yl]oxy-2,26,31,44,47,49-hexahydroxy-22-(methylamino)-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(63),15,17(62),23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,65-henicosaene-52-carboxylic acid is sourced from PubChem (CID 135690065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).