(1S,2R,19R,22S,34S,37R,40R,52R)-64-[(2S,3R,4R,5S,6S)-6-carboxy-4,5-dihydroxy-3-(undecanoylamino)oxan-2-yl]oxy-5,32-dichloro-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

C76H76Cl2N8O24 — CID 135898686

About (1S,2R,19R,22S,34S,37R,40R,52R)-64-[(2S,3R,4R,5S,6S)-6-carboxy-4,5-dihydroxy-3-(undecanoylamino)oxan-2-yl]oxy-5,32-dichloro-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,52R)-64-[(2S,3R,4R,5S,6S)-6-carboxy-4,5-dihydroxy-3-(undecanoylamino)oxan-2-yl]oxy-5,32-dichloro-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 135898686) has the molecular formula C76H76Cl2N8O24 and a molecular weight of 1556.38 g/mol. Its IUPAC name is (1S,2R,19R,22S,34S,37R,40R,52R)-64-[(2S,3R,4R,5S,6S)-6-carboxy-4,5-dihydroxy-3-(undecanoylamino)oxan-2-yl]oxy-5,32-dichloro-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,52R)-64-[(2S,3R,4R,5S,6S)-6-carboxy-4,5-dihydroxy-3-(undecanoylamino)oxan-2-yl]oxy-5,32-dichloro-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: 135898686
• Molecular Formula: C76H76Cl2N8O24
• Molecular Weight: 1556.38 g/mol
• Exact Mass: 1554.43
• IUPAC Name: (1S,2R,19R,22S,34S,37R,40R,52R)-64-[(2S,3R,4R,5S,6S)-6-carboxy-4,5-dihydroxy-3-(undecanoylamino)oxan-2-yl]oxy-5,32-dichloro-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)O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C76H76Cl2N8O24/c1-3-4-5-6-7-8-9-10-11-53(92)81-62-64(94)65(95)67(75(104)105)110-76(62)109-66-51-26-36-27-52(66)108-49-21-16-35(24-43(49)77)63(93)61-73(101)85-60(74(102)103)41-28-37(87)29-47(90)54(41)40-23-33(14-19-45(40)88)57(70(98)86-61)82-71(99)58(36)83-72(100)59-42-30-39(31-48(91)55(42)78)107-50-25-34(15-20-46(50)89)56(79-2)69(97)80-44(68(96)84-59)22-32-12-17-38(106-51)18-13-32/h12-21,23-31,44,56-65,67,76,79,87-91,93-95H,3-11,22H2,1-2H3,(H,80,97)(H,81,92)(H,82,99)(H,83,100)(H,84,96)(H,85,101)(H,86,98)(H,102,103)(H,104,105)/t44-,56+,57-,58-,59+,60-,61+,62-,63-,64-,65+,67+,76-/m1/s1
• InChIKey: GXCQQHJHUPWIIR-YVTFQABWSA-N
• XLogP: 6.47
• TPSA: 498.32 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 23
• Rotatable Bonds: 15
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1556.38
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	23

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,52R)-64-[(2S,3R,4R,5S,6S)-6-carboxy-4,5-dihydroxy-3-(undecanoylamino)oxan-2-yl]oxy-5,32-dichloro-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,52R)-64-[(2S,3R,4R,5S,6S)-6-carboxy-4,5-dihydroxy-3-(undecanoylamino)oxan-2-yl]oxy-5,32-dichloro-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 135898686) is (1S,2R,19R,22S,34S,37R,40R,52R)-64-[(2S,3R,4R,5S,6S)-6-carboxy-4,5-dihydroxy-3-(undecanoylamino)oxan-2-yl]oxy-5,32-dichloro-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,52R)-64-[(2S,3R,4R,5S,6S)-6-carboxy-4,5-dihydroxy-3-(undecanoylamino)oxan-2-yl]oxy-5,32-dichloro-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,52R)-64-[(2S,3R,4R,5S,6S)-6-carboxy-4,5-dihydroxy-3-(undecanoylamino)oxan-2-yl]oxy-5,32-dichloro-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)O)[C@@H](O)[C@@H]1O.

What is the InChIKey of (1S,2R,19R,22S,34S,37R,40R,52R)-64-[(2S,3R,4R,5S,6S)-6-carboxy-4,5-dihydroxy-3-(undecanoylamino)oxan-2-yl]oxy-5,32-dichloro-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 GXCQQHJHUPWIIR-YVTFQABWSA-N. The full InChI is InChI=1S/C76H76Cl2N8O24/c1-3-4-5-6-7-8-9-10-11-53(92)81-62-64(94)65(95)67(75(104)105)110-76(62)109-66-51-26-36-27-52(66)108-49-21-16-35(24-43(49)77)63(93)61-73(101)85-60(74(102)103)41-28-37(87)29-47(90)54(41)40-23-33(14-19-45(40)88)57(70(98)86-61)82-71(99)58(36)83-72(100)59-42-30-39(31-48(91)55(42)78)107-50-25-34(15-20-46(50)89)56(79-2)69(97)80-44(68(96)84-59)22-32-12-17-38(106-51)18-13-32/h12-21,23-31,44,56-65,67,76,79,87-91,93-95H,3-11,22H2,1-2H3,(H,80,97)(H,81,92)(H,82,99)(H,83,100)(H,84,96)(H,85,101)(H,86,98)(H,102,103)(H,104,105)/t44-,56+,57-,58-,59+,60-,61+,62-,63-,64-,65+,67+,76-/m1/s1.

What are the key properties of (1S,2R,19R,22S,34S,37R,40R,52R)-64-[(2S,3R,4R,5S,6S)-6-carboxy-4,5-dihydroxy-3-(undecanoylamino)oxan-2-yl]oxy-5,32-dichloro-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,52R)-64-[(2S,3R,4R,5S,6S)-6-carboxy-4,5-dihydroxy-3-(undecanoylamino)oxan-2-yl]oxy-5,32-dichloro-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 1556.38 g/mol, XLogP of 6.47, 15 rotatable bonds, 18 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,19R,22S,34S,37R,40R,52R)-64-[(2S,3R,4R,5S,6S)-6-carboxy-4,5-dihydroxy-3-(undecanoylamino)oxan-2-yl]oxy-5,32-dichloro-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 135898686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).