(1S,2R,18R,19R,22R,34S,37R,40R)-64-[(2R,3S,4S,5R,6R)-6-carboxy-3-(decanoylamino)-4,5-dihydroxyoxan-2-yl]oxy-5,15,32,65-tetrachloro-2,18,26,31,44,49-hexahydroxy-22-(methylamino)-21,35,38,54,56,59-hexaoxo-47-[(2R,3R,4R,5R,6S)-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

C81H82Cl4N8O30 — CID 135690133

About (1S,2R,18R,19R,22R,34S,37R,40R)-64-[(2R,3S,4S,5R,6R)-6-carboxy-3-(decanoylamino)-4,5-dihydroxyoxan-2-yl]oxy-5,15,32,65-tetrachloro-2,18,26,31,44,49-hexahydroxy-22-(methylamino)-21,35,38,54,56,59-hexaoxo-47-[(2R,3R,4R,5R,6S)-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,18R,19R,22R,34S,37R,40R)-64-[(2R,3S,4S,5R,6R)-6-carboxy-3-(decanoylamino)-4,5-dihydroxyoxan-2-yl]oxy-5,15,32,65-tetrachloro-2,18,26,31,44,49-hexahydroxy-22-(methylamino)-21,35,38,54,56,59-hexaoxo-47-[(2R,3R,4R,5R,6S)-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 135690133) has the molecular formula C81H82Cl4N8O30 and a molecular weight of 1789.38 g/mol. Its IUPAC name is (1S,2R,18R,19R,22R,34S,37R,40R)-64-[(2R,3S,4S,5R,6R)-6-carboxy-3-(decanoylamino)-4,5-dihydroxyoxan-2-yl]oxy-5,15,32,65-tetrachloro-2,18,26,31,44,49-hexahydroxy-22-(methylamino)-21,35,38,54,56,59-hexaoxo-47-[(2R,3R,4R,5R,6S)-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,18R,19R,22R,34S,37R,40R)-64-[(2R,3S,4S,5R,6R)-6-carboxy-3-(decanoylamino)-4,5-dihydroxyoxan-2-yl]oxy-5,15,32,65-tetrachloro-2,18,26,31,44,49-hexahydroxy-22-(methylamino)-21,35,38,54,56,59-hexaoxo-47-[(2R,3R,4R,5R,6S)-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: 135690133
• Molecular Formula: C81H82Cl4N8O30
• Molecular Weight: 1789.38 g/mol
• Exact Mass: 1786.39
• IUPAC Name: (1S,2R,18R,19R,22R,34S,37R,40R)-64-[(2R,3S,4S,5R,6R)-6-carboxy-3-(decanoylamino)-4,5-dihydroxyoxan-2-yl]oxy-5,15,32,65-tetrachloro-2,18,26,31,44,49-hexahydroxy-22-(methylamino)-21,35,38,54,56,59-hexaoxo-47-[(2R,3R,4R,5R,6S)-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: CCCCCCCCCC(=O)N[C@@H]1[C@@H](Oc2c3cc4cc2Oc2c(Cl)cc(cc2Cl)[C@@H](O)[C@@H]2NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H]4NC(=O)[C@H](NC(=O)[C@H](NC)c5ccc(O)c(c5)Oc5cc(O)c(Cl)c4c5)[C@H](O)c4ccc(c(Cl)c4)O3)c3ccc(O)c(c3)-c3c(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]4O)cc(O)cc3C(C(=O)O)NC2=O)O[C@@H](C(=O)O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C81H82Cl4N8O30/c1-3-4-5-6-7-8-9-10-51(99)87-61-65(103)67(105)71(79(115)116)123-80(61)122-70-48-22-32-23-49(70)119-69-40(83)19-33(20-41(69)84)63(101)60-77(112)91-58(78(113)114)37-24-34(95)25-47(120-81-68(106)66(104)64(102)50(28-94)121-81)52(37)36-17-29(11-14-42(36)96)55(73(108)93-60)88-74(109)56(32)89-75(110)57-38-26-35(27-44(98)53(38)85)117-46-21-30(12-15-43(46)97)54(86-2)72(107)92-59(76(111)90-57)62(100)31-13-16-45(118-48)39(82)18-31/h11-27,50,54-68,71,80-81,86,94-98,100-106H,3-10,28H2,1-2H3,(H,87,99)(H,88,109)(H,89,110)(H,90,111)(H,91,112)(H,92,107)(H,93,108)(H,113,114)(H,115,116)/t50-,54+,55+,56+,57-,58?,59+,60-,61-,62+,63+,64-,65-,66+,67+,68+,71+,80-,81-/m0/s1
• InChIKey: SFGRLMCXHBJMSU-BDZZDVNLSA-N
• XLogP: 4.35
• TPSA: 597.70 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 29
• Rotatable Bonds: 17
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1789.38
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,18R,19R,22R,34S,37R,40R)-64-[(2R,3S,4S,5R,6R)-6-carboxy-3-(decanoylamino)-4,5-dihydroxyoxan-2-yl]oxy-5,15,32,65-tetrachloro-2,18,26,31,44,49-hexahydroxy-22-(methylamino)-21,35,38,54,56,59-hexaoxo-47-[(2R,3R,4R,5R,6S)-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,18R,19R,22R,34S,37R,40R)-64-[(2R,3S,4S,5R,6R)-6-carboxy-3-(decanoylamino)-4,5-dihydroxyoxan-2-yl]oxy-5,15,32,65-tetrachloro-2,18,26,31,44,49-hexahydroxy-22-(methylamino)-21,35,38,54,56,59-hexaoxo-47-[(2R,3R,4R,5R,6S)-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 135690133) is (1S,2R,18R,19R,22R,34S,37R,40R)-64-[(2R,3S,4S,5R,6R)-6-carboxy-3-(decanoylamino)-4,5-dihydroxyoxan-2-yl]oxy-5,15,32,65-tetrachloro-2,18,26,31,44,49-hexahydroxy-22-(methylamino)-21,35,38,54,56,59-hexaoxo-47-[(2R,3R,4R,5R,6S)-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,18R,19R,22R,34S,37R,40R)-64-[(2R,3S,4S,5R,6R)-6-carboxy-3-(decanoylamino)-4,5-dihydroxyoxan-2-yl]oxy-5,15,32,65-tetrachloro-2,18,26,31,44,49-hexahydroxy-22-(methylamino)-21,35,38,54,56,59-hexaoxo-47-[(2R,3R,4R,5R,6S)-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,18R,19R,22R,34S,37R,40R)-64-[(2R,3S,4S,5R,6R)-6-carboxy-3-(decanoylamino)-4,5-dihydroxyoxan-2-yl]oxy-5,15,32,65-tetrachloro-2,18,26,31,44,49-hexahydroxy-22-(methylamino)-21,35,38,54,56,59-hexaoxo-47-[(2R,3R,4R,5R,6S)-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 CCCCCCCCCC(=O)N[C@@H]1[C@@H](Oc2c3cc4cc2Oc2c(Cl)cc(cc2Cl)[C@@H](O)[C@@H]2NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H]4NC(=O)[C@H](NC(=O)[C@H](NC)c5ccc(O)c(c5)Oc5cc(O)c(Cl)c4c5)[C@H](O)c4ccc(c(Cl)c4)O3)c3ccc(O)c(c3)-c3c(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]4O)cc(O)cc3C(C(=O)O)NC2=O)O[C@@H](C(=O)O)[C@H](O)[C@H]1O.

What is the InChIKey of (1S,2R,18R,19R,22R,34S,37R,40R)-64-[(2R,3S,4S,5R,6R)-6-carboxy-3-(decanoylamino)-4,5-dihydroxyoxan-2-yl]oxy-5,15,32,65-tetrachloro-2,18,26,31,44,49-hexahydroxy-22-(methylamino)-21,35,38,54,56,59-hexaoxo-47-[(2R,3R,4R,5R,6S)-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 SFGRLMCXHBJMSU-BDZZDVNLSA-N. The full InChI is InChI=1S/C81H82Cl4N8O30/c1-3-4-5-6-7-8-9-10-51(99)87-61-65(103)67(105)71(79(115)116)123-80(61)122-70-48-22-32-23-49(70)119-69-40(83)19-33(20-41(69)84)63(101)60-77(112)91-58(78(113)114)37-24-34(95)25-47(120-81-68(106)66(104)64(102)50(28-94)121-81)52(37)36-17-29(11-14-42(36)96)55(73(108)93-60)88-74(109)56(32)89-75(110)57-38-26-35(27-44(98)53(38)85)117-46-21-30(12-15-43(46)97)54(86-2)72(107)92-59(76(111)90-57)62(100)31-13-16-45(118-48)39(82)18-31/h11-27,50,54-68,71,80-81,86,94-98,100-106H,3-10,28H2,1-2H3,(H,87,99)(H,88,109)(H,89,110)(H,90,111)(H,91,112)(H,92,107)(H,93,108)(H,113,114)(H,115,116)/t50-,54+,55+,56+,57-,58?,59+,60-,61-,62+,63+,64-,65-,66+,67+,68+,71+,80-,81-/m0/s1.

What are the key properties of (1S,2R,18R,19R,22R,34S,37R,40R)-64-[(2R,3S,4S,5R,6R)-6-carboxy-3-(decanoylamino)-4,5-dihydroxyoxan-2-yl]oxy-5,15,32,65-tetrachloro-2,18,26,31,44,49-hexahydroxy-22-(methylamino)-21,35,38,54,56,59-hexaoxo-47-[(2R,3R,4R,5R,6S)-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,18R,19R,22R,34S,37R,40R)-64-[(2R,3S,4S,5R,6R)-6-carboxy-3-(decanoylamino)-4,5-dihydroxyoxan-2-yl]oxy-5,15,32,65-tetrachloro-2,18,26,31,44,49-hexahydroxy-22-(methylamino)-21,35,38,54,56,59-hexaoxo-47-[(2R,3R,4R,5R,6S)-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 1789.38 g/mol, XLogP of 4.35, 17 rotatable bonds, 22 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,18R,19R,22R,34S,37R,40R)-64-[(2R,3S,4S,5R,6R)-6-carboxy-3-(decanoylamino)-4,5-dihydroxyoxan-2-yl]oxy-5,15,32,65-tetrachloro-2,18,26,31,44,49-hexahydroxy-22-(methylamino)-21,35,38,54,56,59-hexaoxo-47-[(2R,3R,4R,5R,6S)-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 135690133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).