47-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-64-[6-carboxy-4,5-dihydroxy-3-[(1-hydroxy-10-methylundecylidene)amino]oxan-2-yl]oxy-5,32-dichloro-2,21,26,31,35,38,44,49,54,56,59-undecahydroxy-22-(methylamino)-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),20,23(61),24,26,29(60),30,32,35,38,41(57),42,44,46(51),47,49,53,55,58,65-heptacosaene-52-carboxylic acid

C85H90Cl2N8O30 — CID 163055517

About 47-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-64-[6-carboxy-4,5-dihydroxy-3-[(1-hydroxy-10-methylundecylidene)amino]oxan-2-yl]oxy-5,32-dichloro-2,21,26,31,35,38,44,49,54,56,59-undecahydroxy-22-(methylamino)-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),20,23(61),24,26,29(60),30,32,35,38,41(57),42,44,46(51),47,49,53,55,58,65-heptacosaene-52-carboxylic acid

47-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-64-[6-carboxy-4,5-dihydroxy-3-[(1-hydroxy-10-methylundecylidene)amino]oxan-2-yl]oxy-5,32-dichloro-2,21,26,31,35,38,44,49,54,56,59-undecahydroxy-22-(methylamino)-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),20,23(61),24,26,29(60),30,32,35,38,41(57),42,44,46(51),47,49,53,55,58,65-heptacosaene-52-carboxylic acid (PubChem CID 163055517) has the molecular formula C85H90Cl2N8O30 and a molecular weight of 1774.59 g/mol. Its IUPAC name is 47-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-64-[6-carboxy-4,5-dihydroxy-3-[(1-hydroxy-10-methylundecylidene)amino]oxan-2-yl]oxy-5,32-dichloro-2,21,26,31,35,38,44,49,54,56,59-undecahydroxy-22-(methylamino)-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),20,23(61),24,26,29(60),30,32,35,38,41(57),42,44,46(51),47,49,53,55,58,65-heptacosaene-52-carboxylic acid.

Molecular Properties

• Compound Name: 47-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-64-[6-carboxy-4,5-dihydroxy-3-[(1-hydroxy-10-methylundecylidene)amino]oxan-2-yl]oxy-5,32-dichloro-2,21,26,31,35,38,44,49,54,56,59-undecahydroxy-22-(methylamino)-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),20,23(61),24,26,29(60),30,32,35,38,41(57),42,44,46(51),47,49,53,55,58,65-heptacosaene-52-carboxylic acid
• PubChem CID: 163055517
• Molecular Formula: C85H90Cl2N8O30
• Molecular Weight: 1774.59 g/mol
• Exact Mass: 1772.51
• IUPAC Name: 47-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-64-[6-carboxy-4,5-dihydroxy-3-[(1-hydroxy-10-methylundecylidene)amino]oxan-2-yl]oxy-5,32-dichloro-2,21,26,31,35,38,44,49,54,56,59-undecahydroxy-22-(methylamino)-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),20,23(61),24,26,29(60),30,32,35,38,41(57),42,44,46(51),47,49,53,55,58,65-heptacosaene-52-carboxylic acid
• SMILES: CNC1/C(O)=N\C2Cc3ccc(cc3)Oc3cc4cc(c3OC3OC(C(=O)O)C(O)C(O)C3/N=C(\O)CCCCCCCCC(C)C)Oc3ccc(cc3Cl)C(O)C3/N=C(\O)C(/N=C(\O)C4/N=C(\O)C(/N=C/2O)c2cc(cc(O)c2Cl)Oc2cc1ccc2O)c1ccc(O)c(c1)-c1c(OC2OC(COC(C)=O)C(O)C(O)C2O)cc(O)cc1C(C(=O)O)/N=C\3O
• InChI: InChI=1S/C85H90Cl2N8O30/c1-34(2)11-9-7-5-6-8-10-12-58(101)90-67-70(104)72(106)75(83(116)117)125-84(67)124-74-55-27-40-28-56(74)121-52-22-17-39(25-47(52)86)68(102)66-81(113)94-65(82(114)115)45-29-41(97)30-54(122-85-73(107)71(105)69(103)57(123-85)33-118-35(3)96)59(45)44-24-37(15-20-49(44)98)62(78(110)95-66)91-79(111)63(40)92-80(112)64-46-31-43(32-51(100)60(46)87)120-53-26-38(16-21-50(53)99)61(88-4)77(109)89-48(76(108)93-64)23-36-13-18-42(119-55)19-14-36/h13-22,24-32,34,48,57,61-73,75,84-85,88,97-100,102-107H,5-12,23,33H2,1-4H3,(H,89,109)(H,90,101)(H,91,111)(H,92,112)(H,93,108)(H,94,113)(H,95,110)(H,114,115)(H,116,117)
• InChIKey: RUZXTUGXTHXXHX-UHFFFAOYSA-N
• XLogP: 10.64
• TPSA: 607.97 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 29
• Rotatable Bonds: 19
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1774.59
LogP ≤ 5	10.64
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 47-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-64-[6-carboxy-4,5-dihydroxy-3-[(1-hydroxy-10-methylundecylidene)amino]oxan-2-yl]oxy-5,32-dichloro-2,21,26,31,35,38,44,49,54,56,59-undecahydroxy-22-(methylamino)-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),20,23(61),24,26,29(60),30,32,35,38,41(57),42,44,46(51),47,49,53,55,58,65-heptacosaene-52-carboxylic acid?

The IUPAC name of 47-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-64-[6-carboxy-4,5-dihydroxy-3-[(1-hydroxy-10-methylundecylidene)amino]oxan-2-yl]oxy-5,32-dichloro-2,21,26,31,35,38,44,49,54,56,59-undecahydroxy-22-(methylamino)-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),20,23(61),24,26,29(60),30,32,35,38,41(57),42,44,46(51),47,49,53,55,58,65-heptacosaene-52-carboxylic acid (CID 163055517) is 47-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-64-[6-carboxy-4,5-dihydroxy-3-[(1-hydroxy-10-methylundecylidene)amino]oxan-2-yl]oxy-5,32-dichloro-2,21,26,31,35,38,44,49,54,56,59-undecahydroxy-22-(methylamino)-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),20,23(61),24,26,29(60),30,32,35,38,41(57),42,44,46(51),47,49,53,55,58,65-heptacosaene-52-carboxylic acid.

What is the SMILES notation for 47-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-64-[6-carboxy-4,5-dihydroxy-3-[(1-hydroxy-10-methylundecylidene)amino]oxan-2-yl]oxy-5,32-dichloro-2,21,26,31,35,38,44,49,54,56,59-undecahydroxy-22-(methylamino)-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),20,23(61),24,26,29(60),30,32,35,38,41(57),42,44,46(51),47,49,53,55,58,65-heptacosaene-52-carboxylic acid?

The canonical SMILES for 47-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-64-[6-carboxy-4,5-dihydroxy-3-[(1-hydroxy-10-methylundecylidene)amino]oxan-2-yl]oxy-5,32-dichloro-2,21,26,31,35,38,44,49,54,56,59-undecahydroxy-22-(methylamino)-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),20,23(61),24,26,29(60),30,32,35,38,41(57),42,44,46(51),47,49,53,55,58,65-heptacosaene-52-carboxylic acid is CNC1/C(O)=N\C2Cc3ccc(cc3)Oc3cc4cc(c3OC3OC(C(=O)O)C(O)C(O)C3/N=C(\O)CCCCCCCCC(C)C)Oc3ccc(cc3Cl)C(O)C3/N=C(\O)C(/N=C(\O)C4/N=C(\O)C(/N=C/2O)c2cc(cc(O)c2Cl)Oc2cc1ccc2O)c1ccc(O)c(c1)-c1c(OC2OC(COC(C)=O)C(O)C(O)C2O)cc(O)cc1C(C(=O)O)/N=C\3O.

What is the InChIKey of 47-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-64-[6-carboxy-4,5-dihydroxy-3-[(1-hydroxy-10-methylundecylidene)amino]oxan-2-yl]oxy-5,32-dichloro-2,21,26,31,35,38,44,49,54,56,59-undecahydroxy-22-(methylamino)-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),20,23(61),24,26,29(60),30,32,35,38,41(57),42,44,46(51),47,49,53,55,58,65-heptacosaene-52-carboxylic acid?

The InChIKey is RUZXTUGXTHXXHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C85H90Cl2N8O30/c1-34(2)11-9-7-5-6-8-10-12-58(101)90-67-70(104)72(106)75(83(116)117)125-84(67)124-74-55-27-40-28-56(74)121-52-22-17-39(25-47(52)86)68(102)66-81(113)94-65(82(114)115)45-29-41(97)30-54(122-85-73(107)71(105)69(103)57(123-85)33-118-35(3)96)59(45)44-24-37(15-20-49(44)98)62(78(110)95-66)91-79(111)63(40)92-80(112)64-46-31-43(32-51(100)60(46)87)120-53-26-38(16-21-50(53)99)61(88-4)77(109)89-48(76(108)93-64)23-36-13-18-42(119-55)19-14-36/h13-22,24-32,34,48,57,61-73,75,84-85,88,97-100,102-107H,5-12,23,33H2,1-4H3,(H,89,109)(H,90,101)(H,91,111)(H,92,112)(H,93,108)(H,94,113)(H,95,110)(H,114,115)(H,116,117).

What are the key properties of 47-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-64-[6-carboxy-4,5-dihydroxy-3-[(1-hydroxy-10-methylundecylidene)amino]oxan-2-yl]oxy-5,32-dichloro-2,21,26,31,35,38,44,49,54,56,59-undecahydroxy-22-(methylamino)-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),20,23(61),24,26,29(60),30,32,35,38,41(57),42,44,46(51),47,49,53,55,58,65-heptacosaene-52-carboxylic acid?

47-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-64-[6-carboxy-4,5-dihydroxy-3-[(1-hydroxy-10-methylundecylidene)amino]oxan-2-yl]oxy-5,32-dichloro-2,21,26,31,35,38,44,49,54,56,59-undecahydroxy-22-(methylamino)-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),20,23(61),24,26,29(60),30,32,35,38,41(57),42,44,46(51),47,49,53,55,58,65-heptacosaene-52-carboxylic acid has a molecular weight of 1774.59 g/mol, XLogP of 10.64, 19 rotatable bonds, 20 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 47-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-64-[6-carboxy-4,5-dihydroxy-3-[(1-hydroxy-10-methylundecylidene)amino]oxan-2-yl]oxy-5,32-dichloro-2,21,26,31,35,38,44,49,54,56,59-undecahydroxy-22-(methylamino)-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),20,23(61),24,26,29(60),30,32,35,38,41(57),42,44,46(51),47,49,53,55,58,65-heptacosaene-52-carboxylic acid is sourced from PubChem (CID 163055517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).