2-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-48-[3-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-chloro-22-(3-chloro-4-hydroxyphenyl)-20,23,26,32,35,37,42,44-octahydroxy-19-[[1-hydroxy-2-(methylamino)-2-[4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyphenyl]ethylidene]amino]-18-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14(47),15,17(46),20,23,26,29(45),30,32,34(39),35,37,41,43,49-icosaene-40-carboxylic acid

C89H101Cl2N9O36 — CID 162887607

About 2-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-48-[3-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-chloro-22-(3-chloro-4-hydroxyphenyl)-20,23,26,32,35,37,42,44-octahydroxy-19-[[1-hydroxy-2-(methylamino)-2-[4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyphenyl]ethylidene]amino]-18-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14(47),15,17(46),20,23,26,29(45),30,32,34(39),35,37,41,43,49-icosaene-40-carboxylic acid

2-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-48-[3-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-chloro-22-(3-chloro-4-hydroxyphenyl)-20,23,26,32,35,37,42,44-octahydroxy-19-[[1-hydroxy-2-(methylamino)-2-[4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyphenyl]ethylidene]amino]-18-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14(47),15,17(46),20,23,26,29(45),30,32,34(39),35,37,41,43,49-icosaene-40-carboxylic acid (PubChem CID 162887607) has the molecular formula C89H101Cl2N9O36 and a molecular weight of 1943.72 g/mol. Its IUPAC name is 2-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-48-[3-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-chloro-22-(3-chloro-4-hydroxyphenyl)-20,23,26,32,35,37,42,44-octahydroxy-19-[[1-hydroxy-2-(methylamino)-2-[4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyphenyl]ethylidene]amino]-18-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14(47),15,17(46),20,23,26,29(45),30,32,34(39),35,37,41,43,49-icosaene-40-carboxylic acid.

Molecular Properties

• Compound Name: 2-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-48-[3-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-chloro-22-(3-chloro-4-hydroxyphenyl)-20,23,26,32,35,37,42,44-octahydroxy-19-[[1-hydroxy-2-(methylamino)-2-[4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyphenyl]ethylidene]amino]-18-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14(47),15,17(46),20,23,26,29(45),30,32,34(39),35,37,41,43,49-icosaene-40-carboxylic acid
• PubChem CID: 162887607
• Molecular Formula: C89H101Cl2N9O36
• Molecular Weight: 1943.72 g/mol
• Exact Mass: 1941.57
• IUPAC Name: 2-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-48-[3-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-chloro-22-(3-chloro-4-hydroxyphenyl)-20,23,26,32,35,37,42,44-octahydroxy-19-[[1-hydroxy-2-(methylamino)-2-[4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyphenyl]ethylidene]amino]-18-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14(47),15,17(46),20,23,26,29(45),30,32,34(39),35,37,41,43,49-icosaene-40-carboxylic acid
• SMILES: CNC(/C(O)=N/C1/C(O)=N/C(c2ccc(O)c(Cl)c2)/C(O)=N/C2/C(O)=N/C3/C(O)=N/C(/C(O)=N\C(C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)C(OC3CC(N)C(O)C(C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC2OC(CO)C(O)C(O)C2OC2CC(N)C(O)C(C)O2)Oc2ccc(cc2)C1OC1OC(CO)C(O)C(O)C1O)c1ccc(OC2OC(C)C(O)C(O)C2O)cc1
• InChI: InChI=1S/C89H101Cl2N9O36/c1-30-66(107)46(92)26-56(125-30)133-77-37-11-18-51(45(91)21-37)130-53-23-38-22-52(78(53)136-89-79(73(114)70(111)55(29-102)132-89)134-57-27-47(93)67(108)31(2)126-57)128-40-14-7-34(8-15-40)76(135-88-75(116)72(113)69(110)54(28-101)131-88)64(99-80(117)59(94-4)33-5-12-41(13-6-33)129-87-74(115)71(112)68(109)32(3)127-87)84(121)96-61(36-10-17-49(105)44(90)20-36)81(118)97-62(38)83(120)95-60-35-9-16-48(104)42(19-35)58-43(24-39(103)25-50(58)106)63(86(123)124)98-85(122)65(77)100-82(60)119/h5-25,30-32,46-47,54-57,59-77,79,87-89,94,101-116H,26-29,92-93H2,1-4H3,(H,95,120)(H,96,121)(H,97,118)(H,98,122)(H,99,117)(H,100,119)(H,123,124)
• InChIKey: SNYDVVWVPBSMMW-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 731.35 Ų
• H-Bond Donors: 26
• H-Bond Acceptors: 38
• Rotatable Bonds: 18
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1943.72
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	26
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-48-[3-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-chloro-22-(3-chloro-4-hydroxyphenyl)-20,23,26,32,35,37,42,44-octahydroxy-19-[[1-hydroxy-2-(methylamino)-2-[4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyphenyl]ethylidene]amino]-18-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14(47),15,17(46),20,23,26,29(45),30,32,34(39),35,37,41,43,49-icosaene-40-carboxylic acid?

The IUPAC name of 2-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-48-[3-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-chloro-22-(3-chloro-4-hydroxyphenyl)-20,23,26,32,35,37,42,44-octahydroxy-19-[[1-hydroxy-2-(methylamino)-2-[4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyphenyl]ethylidene]amino]-18-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14(47),15,17(46),20,23,26,29(45),30,32,34(39),35,37,41,43,49-icosaene-40-carboxylic acid (CID 162887607) is 2-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-48-[3-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-chloro-22-(3-chloro-4-hydroxyphenyl)-20,23,26,32,35,37,42,44-octahydroxy-19-[[1-hydroxy-2-(methylamino)-2-[4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyphenyl]ethylidene]amino]-18-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14(47),15,17(46),20,23,26,29(45),30,32,34(39),35,37,41,43,49-icosaene-40-carboxylic acid.

What is the SMILES notation for 2-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-48-[3-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-chloro-22-(3-chloro-4-hydroxyphenyl)-20,23,26,32,35,37,42,44-octahydroxy-19-[[1-hydroxy-2-(methylamino)-2-[4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyphenyl]ethylidene]amino]-18-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14(47),15,17(46),20,23,26,29(45),30,32,34(39),35,37,41,43,49-icosaene-40-carboxylic acid?

The canonical SMILES for 2-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-48-[3-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-chloro-22-(3-chloro-4-hydroxyphenyl)-20,23,26,32,35,37,42,44-octahydroxy-19-[[1-hydroxy-2-(methylamino)-2-[4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyphenyl]ethylidene]amino]-18-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14(47),15,17(46),20,23,26,29(45),30,32,34(39),35,37,41,43,49-icosaene-40-carboxylic acid is CNC(/C(O)=N/C1/C(O)=N/C(c2ccc(O)c(Cl)c2)/C(O)=N/C2/C(O)=N/C3/C(O)=N/C(/C(O)=N\C(C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)C(OC3CC(N)C(O)C(C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC2OC(CO)C(O)C(O)C2OC2CC(N)C(O)C(C)O2)Oc2ccc(cc2)C1OC1OC(CO)C(O)C(O)C1O)c1ccc(OC2OC(C)C(O)C(O)C2O)cc1.

What is the InChIKey of 2-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-48-[3-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-chloro-22-(3-chloro-4-hydroxyphenyl)-20,23,26,32,35,37,42,44-octahydroxy-19-[[1-hydroxy-2-(methylamino)-2-[4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyphenyl]ethylidene]amino]-18-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14(47),15,17(46),20,23,26,29(45),30,32,34(39),35,37,41,43,49-icosaene-40-carboxylic acid?

The InChIKey is SNYDVVWVPBSMMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C89H101Cl2N9O36/c1-30-66(107)46(92)26-56(125-30)133-77-37-11-18-51(45(91)21-37)130-53-23-38-22-52(78(53)136-89-79(73(114)70(111)55(29-102)132-89)134-57-27-47(93)67(108)31(2)126-57)128-40-14-7-34(8-15-40)76(135-88-75(116)72(113)69(110)54(28-101)131-88)64(99-80(117)59(94-4)33-5-12-41(13-6-33)129-87-74(115)71(112)68(109)32(3)127-87)84(121)96-61(36-10-17-49(105)44(90)20-36)81(118)97-62(38)83(120)95-60-35-9-16-48(104)42(19-35)58-43(24-39(103)25-50(58)106)63(86(123)124)98-85(122)65(77)100-82(60)119/h5-25,30-32,46-47,54-57,59-77,79,87-89,94,101-116H,26-29,92-93H2,1-4H3,(H,95,120)(H,96,121)(H,97,118)(H,98,122)(H,99,117)(H,100,119)(H,123,124).

What are the key properties of 2-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-48-[3-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-chloro-22-(3-chloro-4-hydroxyphenyl)-20,23,26,32,35,37,42,44-octahydroxy-19-[[1-hydroxy-2-(methylamino)-2-[4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyphenyl]ethylidene]amino]-18-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14(47),15,17(46),20,23,26,29(45),30,32,34(39),35,37,41,43,49-icosaene-40-carboxylic acid?

2-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-48-[3-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-chloro-22-(3-chloro-4-hydroxyphenyl)-20,23,26,32,35,37,42,44-octahydroxy-19-[[1-hydroxy-2-(methylamino)-2-[4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyphenyl]ethylidene]amino]-18-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14(47),15,17(46),20,23,26,29(45),30,32,34(39),35,37,41,43,49-icosaene-40-carboxylic acid has a molecular weight of 1943.72 g/mol, XLogP of 3.17, 18 rotatable bonds, 26 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-48-[3-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-chloro-22-(3-chloro-4-hydroxyphenyl)-20,23,26,32,35,37,42,44-octahydroxy-19-[[1-hydroxy-2-(methylamino)-2-[4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyphenyl]ethylidene]amino]-18-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14(47),15,17(46),20,23,26,29(45),30,32,34(39),35,37,41,43,49-icosaene-40-carboxylic acid is sourced from PubChem (CID 162887607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).