methyl 22-amino-2-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-5-bromo-64-[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-21,26,35,38,44,49,54,56,59-nonahydroxy-30-methyl-31,47-bis[[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(63),15,17(62),20,23(61),24,26,29,31,33(60),35,38,41(57),42,44,46(51),47,49,53,55,58,65-heptacosaene-52-carboxylate

C90H101BrN8O39 — CID 163088264

About methyl 22-amino-2-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-5-bromo-64-[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-21,26,35,38,44,49,54,56,59-nonahydroxy-30-methyl-31,47-bis[[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(63),15,17(62),20,23(61),24,26,29,31,33(60),35,38,41(57),42,44,46(51),47,49,53,55,58,65-heptacosaene-52-carboxylate

methyl 22-amino-2-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-5-bromo-64-[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-21,26,35,38,44,49,54,56,59-nonahydroxy-30-methyl-31,47-bis[[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(63),15,17(62),20,23(61),24,26,29,31,33(60),35,38,41(57),42,44,46(51),47,49,53,55,58,65-heptacosaene-52-carboxylate (PubChem CID 163088264) has the molecular formula C90H101BrN8O39 and a molecular weight of 1998.72 g/mol. Its IUPAC name is methyl 22-amino-2-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-5-bromo-64-[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-21,26,35,38,44,49,54,56,59-nonahydroxy-30-methyl-31,47-bis[[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(63),15,17(62),20,23(61),24,26,29,31,33(60),35,38,41(57),42,44,46(51),47,49,53,55,58,65-heptacosaene-52-carboxylate.

Molecular Properties

• Compound Name: methyl 22-amino-2-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-5-bromo-64-[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-21,26,35,38,44,49,54,56,59-nonahydroxy-30-methyl-31,47-bis[[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(63),15,17(62),20,23(61),24,26,29,31,33(60),35,38,41(57),42,44,46(51),47,49,53,55,58,65-heptacosaene-52-carboxylate
• PubChem CID: 163088264
• Molecular Formula: C90H101BrN8O39
• Molecular Weight: 1998.72 g/mol
• Exact Mass: 1996.53
• IUPAC Name: methyl 22-amino-2-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-5-bromo-64-[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-21,26,35,38,44,49,54,56,59-nonahydroxy-30-methyl-31,47-bis[[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(63),15,17(62),20,23(61),24,26,29,31,33(60),35,38,41(57),42,44,46(51),47,49,53,55,58,65-heptacosaene-52-carboxylate
• SMILES: COC(=O)C1/N=C(/O)C2/N=C(\O)C(/N=C(\O)C3/N=C(\O)C4/N=C(\O)C(Cc5ccc(cc5)Oc5cc3cc(c5OC3OC(CO)C(OC5OC(C)C(O)C(O)C5O)C(O)C3O)Oc3ccc(cc3Br)C2OC2CC(N)C(O)C(C)O2)/N=C(/O)C(N)c2ccc(O)c(c2)Oc2cc4cc(OC3OC(CO)C(O)C(O)C3O)c2C)c2ccc(O)c(c2)-c2c(OC3OC(CO)C(O)C(O)C3O)cc(O)cc21
• InChI: InChI=1S/C90H101BrN8O39/c1-29-48-19-36(20-49(29)131-88-74(115)70(111)67(108)54(26-100)133-88)61-83(121)97-62-37-21-52(128-39-10-5-32(6-11-39)15-44(80(118)95-61)94-81(119)59(93)33-7-13-46(105)50(18-33)130-48)78(137-90-76(117)72(113)79(56(28-102)135-90)138-87-73(114)69(110)66(107)31(3)127-87)53(22-37)129-47-14-9-35(17-42(47)91)77(136-57-25-43(92)65(106)30(2)126-57)64-85(123)98-63(86(124)125-4)41-23-38(103)24-51(132-89-75(116)71(112)68(109)55(27-101)134-89)58(41)40-16-34(8-12-45(40)104)60(82(120)99-64)96-84(62)122/h5-14,16-24,30-31,43-44,54-57,59-77,79,87-90,100-117H,15,25-28,92-93H2,1-4H3,(H,94,119)(H,95,118)(H,96,122)(H,97,121)(H,98,123)(H,99,120)
• InChIKey: QHUIPPIHNOUNRT-UHFFFAOYSA-N
• XLogP: 1.00
• TPSA: 758.01 Ų
• H-Bond Donors: 26
• H-Bond Acceptors: 41
• Rotatable Bonds: 14
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1998.72
LogP ≤ 5	1.00
H-Bond Donors ≤ 5	26
H-Bond Acceptors ≤ 10	41

Frequently Asked Questions

What is the IUPAC name of methyl 22-amino-2-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-5-bromo-64-[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-21,26,35,38,44,49,54,56,59-nonahydroxy-30-methyl-31,47-bis[[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(63),15,17(62),20,23(61),24,26,29,31,33(60),35,38,41(57),42,44,46(51),47,49,53,55,58,65-heptacosaene-52-carboxylate?

The IUPAC name of methyl 22-amino-2-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-5-bromo-64-[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-21,26,35,38,44,49,54,56,59-nonahydroxy-30-methyl-31,47-bis[[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(63),15,17(62),20,23(61),24,26,29,31,33(60),35,38,41(57),42,44,46(51),47,49,53,55,58,65-heptacosaene-52-carboxylate (CID 163088264) is methyl 22-amino-2-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-5-bromo-64-[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-21,26,35,38,44,49,54,56,59-nonahydroxy-30-methyl-31,47-bis[[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(63),15,17(62),20,23(61),24,26,29,31,33(60),35,38,41(57),42,44,46(51),47,49,53,55,58,65-heptacosaene-52-carboxylate.

What is the SMILES notation for methyl 22-amino-2-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-5-bromo-64-[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-21,26,35,38,44,49,54,56,59-nonahydroxy-30-methyl-31,47-bis[[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(63),15,17(62),20,23(61),24,26,29,31,33(60),35,38,41(57),42,44,46(51),47,49,53,55,58,65-heptacosaene-52-carboxylate?

The canonical SMILES for methyl 22-amino-2-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-5-bromo-64-[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-21,26,35,38,44,49,54,56,59-nonahydroxy-30-methyl-31,47-bis[[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(63),15,17(62),20,23(61),24,26,29,31,33(60),35,38,41(57),42,44,46(51),47,49,53,55,58,65-heptacosaene-52-carboxylate is COC(=O)C1/N=C(/O)C2/N=C(\O)C(/N=C(\O)C3/N=C(\O)C4/N=C(\O)C(Cc5ccc(cc5)Oc5cc3cc(c5OC3OC(CO)C(OC5OC(C)C(O)C(O)C5O)C(O)C3O)Oc3ccc(cc3Br)C2OC2CC(N)C(O)C(C)O2)/N=C(/O)C(N)c2ccc(O)c(c2)Oc2cc4cc(OC3OC(CO)C(O)C(O)C3O)c2C)c2ccc(O)c(c2)-c2c(OC3OC(CO)C(O)C(O)C3O)cc(O)cc21.

What is the InChIKey of methyl 22-amino-2-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-5-bromo-64-[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-21,26,35,38,44,49,54,56,59-nonahydroxy-30-methyl-31,47-bis[[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(63),15,17(62),20,23(61),24,26,29,31,33(60),35,38,41(57),42,44,46(51),47,49,53,55,58,65-heptacosaene-52-carboxylate?

The InChIKey is QHUIPPIHNOUNRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H101BrN8O39/c1-29-48-19-36(20-49(29)131-88-74(115)70(111)67(108)54(26-100)133-88)61-83(121)97-62-37-21-52(128-39-10-5-32(6-11-39)15-44(80(118)95-61)94-81(119)59(93)33-7-13-46(105)50(18-33)130-48)78(137-90-76(117)72(113)79(56(28-102)135-90)138-87-73(114)69(110)66(107)31(3)127-87)53(22-37)129-47-14-9-35(17-42(47)91)77(136-57-25-43(92)65(106)30(2)126-57)64-85(123)98-63(86(124)125-4)41-23-38(103)24-51(132-89-75(116)71(112)68(109)55(27-101)134-89)58(41)40-16-34(8-12-45(40)104)60(82(120)99-64)96-84(62)122/h5-14,16-24,30-31,43-44,54-57,59-77,79,87-90,100-117H,15,25-28,92-93H2,1-4H3,(H,94,119)(H,95,118)(H,96,122)(H,97,121)(H,98,123)(H,99,120).

What are the key properties of methyl 22-amino-2-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-5-bromo-64-[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-21,26,35,38,44,49,54,56,59-nonahydroxy-30-methyl-31,47-bis[[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(63),15,17(62),20,23(61),24,26,29,31,33(60),35,38,41(57),42,44,46(51),47,49,53,55,58,65-heptacosaene-52-carboxylate?

methyl 22-amino-2-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-5-bromo-64-[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-21,26,35,38,44,49,54,56,59-nonahydroxy-30-methyl-31,47-bis[[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(63),15,17(62),20,23(61),24,26,29,31,33(60),35,38,41(57),42,44,46(51),47,49,53,55,58,65-heptacosaene-52-carboxylate has a molecular weight of 1998.72 g/mol, XLogP of 1.00, 14 rotatable bonds, 26 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 22-amino-2-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-5-bromo-64-[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-21,26,35,38,44,49,54,56,59-nonahydroxy-30-methyl-31,47-bis[[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(63),15,17(62),20,23(61),24,26,29,31,33(60),35,38,41(57),42,44,46(51),47,49,53,55,58,65-heptacosaene-52-carboxylate is sourced from PubChem (CID 163088264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).