methyl 22-amino-2-[(4R,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-5-chloro-64-[(3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-26,44,49-trihydroxy-30-methyl-21,35,38,54,56,59-hexaoxo-31,47-bis[[(3S,4S,5S,6R)-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),23(61),24,26,29,31,33(60),41(57),42,44,46(51),47,49,65-henicosaene-52-carboxylate

C90H101ClN8O40 — CID 76964197

About methyl 22-amino-2-[(4R,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-5-chloro-64-[(3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-26,44,49-trihydroxy-30-methyl-21,35,38,54,56,59-hexaoxo-31,47-bis[[(3S,4S,5S,6R)-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),23(61),24,26,29,31,33(60),41(57),42,44,46(51),47,49,65-henicosaene-52-carboxylate

methyl 22-amino-2-[(4R,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-5-chloro-64-[(3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-26,44,49-trihydroxy-30-methyl-21,35,38,54,56,59-hexaoxo-31,47-bis[[(3S,4S,5S,6R)-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),23(61),24,26,29,31,33(60),41(57),42,44,46(51),47,49,65-henicosaene-52-carboxylate (PubChem CID 76964197) has the molecular formula C90H101ClN8O40 and a molecular weight of 1970.27 g/mol. Its IUPAC name is methyl 22-amino-2-[(4R,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-5-chloro-64-[(3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-26,44,49-trihydroxy-30-methyl-21,35,38,54,56,59-hexaoxo-31,47-bis[[(3S,4S,5S,6R)-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),23(61),24,26,29,31,33(60),41(57),42,44,46(51),47,49,65-henicosaene-52-carboxylate.

Molecular Properties

• Compound Name: methyl 22-amino-2-[(4R,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-5-chloro-64-[(3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-26,44,49-trihydroxy-30-methyl-21,35,38,54,56,59-hexaoxo-31,47-bis[[(3S,4S,5S,6R)-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),23(61),24,26,29,31,33(60),41(57),42,44,46(51),47,49,65-henicosaene-52-carboxylate
• PubChem CID: 76964197
• Molecular Formula: C90H101ClN8O40
• Molecular Weight: 1970.27 g/mol
• Exact Mass: 1968.58
• IUPAC Name: methyl 22-amino-2-[(4R,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-5-chloro-64-[(3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-26,44,49-trihydroxy-30-methyl-21,35,38,54,56,59-hexaoxo-31,47-bis[[(3S,4S,5S,6R)-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),23(61),24,26,29,31,33(60),41(57),42,44,46(51),47,49,65-henicosaene-52-carboxylate
• SMILES: COC(=O)C1NC(=O)C2NC(=O)C(NC(=O)C3NC(=O)C4NC(=O)C(Cc5ccc(cc5)Oc5cc3cc(c5OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)Oc3ccc(cc3Cl)C2OC2C[C@@H](N)[C@H](O)[C@@H](C)O2)NC(=O)C(N)c2ccc(O)c(c2)Oc2cc4cc(OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c2C)c2ccc(O)c(c2)-c2c(OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc(O)cc21
• InChI: InChI=1S/C90H101ClN8O40/c1-29-47-18-35(19-48(29)131-87-74(116)70(112)66(108)53(25-100)133-87)61-83(122)97-62-36-20-51(128-38-9-4-31(5-10-38)14-43(80(119)95-61)94-81(120)59(93)32-6-12-45(106)49(17-32)130-47)78(138-90-79(73(115)69(111)56(28-103)136-90)139-89-76(118)72(114)68(110)55(27-102)135-89)52(21-36)129-46-13-8-34(16-41(46)91)77(137-57-24-42(92)65(107)30(2)127-57)64-85(124)98-63(86(125)126-3)40-22-37(104)23-50(132-88-75(117)71(113)67(109)54(26-101)134-88)58(40)39-15-33(7-11-44(39)105)60(82(121)99-64)96-84(62)123/h4-13,15-23,30,42-43,53-57,59-77,79,87-90,100-118H,14,24-28,92-93H2,1-3H3,(H,94,120)(H,95,119)(H,96,123)(H,97,122)(H,98,124)(H,99,121)/t30-,42-,43?,53-,54-,55-,56-,57?,59?,60?,61?,62?,63?,64?,65-,66-,67-,68-,69-,70+,71+,72+,73+,74+,75+,76+,77?,79-,87?,88?,89?,90?/m1/s1
• InChIKey: BCXWYYWMAHVAHK-VNYVUCJKSA-N
• XLogP: -5.18
• TPSA: 757.30 Ų
• H-Bond Donors: 27
• H-Bond Acceptors: 42
• Rotatable Bonds: 15
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1970.27
LogP ≤ 5	-5.18
H-Bond Donors ≤ 5	27
H-Bond Acceptors ≤ 10	42

Frequently Asked Questions

What is the IUPAC name of methyl 22-amino-2-[(4R,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-5-chloro-64-[(3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-26,44,49-trihydroxy-30-methyl-21,35,38,54,56,59-hexaoxo-31,47-bis[[(3S,4S,5S,6R)-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),23(61),24,26,29,31,33(60),41(57),42,44,46(51),47,49,65-henicosaene-52-carboxylate?

The IUPAC name of methyl 22-amino-2-[(4R,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-5-chloro-64-[(3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-26,44,49-trihydroxy-30-methyl-21,35,38,54,56,59-hexaoxo-31,47-bis[[(3S,4S,5S,6R)-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),23(61),24,26,29,31,33(60),41(57),42,44,46(51),47,49,65-henicosaene-52-carboxylate (CID 76964197) is methyl 22-amino-2-[(4R,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-5-chloro-64-[(3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-26,44,49-trihydroxy-30-methyl-21,35,38,54,56,59-hexaoxo-31,47-bis[[(3S,4S,5S,6R)-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),23(61),24,26,29,31,33(60),41(57),42,44,46(51),47,49,65-henicosaene-52-carboxylate.

What is the SMILES notation for methyl 22-amino-2-[(4R,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-5-chloro-64-[(3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-26,44,49-trihydroxy-30-methyl-21,35,38,54,56,59-hexaoxo-31,47-bis[[(3S,4S,5S,6R)-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),23(61),24,26,29,31,33(60),41(57),42,44,46(51),47,49,65-henicosaene-52-carboxylate?

The canonical SMILES for methyl 22-amino-2-[(4R,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-5-chloro-64-[(3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-26,44,49-trihydroxy-30-methyl-21,35,38,54,56,59-hexaoxo-31,47-bis[[(3S,4S,5S,6R)-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),23(61),24,26,29,31,33(60),41(57),42,44,46(51),47,49,65-henicosaene-52-carboxylate is COC(=O)C1NC(=O)C2NC(=O)C(NC(=O)C3NC(=O)C4NC(=O)C(Cc5ccc(cc5)Oc5cc3cc(c5OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)Oc3ccc(cc3Cl)C2OC2C[C@@H](N)[C@H](O)[C@@H](C)O2)NC(=O)C(N)c2ccc(O)c(c2)Oc2cc4cc(OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c2C)c2ccc(O)c(c2)-c2c(OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc(O)cc21.

What is the InChIKey of methyl 22-amino-2-[(4R,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-5-chloro-64-[(3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-26,44,49-trihydroxy-30-methyl-21,35,38,54,56,59-hexaoxo-31,47-bis[[(3S,4S,5S,6R)-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),23(61),24,26,29,31,33(60),41(57),42,44,46(51),47,49,65-henicosaene-52-carboxylate?

The InChIKey is BCXWYYWMAHVAHK-VNYVUCJKSA-N. The full InChI is InChI=1S/C90H101ClN8O40/c1-29-47-18-35(19-48(29)131-87-74(116)70(112)66(108)53(25-100)133-87)61-83(122)97-62-36-20-51(128-38-9-4-31(5-10-38)14-43(80(119)95-61)94-81(120)59(93)32-6-12-45(106)49(17-32)130-47)78(138-90-79(73(115)69(111)56(28-103)136-90)139-89-76(118)72(114)68(110)55(27-102)135-89)52(21-36)129-46-13-8-34(16-41(46)91)77(137-57-24-42(92)65(107)30(2)127-57)64-85(124)98-63(86(125)126-3)40-22-37(104)23-50(132-88-75(117)71(113)67(109)54(26-101)134-88)58(40)39-15-33(7-11-44(39)105)60(82(121)99-64)96-84(62)123/h4-13,15-23,30,42-43,53-57,59-77,79,87-90,100-118H,14,24-28,92-93H2,1-3H3,(H,94,120)(H,95,119)(H,96,123)(H,97,122)(H,98,124)(H,99,121)/t30-,42-,43?,53-,54-,55-,56-,57?,59?,60?,61?,62?,63?,64?,65-,66-,67-,68-,69-,70+,71+,72+,73+,74+,75+,76+,77?,79-,87?,88?,89?,90?/m1/s1.

What are the key properties of methyl 22-amino-2-[(4R,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-5-chloro-64-[(3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-26,44,49-trihydroxy-30-methyl-21,35,38,54,56,59-hexaoxo-31,47-bis[[(3S,4S,5S,6R)-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),23(61),24,26,29,31,33(60),41(57),42,44,46(51),47,49,65-henicosaene-52-carboxylate?

methyl 22-amino-2-[(4R,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-5-chloro-64-[(3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-26,44,49-trihydroxy-30-methyl-21,35,38,54,56,59-hexaoxo-31,47-bis[[(3S,4S,5S,6R)-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),23(61),24,26,29,31,33(60),41(57),42,44,46(51),47,49,65-henicosaene-52-carboxylate has a molecular weight of 1970.27 g/mol, XLogP of -5.18, 15 rotatable bonds, 27 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 22-amino-2-[(4R,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-5-chloro-64-[(3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-26,44,49-trihydroxy-30-methyl-21,35,38,54,56,59-hexaoxo-31,47-bis[[(3S,4S,5S,6R)-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),23(61),24,26,29,31,33(60),41(57),42,44,46(51),47,49,65-henicosaene-52-carboxylate is sourced from PubChem (CID 76964197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).