methyl (2R,18R,19R,22R,34S,37R,52S)-22-amino-2-[(2S,4R,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-18,26,31,44,47,49,64-heptahydroxy-30-methyl-21,35,38,54,56,59-hexaoxo-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(66),4,6(65),8,10,12(64),14(63),15,17(62),23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49-henicosaene-52-carboxylate

C66H62N8O21 — CID 71718498

IUPACmethyl (2R,18R,19R,22R,34S,37R,52S)-22-amino-2-[(2S,4R,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-18,26,31,44,47,49,64-heptahydroxy-30-methyl-21,35,38,54,56,59-hexaoxo-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(66),4,6(65),8,10,12(64),14(63),15,17(62),23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49-henicosaene-52-carboxylate
SMILESCOC(=O)[C@H]1NC(=O)C2NC(=O)C(NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@H](NC(=O)[C@H](N)c5ccc(O)c(c5)Oc5cc4cc(O)c5C)[C@H](O)c4ccc(cc4)Oc4cc3cc(c4O)Oc3ccc(cc3)[C@H]2O[C@@H]2C[C@@H](N)[C@@H](O)[C@@H](C)O2)c2ccc(O)c(c2)-c2c(O)cc(O)cc21
InChIInChI=1S/C66H62N8O21/c1-25-41(78)17-31-19-43(25)94-44-18-29(8-15-40(44)77)49(68)60(83)73-54-57(81)27-4-10-34(11-5-27)92-45-20-32-21-46(58(45)82)93-35-12-6-28(7-13-35)59(95-47-24-38(67)56(80)26(2)91-47)55-65(88)72-53(66(89)90-3)37-22-33(75)23-42(79)48(37)36-16-30(9-14-39(36)76)50(61(84)74-55)69-63(86)52(32)70-62(85)51(31)71-64(54)87/h4-23,26,38,47,49-57,59,75-82H,24,67-68H2,1-3H3,(H,69,86)(H,70,85)(H,71,87)(H,72,88)(H,73,83)(H,74,84)/t26-,38-,47-,49-,50?,51+,52-,53+,54-,55?,56+,57-,59-/m1/s1
InChIKeyQNLJJDWHVHYPKQ-DUXFCCRESA-N
MW1303.26 g/mol
LogP3.41
Rot. Bonds3

About methyl (2R,18R,19R,22R,34S,37R,52S)-22-amino-2-[(2S,4R,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-18,26,31,44,47,49,64-heptahydroxy-30-methyl-21,35,38,54,56,59-hexaoxo-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(66),4,6(65),8,10,12(64),14(63),15,17(62),23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49-henicosaene-52-carboxylate

methyl (2R,18R,19R,22R,34S,37R,52S)-22-amino-2-[(2S,4R,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-18,26,31,44,47,49,64-heptahydroxy-30-methyl-21,35,38,54,56,59-hexaoxo-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(66),4,6(65),8,10,12(64),14(63),15,17(62),23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49-henicosaene-52-carboxylate (PubChem CID 71718498) has the molecular formula C66H62N8O21 and a molecular weight of 1303.26 g/mol. Its IUPAC name is methyl (2R,18R,19R,22R,34S,37R,52S)-22-amino-2-[(2S,4R,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-18,26,31,44,47,49,64-heptahydroxy-30-methyl-21,35,38,54,56,59-hexaoxo-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(66),4,6(65),8,10,12(64),14(63),15,17(62),23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49-henicosaene-52-carboxylate.

Molecular Properties

Compound Namemethyl (2R,18R,19R,22R,34S,37R,52S)-22-amino-2-[(2S,4R,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-18,26,31,44,47,49,64-heptahydroxy-30-methyl-21,35,38,54,56,59-hexaoxo-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(66),4,6(65),8,10,12(64),14(63),15,17(62),23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49-henicosaene-52-carboxylate
PubChem CID71718498
Molecular FormulaC66H62N8O21
Molecular Weight1303.26 g/mol
Exact Mass1302.40
IUPAC Namemethyl (2R,18R,19R,22R,34S,37R,52S)-22-amino-2-[(2S,4R,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-18,26,31,44,47,49,64-heptahydroxy-30-methyl-21,35,38,54,56,59-hexaoxo-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(66),4,6(65),8,10,12(64),14(63),15,17(62),23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49-henicosaene-52-carboxylate
SMILESCOC(=O)[C@H]1NC(=O)C2NC(=O)C(NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@H](NC(=O)[C@H](N)c5ccc(O)c(c5)Oc5cc4cc(O)c5C)[C@H](O)c4ccc(cc4)Oc4cc3cc(c4O)Oc3ccc(cc3)[C@H]2O[C@@H]2C[C@@H](N)[C@@H](O)[C@@H](C)O2)c2ccc(O)c(c2)-c2c(O)cc(O)cc21
InChIInChI=1S/C66H62N8O21/c1-25-41(78)17-31-19-43(25)94-44-18-29(8-15-40(44)77)49(68)60(83)73-54-57(81)27-4-10-34(11-5-27)92-45-20-32-21-46(58(45)82)93-35-12-6-28(7-13-35)59(95-47-24-38(67)56(80)26(2)91-47)55-65(88)72-53(66(89)90-3)37-22-33(75)23-42(79)48(37)36-16-30(9-14-39(36)76)50(61(84)74-55)69-63(86)52(32)70-62(85)51(31)71-64(54)87/h4-23,26,38,47,49-57,59,75-82H,24,67-68H2,1-3H3,(H,69,86)(H,70,85)(H,71,87)(H,72,88)(H,73,83)(H,74,84)/t26-,38-,47-,49-,50?,51+,52-,53+,54-,55?,56+,57-,59-/m1/s1
InChIKeyQNLJJDWHVHYPKQ-DUXFCCRESA-N
XLogP3.41
TPSA460.93 Ų
H-Bond Donors16
H-Bond Acceptors23
Rotatable Bonds3
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001303.26
LogP ≤ 53.41
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1023

Analyze methyl (2R,18R,19R,22R,34S,37R,52S)-22-amino-2-[(2S,4R,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-18,26,31,44,47,49,64-heptahydroxy-30-methyl-21,35,38,54,56,59-hexaoxo-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(66),4,6(65),8,10,12(64),14(63),15,17(62),23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49-henicosaene-52-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,18R,19R,22R,34S,37R,52S)-22-amino-2-[(2S,4R,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-18,26,31,44,47,49,64-heptahydroxy-30-methyl-21,35,38,54,56,59-hexaoxo-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(66),4,6(65),8,10,12(64),14(63),15,17(62),23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49-henicosaene-52-carboxylate?
The IUPAC name of methyl (2R,18R,19R,22R,34S,37R,52S)-22-amino-2-[(2S,4R,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-18,26,31,44,47,49,64-heptahydroxy-30-methyl-21,35,38,54,56,59-hexaoxo-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(66),4,6(65),8,10,12(64),14(63),15,17(62),23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49-henicosaene-52-carboxylate (CID 71718498) is methyl (2R,18R,19R,22R,34S,37R,52S)-22-amino-2-[(2S,4R,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-18,26,31,44,47,49,64-heptahydroxy-30-methyl-21,35,38,54,56,59-hexaoxo-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(66),4,6(65),8,10,12(64),14(63),15,17(62),23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49-henicosaene-52-carboxylate.
What is the SMILES notation for methyl (2R,18R,19R,22R,34S,37R,52S)-22-amino-2-[(2S,4R,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-18,26,31,44,47,49,64-heptahydroxy-30-methyl-21,35,38,54,56,59-hexaoxo-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(66),4,6(65),8,10,12(64),14(63),15,17(62),23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49-henicosaene-52-carboxylate?
The canonical SMILES for methyl (2R,18R,19R,22R,34S,37R,52S)-22-amino-2-[(2S,4R,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-18,26,31,44,47,49,64-heptahydroxy-30-methyl-21,35,38,54,56,59-hexaoxo-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(66),4,6(65),8,10,12(64),14(63),15,17(62),23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49-henicosaene-52-carboxylate is COC(=O)[C@H]1NC(=O)C2NC(=O)C(NC(=O)[C@@H]3NC(=O)[C@H]4NC(=O)[C@H](NC(=O)[C@H](N)c5ccc(O)c(c5)Oc5cc4cc(O)c5C)[C@H](O)c4ccc(cc4)Oc4cc3cc(c4O)Oc3ccc(cc3)[C@H]2O[C@@H]2C[C@@H](N)[C@@H](O)[C@@H](C)O2)c2ccc(O)c(c2)-c2c(O)cc(O)cc21.
What is the InChIKey of methyl (2R,18R,19R,22R,34S,37R,52S)-22-amino-2-[(2S,4R,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-18,26,31,44,47,49,64-heptahydroxy-30-methyl-21,35,38,54,56,59-hexaoxo-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(66),4,6(65),8,10,12(64),14(63),15,17(62),23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49-henicosaene-52-carboxylate?
The InChIKey is QNLJJDWHVHYPKQ-DUXFCCRESA-N. The full InChI is InChI=1S/C66H62N8O21/c1-25-41(78)17-31-19-43(25)94-44-18-29(8-15-40(44)77)49(68)60(83)73-54-57(81)27-4-10-34(11-5-27)92-45-20-32-21-46(58(45)82)93-35-12-6-28(7-13-35)59(95-47-24-38(67)56(80)26(2)91-47)55-65(88)72-53(66(89)90-3)37-22-33(75)23-42(79)48(37)36-16-30(9-14-39(36)76)50(61(84)74-55)69-63(86)52(32)70-62(85)51(31)71-64(54)87/h4-23,26,38,47,49-57,59,75-82H,24,67-68H2,1-3H3,(H,69,86)(H,70,85)(H,71,87)(H,72,88)(H,73,83)(H,74,84)/t26-,38-,47-,49-,50?,51+,52-,53+,54-,55?,56+,57-,59-/m1/s1.
What are the key properties of methyl (2R,18R,19R,22R,34S,37R,52S)-22-amino-2-[(2S,4R,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-18,26,31,44,47,49,64-heptahydroxy-30-methyl-21,35,38,54,56,59-hexaoxo-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(66),4,6(65),8,10,12(64),14(63),15,17(62),23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49-henicosaene-52-carboxylate?
methyl (2R,18R,19R,22R,34S,37R,52S)-22-amino-2-[(2S,4R,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-18,26,31,44,47,49,64-heptahydroxy-30-methyl-21,35,38,54,56,59-hexaoxo-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(66),4,6(65),8,10,12(64),14(63),15,17(62),23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49-henicosaene-52-carboxylate has a molecular weight of 1303.26 g/mol, XLogP of 3.41, 3 rotatable bonds, 16 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,18R,19R,22R,34S,37R,52S)-22-amino-2-[(2S,4R,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-18,26,31,44,47,49,64-heptahydroxy-30-methyl-21,35,38,54,56,59-hexaoxo-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(66),4,6(65),8,10,12(64),14(63),15,17(62),23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49-henicosaene-52-carboxylate is sourced from PubChem (CID 71718498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).