methyl (1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5-chloro-2,18-dihydroxy-32,35,37,48-tetramethoxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-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),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylate

C59H65ClN8O17 — CID 71662788

IUPACmethyl (1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5-chloro-2,18-dihydroxy-32,35,37,48-tetramethoxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-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),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylate
SMILESCN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)OC)c4cc(OC)cc(OC)c4-c4cc3ccc4OC)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC)Oc2ccc(cc2C)[C@H]1O
InChIInChI=1S/C59H65ClN8O17/c1-25(2)16-35(62-4)53(72)67-48-50(70)28-11-13-37(26(3)17-28)84-41-20-30-21-42(52(41)82-8)85-39-15-12-29(19-34(39)60)51(71)49-58(77)66-47(59(78)83-9)33-22-31(79-5)23-40(81-7)44(33)32-18-27(10-14-38(32)80-6)45(55(74)68-49)65-56(75)46(30)64-54(73)36(24-43(61)69)63-57(48)76/h10-15,17-23,25,35-36,45-51,62,70-71H,16,24H2,1-9H3,(H2,61,69)(H,63,76)(H,64,73)(H,65,75)(H,66,77)(H,67,72)(H,68,74)/t35-,36+,45-,46-,47+,48-,49+,50-,51-/m1/s1
InChIKeyFMBIFNAAOOMIGS-VBXVLFOWSA-N
MW1193.66 g/mol
LogP3.35
Rot. Bonds12

About methyl (1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5-chloro-2,18-dihydroxy-32,35,37,48-tetramethoxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-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),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylate

methyl (1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5-chloro-2,18-dihydroxy-32,35,37,48-tetramethoxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-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),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylate (PubChem CID 71662788) has the molecular formula C59H65ClN8O17 and a molecular weight of 1193.66 g/mol. Its IUPAC name is methyl (1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5-chloro-2,18-dihydroxy-32,35,37,48-tetramethoxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-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),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5-chloro-2,18-dihydroxy-32,35,37,48-tetramethoxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-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),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylate
PubChem CID71662788
Molecular FormulaC59H65ClN8O17
Molecular Weight1193.66 g/mol
Exact Mass1192.42
IUPAC Namemethyl (1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5-chloro-2,18-dihydroxy-32,35,37,48-tetramethoxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-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),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylate
SMILESCN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)OC)c4cc(OC)cc(OC)c4-c4cc3ccc4OC)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC)Oc2ccc(cc2C)[C@H]1O
InChIInChI=1S/C59H65ClN8O17/c1-25(2)16-35(62-4)53(72)67-48-50(70)28-11-13-37(26(3)17-28)84-41-20-30-21-42(52(41)82-8)85-39-15-12-29(19-34(39)60)51(71)49-58(77)66-47(59(78)83-9)33-22-31(79-5)23-40(81-7)44(33)32-18-27(10-14-38(32)80-6)45(55(74)68-49)65-56(75)46(30)64-54(73)36(24-43(61)69)63-57(48)76/h10-15,17-23,25,35-36,45-51,62,70-71H,16,24H2,1-9H3,(H2,61,69)(H,63,76)(H,64,73)(H,65,75)(H,66,77)(H,67,72)(H,68,74)/t35-,36+,45-,46-,47+,48-,49+,50-,51-/m1/s1
InChIKeyFMBIFNAAOOMIGS-VBXVLFOWSA-N
XLogP3.35
TPSA351.86 Ų
H-Bond Donors10
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001193.66
LogP ≤ 53.35
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1018

Analyze methyl (1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5-chloro-2,18-dihydroxy-32,35,37,48-tetramethoxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-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),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5-chloro-2,18-dihydroxy-32,35,37,48-tetramethoxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-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),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylate?
The IUPAC name of methyl (1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5-chloro-2,18-dihydroxy-32,35,37,48-tetramethoxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-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),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylate (CID 71662788) is methyl (1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5-chloro-2,18-dihydroxy-32,35,37,48-tetramethoxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-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),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylate.
What is the SMILES notation for methyl (1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5-chloro-2,18-dihydroxy-32,35,37,48-tetramethoxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-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),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylate?
The canonical SMILES for methyl (1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5-chloro-2,18-dihydroxy-32,35,37,48-tetramethoxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-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),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylate is CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)OC)c4cc(OC)cc(OC)c4-c4cc3ccc4OC)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC)Oc2ccc(cc2C)[C@H]1O.
What is the InChIKey of methyl (1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5-chloro-2,18-dihydroxy-32,35,37,48-tetramethoxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-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),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylate?
The InChIKey is FMBIFNAAOOMIGS-VBXVLFOWSA-N. The full InChI is InChI=1S/C59H65ClN8O17/c1-25(2)16-35(62-4)53(72)67-48-50(70)28-11-13-37(26(3)17-28)84-41-20-30-21-42(52(41)82-8)85-39-15-12-29(19-34(39)60)51(71)49-58(77)66-47(59(78)83-9)33-22-31(79-5)23-40(81-7)44(33)32-18-27(10-14-38(32)80-6)45(55(74)68-49)65-56(75)46(30)64-54(73)36(24-43(61)69)63-57(48)76/h10-15,17-23,25,35-36,45-51,62,70-71H,16,24H2,1-9H3,(H2,61,69)(H,63,76)(H,64,73)(H,65,75)(H,66,77)(H,67,72)(H,68,74)/t35-,36+,45-,46-,47+,48-,49+,50-,51-/m1/s1.
What are the key properties of methyl (1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5-chloro-2,18-dihydroxy-32,35,37,48-tetramethoxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-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),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylate?
methyl (1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5-chloro-2,18-dihydroxy-32,35,37,48-tetramethoxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-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),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylate has a molecular weight of 1193.66 g/mol, XLogP of 3.35, 12 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5-chloro-2,18-dihydroxy-32,35,37,48-tetramethoxy-15-methyl-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-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),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylate is sourced from PubChem (CID 71662788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).