dimethyl (1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5-chloro-2,18-dihydroxy-32,35,37,48-tetramethoxy-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-15,40-dicarboxylate

C60H65ClN8O19 — CID 71662096

About dimethyl (1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5-chloro-2,18-dihydroxy-32,35,37,48-tetramethoxy-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-15,40-dicarboxylate

dimethyl (1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5-chloro-2,18-dihydroxy-32,35,37,48-tetramethoxy-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-15,40-dicarboxylate (PubChem CID 71662096) has the molecular formula C60H65ClN8O19 and a molecular weight of 1237.67 g/mol. Its IUPAC name is dimethyl (1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5-chloro-2,18-dihydroxy-32,35,37,48-tetramethoxy-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-15,40-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl (1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5-chloro-2,18-dihydroxy-32,35,37,48-tetramethoxy-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-15,40-dicarboxylate
• PubChem CID: 71662096
• Molecular Formula: C60H65ClN8O19
• Molecular Weight: 1237.67 g/mol
• Exact Mass: 1236.41
• IUPAC Name: dimethyl (1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5-chloro-2,18-dihydroxy-32,35,37,48-tetramethoxy-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-15,40-dicarboxylate
• SMILES: 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(=O)OC)[C@H]1O
• InChI: InChI=1S/C60H65ClN8O19/c1-25(2)16-35(63-3)53(73)68-48-50(71)27-11-14-38(32(18-27)59(79)85-8)87-41-20-29-21-42(52(41)84-7)88-39-15-12-28(19-34(39)61)51(72)49-58(78)67-47(60(80)86-9)33-22-30(81-4)23-40(83-6)44(33)31-17-26(10-13-37(31)82-5)45(55(75)69-49)66-56(76)46(29)65-54(74)36(24-43(62)70)64-57(48)77/h10-15,17-23,25,35-36,45-51,63,71-72H,16,24H2,1-9H3,(H2,62,70)(H,64,77)(H,65,74)(H,66,76)(H,67,78)(H,68,73)(H,69,75)/t35-,36+,45-,46-,47+,48-,49+,50-,51-/m1/s1
• InChIKey: WJPIETPZGSLBDD-VBXVLFOWSA-N
• XLogP: 2.83
• TPSA: 378.16 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 20
• Rotatable Bonds: 13
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1237.67
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5-chloro-2,18-dihydroxy-32,35,37,48-tetramethoxy-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-15,40-dicarboxylate?

The IUPAC name of dimethyl (1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5-chloro-2,18-dihydroxy-32,35,37,48-tetramethoxy-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-15,40-dicarboxylate (CID 71662096) is dimethyl (1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5-chloro-2,18-dihydroxy-32,35,37,48-tetramethoxy-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-15,40-dicarboxylate.

What is the SMILES notation for dimethyl (1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5-chloro-2,18-dihydroxy-32,35,37,48-tetramethoxy-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-15,40-dicarboxylate?

The canonical SMILES for dimethyl (1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5-chloro-2,18-dihydroxy-32,35,37,48-tetramethoxy-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-15,40-dicarboxylate 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(=O)OC)[C@H]1O.

What is the InChIKey of dimethyl (1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5-chloro-2,18-dihydroxy-32,35,37,48-tetramethoxy-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-15,40-dicarboxylate?

The InChIKey is WJPIETPZGSLBDD-VBXVLFOWSA-N. The full InChI is InChI=1S/C60H65ClN8O19/c1-25(2)16-35(63-3)53(73)68-48-50(71)27-11-14-38(32(18-27)59(79)85-8)87-41-20-29-21-42(52(41)84-7)88-39-15-12-28(19-34(39)61)51(72)49-58(78)67-47(60(80)86-9)33-22-30(81-4)23-40(83-6)44(33)31-17-26(10-13-37(31)82-5)45(55(75)69-49)66-56(76)46(29)65-54(74)36(24-43(62)70)64-57(48)77/h10-15,17-23,25,35-36,45-51,63,71-72H,16,24H2,1-9H3,(H2,62,70)(H,64,77)(H,65,74)(H,66,76)(H,67,78)(H,68,73)(H,69,75)/t35-,36+,45-,46-,47+,48-,49+,50-,51-/m1/s1.

What are the key properties of dimethyl (1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5-chloro-2,18-dihydroxy-32,35,37,48-tetramethoxy-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-15,40-dicarboxylate?

dimethyl (1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5-chloro-2,18-dihydroxy-32,35,37,48-tetramethoxy-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-15,40-dicarboxylate has a molecular weight of 1237.67 g/mol, XLogP of 2.83, 13 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl (1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5-chloro-2,18-dihydroxy-32,35,37,48-tetramethoxy-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-15,40-dicarboxylate is sourced from PubChem (CID 71662096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).