(2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-48-[3-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-40-formyl-2,18,32,35,37-pentahydroxy-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]-2,4-dimethylpentanamide

C66H74Cl2N8O23 — CID 59709670

About (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-48-[3-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-40-formyl-2,18,32,35,37-pentahydroxy-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]-2,4-dimethylpentanamide

(2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-48-[3-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-40-formyl-2,18,32,35,37-pentahydroxy-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]-2,4-dimethylpentanamide (PubChem CID 59709670) has the molecular formula C66H74Cl2N8O23 and a molecular weight of 1418.26 g/mol. Its IUPAC name is (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-48-[3-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-40-formyl-2,18,32,35,37-pentahydroxy-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]-2,4-dimethylpentanamide.

Molecular Properties

• Compound Name: (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-48-[3-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-40-formyl-2,18,32,35,37-pentahydroxy-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]-2,4-dimethylpentanamide
• PubChem CID: 59709670
• Molecular Formula: C66H74Cl2N8O23
• Molecular Weight: 1418.26 g/mol
• Exact Mass: 1416.42
• IUPAC Name: (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-48-[3-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-40-formyl-2,18,32,35,37-pentahydroxy-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]-2,4-dimethylpentanamide
• SMILES: CC(C)C[C@@H](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)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC2OC(CO)C(O)C(O)C2OC2CC(C)(N)C(O)C(C)O2)Oc2ccc(cc2Cl)[C@H]1O
• InChI: InChI=1S/C66H74Cl2N8O23/c1-24(2)12-25(3)59(88)75-50-52(83)28-7-10-40(34(67)14-28)95-42-16-30-17-43(56(42)99-65-57(55(86)54(85)44(23-78)97-65)98-46-21-66(5,70)58(87)26(4)94-46)96-41-11-8-29(15-35(41)68)53(84)51-64(93)72-37(22-77)32-18-31(79)19-39(81)47(32)33-13-27(6-9-38(33)80)48(61(90)76-51)74-62(91)49(30)73-60(89)36(20-45(69)82)71-63(50)92/h6-11,13-19,22,24-26,36-37,44,46,48-55,57-58,65,78-81,83-87H,12,20-21,23,70H2,1-5H3,(H2,69,82)(H,71,92)(H,72,93)(H,73,89)(H,74,91)(H,75,88)(H,76,90)/t25-,26?,36+,37-,44?,46?,48-,49-,50-,51+,52-,53-,54?,55?,57?,58?,65?,66?/m1/s1
• InChIKey: UGWOIHRNMNOGRR-VBNLHWBXSA-N
• XLogP: 1.27
• TPSA: 498.23 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 24
• Rotatable Bonds: 12
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1418.26
LogP ≤ 5	1.27
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-48-[3-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-40-formyl-2,18,32,35,37-pentahydroxy-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]-2,4-dimethylpentanamide?

The IUPAC name of (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-48-[3-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-40-formyl-2,18,32,35,37-pentahydroxy-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]-2,4-dimethylpentanamide (CID 59709670) is (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-48-[3-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-40-formyl-2,18,32,35,37-pentahydroxy-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]-2,4-dimethylpentanamide.

What is the SMILES notation for (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-48-[3-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-40-formyl-2,18,32,35,37-pentahydroxy-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]-2,4-dimethylpentanamide?

The canonical SMILES for (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-48-[3-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-40-formyl-2,18,32,35,37-pentahydroxy-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]-2,4-dimethylpentanamide is CC(C)C[C@@H](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)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC2OC(CO)C(O)C(O)C2OC2CC(C)(N)C(O)C(C)O2)Oc2ccc(cc2Cl)[C@H]1O.

What is the InChIKey of (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-48-[3-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-40-formyl-2,18,32,35,37-pentahydroxy-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]-2,4-dimethylpentanamide?

The InChIKey is UGWOIHRNMNOGRR-VBNLHWBXSA-N. The full InChI is InChI=1S/C66H74Cl2N8O23/c1-24(2)12-25(3)59(88)75-50-52(83)28-7-10-40(34(67)14-28)95-42-16-30-17-43(56(42)99-65-57(55(86)54(85)44(23-78)97-65)98-46-21-66(5,70)58(87)26(4)94-46)96-41-11-8-29(15-35(41)68)53(84)51-64(93)72-37(22-77)32-18-31(79)19-39(81)47(32)33-13-27(6-9-38(33)80)48(61(90)76-51)74-62(91)49(30)73-60(89)36(20-45(69)82)71-63(50)92/h6-11,13-19,22,24-26,36-37,44,46,48-55,57-58,65,78-81,83-87H,12,20-21,23,70H2,1-5H3,(H2,69,82)(H,71,92)(H,72,93)(H,73,89)(H,74,91)(H,75,88)(H,76,90)/t25-,26?,36+,37-,44?,46?,48-,49-,50-,51+,52-,53-,54?,55?,57?,58?,65?,66?/m1/s1.

What are the key properties of (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-48-[3-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-40-formyl-2,18,32,35,37-pentahydroxy-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]-2,4-dimethylpentanamide?

(2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-48-[3-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-40-formyl-2,18,32,35,37-pentahydroxy-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]-2,4-dimethylpentanamide has a molecular weight of 1418.26 g/mol, XLogP of 1.27, 12 rotatable bonds, 17 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(1S,2R,18R,19R,22S,25R,28R,40S)-48-[3-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-40-formyl-2,18,32,35,37-pentahydroxy-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-19-yl]-2,4-dimethylpentanamide is sourced from PubChem (CID 59709670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).