(2R)-N-[(1S,2S,18R,19R,22S,25R,28S)-48-[(2R,4S)-3-[(5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5,6,7-tetrahydroxyheptan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41-diazaoctacyclo[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

C69H81Cl2N5O22 — CID 158719640

About (2R)-N-[(1S,2S,18R,19R,22S,25R,28S)-48-[(2R,4S)-3-[(5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5,6,7-tetrahydroxyheptan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41-diazaoctacyclo[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,2S,18R,19R,22S,25R,28S)-48-[(2R,4S)-3-[(5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5,6,7-tetrahydroxyheptan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41-diazaoctacyclo[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 158719640) has the molecular formula C69H81Cl2N5O22 and a molecular weight of 1403.33 g/mol. Its IUPAC name is (2R)-N-[(1S,2S,18R,19R,22S,25R,28S)-48-[(2R,4S)-3-[(5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5,6,7-tetrahydroxyheptan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41-diazaoctacyclo[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,2S,18R,19R,22S,25R,28S)-48-[(2R,4S)-3-[(5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5,6,7-tetrahydroxyheptan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41-diazaoctacyclo[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: 158719640
• Molecular Formula: C69H81Cl2N5O22
• Molecular Weight: 1403.33 g/mol
• Exact Mass: 1401.48
• IUPAC Name: (2R)-N-[(1S,2S,18R,19R,22S,25R,28S)-48-[(2R,4S)-3-[(5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5,6,7-tetrahydroxyheptan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41-diazaoctacyclo[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)C[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)C[C@@H]3C(=O)C[C@H](C(=O)NCc4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@H](C)C(OC2CC(C)(N)[C@H](O)[C@H](C)O2)[C@@H](O)C(O)C(O)CO)Oc2ccc(cc2Cl)[C@H]1O
• InChI: InChI=1S/C69H81Cl2N5O22/c1-28(2)13-29(3)66(91)76-58-47(82)18-36(21-54(72)85)67(92)75-57-35-19-52(64(53(20-35)97-51-12-9-34(60(58)87)17-43(51)71)95-30(4)63(62(89)61(88)49(84)27-77)98-55-25-69(6,73)65(90)31(5)94-55)96-50-11-8-33(16-42(50)70)59(86)41-24-45(80)39(23-48(57)83)32-7-10-44(79)40(15-32)56-37(26-74-68(41)93)14-38(78)22-46(56)81/h7-12,14-17,19-20,22,28-31,36,39,41,49,55,57-63,65,77-79,81,84,86-90H,13,18,21,23-27,73H2,1-6H3,(H2,72,85)(H,74,93)(H,75,92)(H,76,91)/t29-,30-,31+,36+,39+,41+,49?,55?,57-,58+,59-,60-,61?,62+,63?,65-,69?/m1/s1
• InChIKey: LGYYUZRWUVRNJS-JBUDHLTFSA-N
• XLogP: 4.62
• TPSA: 456.07 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 23
• Rotatable Bonds: 15
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1403.33
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1S,2S,18R,19R,22S,25R,28S)-48-[(2R,4S)-3-[(5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5,6,7-tetrahydroxyheptan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41-diazaoctacyclo[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,2S,18R,19R,22S,25R,28S)-48-[(2R,4S)-3-[(5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5,6,7-tetrahydroxyheptan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41-diazaoctacyclo[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 158719640) is (2R)-N-[(1S,2S,18R,19R,22S,25R,28S)-48-[(2R,4S)-3-[(5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5,6,7-tetrahydroxyheptan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41-diazaoctacyclo[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,2S,18R,19R,22S,25R,28S)-48-[(2R,4S)-3-[(5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5,6,7-tetrahydroxyheptan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41-diazaoctacyclo[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,2S,18R,19R,22S,25R,28S)-48-[(2R,4S)-3-[(5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5,6,7-tetrahydroxyheptan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41-diazaoctacyclo[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)C[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)C[C@@H]3C(=O)C[C@H](C(=O)NCc4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@H](C)C(OC2CC(C)(N)[C@H](O)[C@H](C)O2)[C@@H](O)C(O)C(O)CO)Oc2ccc(cc2Cl)[C@H]1O.

What is the InChIKey of (2R)-N-[(1S,2S,18R,19R,22S,25R,28S)-48-[(2R,4S)-3-[(5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5,6,7-tetrahydroxyheptan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41-diazaoctacyclo[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 LGYYUZRWUVRNJS-JBUDHLTFSA-N. The full InChI is InChI=1S/C69H81Cl2N5O22/c1-28(2)13-29(3)66(91)76-58-47(82)18-36(21-54(72)85)67(92)75-57-35-19-52(64(53(20-35)97-51-12-9-34(60(58)87)17-43(51)71)95-30(4)63(62(89)61(88)49(84)27-77)98-55-25-69(6,73)65(90)31(5)94-55)96-50-11-8-33(16-42(50)70)59(86)41-24-45(80)39(23-48(57)83)32-7-10-44(79)40(15-32)56-37(26-74-68(41)93)14-38(78)22-46(56)81/h7-12,14-17,19-20,22,28-31,36,39,41,49,55,57-63,65,77-79,81,84,86-90H,13,18,21,23-27,73H2,1-6H3,(H2,72,85)(H,74,93)(H,75,92)(H,76,91)/t29-,30-,31+,36+,39+,41+,49?,55?,57-,58+,59-,60-,61?,62+,63?,65-,69?/m1/s1.

What are the key properties of (2R)-N-[(1S,2S,18R,19R,22S,25R,28S)-48-[(2R,4S)-3-[(5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5,6,7-tetrahydroxyheptan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41-diazaoctacyclo[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,2S,18R,19R,22S,25R,28S)-48-[(2R,4S)-3-[(5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5,6,7-tetrahydroxyheptan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41-diazaoctacyclo[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 1403.33 g/mol, XLogP of 4.62, 15 rotatable bonds, 15 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(1S,2S,18R,19R,22S,25R,28S)-48-[(2R,4S)-3-[(5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5,6,7-tetrahydroxyheptan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41-diazaoctacyclo[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 158719640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).