(1S,2R,18R,19R,22S,25R,28R,40R)-48-[6-(aminomethyl)-4,5-dihydroxy-3-(5-hydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid

C65H73Cl2N9O23 — CID 59887725

About (1S,2R,18R,19R,22S,25R,28R,40R)-48-[6-(aminomethyl)-4,5-dihydroxy-3-(5-hydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid

(1S,2R,18R,19R,22S,25R,28R,40R)-48-[6-(aminomethyl)-4,5-dihydroxy-3-(5-hydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid (PubChem CID 59887725) has the molecular formula C65H73Cl2N9O23 and a molecular weight of 1419.24 g/mol. Its IUPAC name is (1S,2R,18R,19R,22S,25R,28R,40R)-48-[6-(aminomethyl)-4,5-dihydroxy-3-(5-hydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid.

Molecular Properties

• Compound Name: (1S,2R,18R,19R,22S,25R,28R,40R)-48-[6-(aminomethyl)-4,5-dihydroxy-3-(5-hydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid
• PubChem CID: 59887725
• Molecular Formula: C65H73Cl2N9O23
• Molecular Weight: 1419.24 g/mol
• Exact Mass: 1417.42
• IUPAC Name: (1S,2R,18R,19R,22S,25R,28R,40R)-48-[6-(aminomethyl)-4,5-dihydroxy-3-(5-hydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid
• 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)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC2OC(CN)C(O)C(O)C2OC2CCC(O)C(C)O2)Oc2ccc(cc2Cl)[C@H]1O
• InChI: InChI=1S/C65H73Cl2N9O23/c1-23(2)13-34(70-4)58(86)75-50-52(82)26-6-10-39(32(66)15-26)95-41-17-28-18-42(56(41)99-65-57(55(85)54(84)43(22-68)97-65)98-45-12-9-36(78)24(3)94-45)96-40-11-7-27(16-33(40)67)53(83)51-63(91)74-49(64(92)93)31-19-29(77)20-38(80)46(31)30-14-25(5-8-37(30)79)47(60(88)76-51)73-61(89)48(28)72-59(87)35(21-44(69)81)71-62(50)90/h5-8,10-11,14-20,23-24,34-36,43,45,47-55,57,65,70,77-80,82-85H,9,12-13,21-22,68H2,1-4H3,(H2,69,81)(H,71,90)(H,72,87)(H,73,89)(H,74,91)(H,75,86)(H,76,88)(H,92,93)/t24?,34-,35+,36?,43?,45?,47-,48-,49-,50-,51+,52-,53-,54?,55?,57?,65?/m1/s1
• InChIKey: LURMNXUSYQTZHS-CZKODUIOSA-N
• XLogP: 0.75
• TPSA: 510.26 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 24
• Rotatable Bonds: 13
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1419.24
LogP ≤ 5	0.75
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of (1S,2R,18R,19R,22S,25R,28R,40R)-48-[6-(aminomethyl)-4,5-dihydroxy-3-(5-hydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid?

The IUPAC name of (1S,2R,18R,19R,22S,25R,28R,40R)-48-[6-(aminomethyl)-4,5-dihydroxy-3-(5-hydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid (CID 59887725) is (1S,2R,18R,19R,22S,25R,28R,40R)-48-[6-(aminomethyl)-4,5-dihydroxy-3-(5-hydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid.

What is the SMILES notation for (1S,2R,18R,19R,22S,25R,28R,40R)-48-[6-(aminomethyl)-4,5-dihydroxy-3-(5-hydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid?

The canonical SMILES for (1S,2R,18R,19R,22S,25R,28R,40R)-48-[6-(aminomethyl)-4,5-dihydroxy-3-(5-hydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid 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)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC2OC(CN)C(O)C(O)C2OC2CCC(O)C(C)O2)Oc2ccc(cc2Cl)[C@H]1O.

What is the InChIKey of (1S,2R,18R,19R,22S,25R,28R,40R)-48-[6-(aminomethyl)-4,5-dihydroxy-3-(5-hydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid?

The InChIKey is LURMNXUSYQTZHS-CZKODUIOSA-N. The full InChI is InChI=1S/C65H73Cl2N9O23/c1-23(2)13-34(70-4)58(86)75-50-52(82)26-6-10-39(32(66)15-26)95-41-17-28-18-42(56(41)99-65-57(55(85)54(84)43(22-68)97-65)98-45-12-9-36(78)24(3)94-45)96-40-11-7-27(16-33(40)67)53(83)51-63(91)74-49(64(92)93)31-19-29(77)20-38(80)46(31)30-14-25(5-8-37(30)79)47(60(88)76-51)73-61(89)48(28)72-59(87)35(21-44(69)81)71-62(50)90/h5-8,10-11,14-20,23-24,34-36,43,45,47-55,57,65,70,77-80,82-85H,9,12-13,21-22,68H2,1-4H3,(H2,69,81)(H,71,90)(H,72,87)(H,73,89)(H,74,91)(H,75,86)(H,76,88)(H,92,93)/t24?,34-,35+,36?,43?,45?,47-,48-,49-,50-,51+,52-,53-,54?,55?,57?,65?/m1/s1.

What are the key properties of (1S,2R,18R,19R,22S,25R,28R,40R)-48-[6-(aminomethyl)-4,5-dihydroxy-3-(5-hydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid?

(1S,2R,18R,19R,22S,25R,28R,40R)-48-[6-(aminomethyl)-4,5-dihydroxy-3-(5-hydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid has a molecular weight of 1419.24 g/mol, XLogP of 0.75, 13 rotatable bonds, 18 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,18R,19R,22S,25R,28R,40R)-48-[6-(aminomethyl)-4,5-dihydroxy-3-(5-hydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid is sourced from PubChem (CID 59887725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).