(1S,2R,18R,19R,22S,25R,28R,40R)-48-[3-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-6-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-4,5-dihydroxyoxan-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

C70H79Cl2N13O23S — CID 59656843

About (1S,2R,18R,19R,22S,25R,28R,40R)-48-[3-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-6-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-4,5-dihydroxyoxan-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-[3-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-6-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-4,5-dihydroxyoxan-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 59656843) has the molecular formula C70H79Cl2N13O23S and a molecular weight of 1573.44 g/mol. Its IUPAC name is (1S,2R,18R,19R,22S,25R,28R,40R)-48-[3-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-6-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-4,5-dihydroxyoxan-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-[3-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-6-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-4,5-dihydroxyoxan-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: 59656843
• Molecular Formula: C70H79Cl2N13O23S
• Molecular Weight: 1573.44 g/mol
• Exact Mass: 1571.45
• IUPAC Name: (1S,2R,18R,19R,22S,25R,28R,40R)-48-[3-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-6-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-4,5-dihydroxyoxan-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(CSc3nc(N)cc(N)n3)C(O)C(O)C2OC2CC(C)(N)C(O)C(C)O2)Oc2ccc(cc2Cl)[C@H]1O
• InChI: InChI=1S/C70H79Cl2N13O23S/c1-24(2)12-35(77-5)61(95)84-52-54(90)27-7-10-39(33(71)14-27)104-41-16-29-17-42(58(41)108-68-59(107-47-22-70(4,76)60(94)25(3)103-47)57(93)56(92)43(106-68)23-109-69-79-44(73)21-45(74)80-69)105-40-11-8-28(15-34(40)72)55(91)53-66(100)83-51(67(101)102)32-18-30(86)19-38(88)48(32)31-13-26(6-9-37(31)87)49(63(97)85-53)82-64(98)50(29)81-62(96)36(20-46(75)89)78-65(52)99/h6-11,13-19,21,24-25,35-36,43,47,49-57,59-60,68,77,86-88,90-94H,12,20,22-23,76H2,1-5H3,(H2,75,89)(H,78,99)(H,81,96)(H,82,98)(H,83,100)(H,84,95)(H,85,97)(H,101,102)(H4,73,74,79,80)/t25?,35-,36+,43?,47?,49-,50-,51-,52-,53+,54-,55-,56?,57?,59?,60?,68?,70?/m1/s1
• InChIKey: ZZSRXBHRBQGIGX-AMKLGFGFSA-N
• XLogP: 0.86
• TPSA: 588.08 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 29
• Rotatable Bonds: 15
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1573.44
LogP ≤ 5	0.86
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	29

Frequently Asked Questions

What is the IUPAC name of (1S,2R,18R,19R,22S,25R,28R,40R)-48-[3-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-6-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-4,5-dihydroxyoxan-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-[3-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-6-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-4,5-dihydroxyoxan-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 59656843) is (1S,2R,18R,19R,22S,25R,28R,40R)-48-[3-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-6-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-4,5-dihydroxyoxan-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-[3-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-6-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-4,5-dihydroxyoxan-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-[3-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-6-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-4,5-dihydroxyoxan-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(CSc3nc(N)cc(N)n3)C(O)C(O)C2OC2CC(C)(N)C(O)C(C)O2)Oc2ccc(cc2Cl)[C@H]1O.

What is the InChIKey of (1S,2R,18R,19R,22S,25R,28R,40R)-48-[3-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-6-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-4,5-dihydroxyoxan-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 ZZSRXBHRBQGIGX-AMKLGFGFSA-N. The full InChI is InChI=1S/C70H79Cl2N13O23S/c1-24(2)12-35(77-5)61(95)84-52-54(90)27-7-10-39(33(71)14-27)104-41-16-29-17-42(58(41)108-68-59(107-47-22-70(4,76)60(94)25(3)103-47)57(93)56(92)43(106-68)23-109-69-79-44(73)21-45(74)80-69)105-40-11-8-28(15-34(40)72)55(91)53-66(100)83-51(67(101)102)32-18-30(86)19-38(88)48(32)31-13-26(6-9-37(31)87)49(63(97)85-53)82-64(98)50(29)81-62(96)36(20-46(75)89)78-65(52)99/h6-11,13-19,21,24-25,35-36,43,47,49-57,59-60,68,77,86-88,90-94H,12,20,22-23,76H2,1-5H3,(H2,75,89)(H,78,99)(H,81,96)(H,82,98)(H,83,100)(H,84,95)(H,85,97)(H,101,102)(H4,73,74,79,80)/t25?,35-,36+,43?,47?,49-,50-,51-,52-,53+,54-,55-,56?,57?,59?,60?,68?,70?/m1/s1.

What are the key properties of (1S,2R,18R,19R,22S,25R,28R,40R)-48-[3-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-6-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-4,5-dihydroxyoxan-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-[3-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-6-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-4,5-dihydroxyoxan-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 1573.44 g/mol, XLogP of 0.86, 15 rotatable bonds, 20 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,18R,19R,22S,25R,28R,40R)-48-[3-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-6-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-4,5-dihydroxyoxan-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 59656843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).