(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[4,5-dihydroxy-3-[5-hydroxy-4,6-dimethyl-4-[[4-[2-[(2-methylquinolin-4-yl)amino]ethoxy]phenyl]methylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-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;dihydrochloride

C85H95Cl4N11O25 — CID 161063455

About (1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[4,5-dihydroxy-3-[5-hydroxy-4,6-dimethyl-4-[[4-[2-[(2-methylquinolin-4-yl)amino]ethoxy]phenyl]methylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-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;dihydrochloride

(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[4,5-dihydroxy-3-[5-hydroxy-4,6-dimethyl-4-[[4-[2-[(2-methylquinolin-4-yl)amino]ethoxy]phenyl]methylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-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;dihydrochloride (PubChem CID 161063455) has the molecular formula C85H95Cl4N11O25 and a molecular weight of 1812.56 g/mol. Its IUPAC name is (1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[4,5-dihydroxy-3-[5-hydroxy-4,6-dimethyl-4-[[4-[2-[(2-methylquinolin-4-yl)amino]ethoxy]phenyl]methylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-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;dihydrochloride.

Molecular Properties

• Compound Name: (1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[4,5-dihydroxy-3-[5-hydroxy-4,6-dimethyl-4-[[4-[2-[(2-methylquinolin-4-yl)amino]ethoxy]phenyl]methylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-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;dihydrochloride
• PubChem CID: 161063455
• Molecular Formula: C85H95Cl4N11O25
• Molecular Weight: 1812.56 g/mol
• Exact Mass: 1809.53
• IUPAC Name: (1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[4,5-dihydroxy-3-[5-hydroxy-4,6-dimethyl-4-[[4-[2-[(2-methylquinolin-4-yl)amino]ethoxy]phenyl]methylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-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;dihydrochloride
• 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(CO)C(O)C(O)C2OC2CC(C)(NCc3ccc(OCCNc4cc(C)nc5ccccc45)cc3)C(O)C(C)O2)Oc2ccc(cc2Cl)[C@H]1O.Cl.Cl
• InChI: InChI=1S/C85H93Cl2N11O25.2ClH/c1-36(2)23-53(89-6)77(109)97-68-70(104)41-14-19-57(49(86)26-41)119-59-28-43-29-60(74(59)123-84-75(73(107)72(106)61(35-99)121-84)122-63-33-85(5,76(108)38(4)118-63)91-34-39-11-16-45(17-12-39)117-22-21-90-52-24-37(3)92-51-10-8-7-9-46(51)52)120-58-20-15-42(27-50(58)87)71(105)69-82(114)96-67(83(115)116)48-30-44(100)31-56(102)64(48)47-25-40(13-18-55(47)101)65(79(111)98-69)95-80(112)66(43)94-78(110)54(32-62(88)103)93-81(68)113;;/h7-20,24-31,36,38,53-54,61,63,65-73,75-76,84,89,91,99-102,104-108H,21-23,32-35H2,1-6H3,(H2,88,103)(H,90,92)(H,93,113)(H,94,110)(H,95,112)(H,96,114)(H,97,109)(H,98,111)(H,115,116);2*1H/t38?,53-,54+,61?,63?,65-,66-,67+,68-,69+,70-,71-,72?,73?,75?,76?,84?,85?;;/m1../s1
• InChIKey: YNSUHXITBUMIRP-DXPRATQZSA-N
• XLogP: 5.13
• TPSA: 550.65 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 28
• Rotatable Bonds: 21
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1812.56
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[4,5-dihydroxy-3-[5-hydroxy-4,6-dimethyl-4-[[4-[2-[(2-methylquinolin-4-yl)amino]ethoxy]phenyl]methylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-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;dihydrochloride?

The IUPAC name of (1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[4,5-dihydroxy-3-[5-hydroxy-4,6-dimethyl-4-[[4-[2-[(2-methylquinolin-4-yl)amino]ethoxy]phenyl]methylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-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;dihydrochloride (CID 161063455) is (1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[4,5-dihydroxy-3-[5-hydroxy-4,6-dimethyl-4-[[4-[2-[(2-methylquinolin-4-yl)amino]ethoxy]phenyl]methylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-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;dihydrochloride.

What is the SMILES notation for (1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[4,5-dihydroxy-3-[5-hydroxy-4,6-dimethyl-4-[[4-[2-[(2-methylquinolin-4-yl)amino]ethoxy]phenyl]methylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-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;dihydrochloride?

The canonical SMILES for (1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[4,5-dihydroxy-3-[5-hydroxy-4,6-dimethyl-4-[[4-[2-[(2-methylquinolin-4-yl)amino]ethoxy]phenyl]methylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-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;dihydrochloride 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(CO)C(O)C(O)C2OC2CC(C)(NCc3ccc(OCCNc4cc(C)nc5ccccc45)cc3)C(O)C(C)O2)Oc2ccc(cc2Cl)[C@H]1O.Cl.Cl.

What is the InChIKey of (1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[4,5-dihydroxy-3-[5-hydroxy-4,6-dimethyl-4-[[4-[2-[(2-methylquinolin-4-yl)amino]ethoxy]phenyl]methylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-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;dihydrochloride?

The InChIKey is YNSUHXITBUMIRP-DXPRATQZSA-N. The full InChI is InChI=1S/C85H93Cl2N11O25.2ClH/c1-36(2)23-53(89-6)77(109)97-68-70(104)41-14-19-57(49(86)26-41)119-59-28-43-29-60(74(59)123-84-75(73(107)72(106)61(35-99)121-84)122-63-33-85(5,76(108)38(4)118-63)91-34-39-11-16-45(17-12-39)117-22-21-90-52-24-37(3)92-51-10-8-7-9-46(51)52)120-58-20-15-42(27-50(58)87)71(105)69-82(114)96-67(83(115)116)48-30-44(100)31-56(102)64(48)47-25-40(13-18-55(47)101)65(79(111)98-69)95-80(112)66(43)94-78(110)54(32-62(88)103)93-81(68)113;;/h7-20,24-31,36,38,53-54,61,63,65-73,75-76,84,89,91,99-102,104-108H,21-23,32-35H2,1-6H3,(H2,88,103)(H,90,92)(H,93,113)(H,94,110)(H,95,112)(H,96,114)(H,97,109)(H,98,111)(H,115,116);2*1H/t38?,53-,54+,61?,63?,65-,66-,67+,68-,69+,70-,71-,72?,73?,75?,76?,84?,85?;;/m1../s1.

What are the key properties of (1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[4,5-dihydroxy-3-[5-hydroxy-4,6-dimethyl-4-[[4-[2-[(2-methylquinolin-4-yl)amino]ethoxy]phenyl]methylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-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;dihydrochloride?

(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[4,5-dihydroxy-3-[5-hydroxy-4,6-dimethyl-4-[[4-[2-[(2-methylquinolin-4-yl)amino]ethoxy]phenyl]methylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-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;dihydrochloride has a molecular weight of 1812.56 g/mol, XLogP of 5.13, 21 rotatable bonds, 20 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[4,5-dihydroxy-3-[5-hydroxy-4,6-dimethyl-4-[[4-[2-[(2-methylquinolin-4-yl)amino]ethoxy]phenyl]methylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-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;dihydrochloride is sourced from PubChem (CID 161063455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).