(1S,2R,18R,22S,25R,28R,40R)-2-[(4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[2-[2-oxo-4-[[4-(trifluoromethoxy)benzoyl]amino]pyrimidin-1-yl]ethylamino]methyl]oxan-2-yl]oxyoxan-2-yl]oxy-18,32,35,37-tetrahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-36-[(2-pyridin-4-ylethylamino)methyl]-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-3,5,8,10,12(48),14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid

C94H106Cl2F3N15O31 — CID 59573994

About (1S,2R,18R,22S,25R,28R,40R)-2-[(4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[2-[2-oxo-4-[[4-(trifluoromethoxy)benzoyl]amino]pyrimidin-1-yl]ethylamino]methyl]oxan-2-yl]oxyoxan-2-yl]oxy-18,32,35,37-tetrahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-36-[(2-pyridin-4-ylethylamino)methyl]-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-3,5,8,10,12(48),14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid

(1S,2R,18R,22S,25R,28R,40R)-2-[(4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[2-[2-oxo-4-[[4-(trifluoromethoxy)benzoyl]amino]pyrimidin-1-yl]ethylamino]methyl]oxan-2-yl]oxyoxan-2-yl]oxy-18,32,35,37-tetrahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-36-[(2-pyridin-4-ylethylamino)methyl]-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-3,5,8,10,12(48),14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid (PubChem CID 59573994) has the molecular formula C94H106Cl2F3N15O31 and a molecular weight of 2069.86 g/mol. Its IUPAC name is (1S,2R,18R,22S,25R,28R,40R)-2-[(4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[2-[2-oxo-4-[[4-(trifluoromethoxy)benzoyl]amino]pyrimidin-1-yl]ethylamino]methyl]oxan-2-yl]oxyoxan-2-yl]oxy-18,32,35,37-tetrahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-36-[(2-pyridin-4-ylethylamino)methyl]-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-3,5,8,10,12(48),14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid.

Molecular Properties

• Compound Name: (1S,2R,18R,22S,25R,28R,40R)-2-[(4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[2-[2-oxo-4-[[4-(trifluoromethoxy)benzoyl]amino]pyrimidin-1-yl]ethylamino]methyl]oxan-2-yl]oxyoxan-2-yl]oxy-18,32,35,37-tetrahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-36-[(2-pyridin-4-ylethylamino)methyl]-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-3,5,8,10,12(48),14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid
• PubChem CID: 59573994
• Molecular Formula: C94H106Cl2F3N15O31
• Molecular Weight: 2069.86 g/mol
• Exact Mass: 2067.65
• IUPAC Name: (1S,2R,18R,22S,25R,28R,40R)-2-[(4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[2-[2-oxo-4-[[4-(trifluoromethoxy)benzoyl]amino]pyrimidin-1-yl]ethylamino]methyl]oxan-2-yl]oxyoxan-2-yl]oxy-18,32,35,37-tetrahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-36-[(2-pyridin-4-ylethylamino)methyl]-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-3,5,8,10,12(48),14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid
• SMILES: CN[C@H](CC(C)C)C(=O)NC1C(=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)c(CNCCc5ccncc5)c(O)c4-c4cc3ccc4O)[C@H](OC3C[C@](C)(N)[C@@H](O)[C@H](C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CNCCn4ccc(NC(=O)c5ccc(OC(F)(F)F)cc5)nc4=O)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)Oc2ccc(cc2Cl)[C@H]1O
• InChI: InChI=1S/C94H106Cl2F3N15O31/c1-38(2)26-52(102-5)83(128)112-69-71(119)43-9-14-56(50(95)28-43)138-58-30-45-31-59(79(58)143-91-77(125)75(123)80(61(37-115)141-91)144-90-76(124)74(122)73(121)60(140-90)36-105-23-25-114-24-19-63(108-92(114)136)107-82(127)41-6-11-46(12-7-41)145-94(97,98)99)139-57-15-10-44(29-51(57)96)78(142-64-34-93(4,101)81(126)39(3)137-64)70-88(133)111-68(89(134)135)48-32-55(117)49(35-104-22-18-40-16-20-103-21-17-40)72(120)65(48)47-27-42(8-13-54(47)116)66(85(130)113-70)110-86(131)67(45)109-84(129)53(33-62(100)118)106-87(69)132/h6-17,19-21,24,27-32,38-39,52-53,60-61,64,66-71,73-78,80-81,90-91,102,104-105,115-117,119-126H,18,22-23,25-26,33-37,101H2,1-5H3,(H2,100,118)(H,106,132)(H,109,129)(H,110,131)(H,111,133)(H,112,128)(H,113,130)(H,134,135)(H,107,108,127,136)/t39-,52+,53-,60+,61+,64?,66+,67+,68+,69?,70-,71+,73-,74-,75+,76+,77+,78+,80+,81-,90-,91-,93-/m0/s1
• InChIKey: RYZPLZDVUSQSGR-BVEBWLLQSA-N
• XLogP: 0.66
• TPSA: 699.58 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 37
• Rotatable Bonds: 28
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2069.86
LogP ≤ 5	0.66
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2R,18R,22S,25R,28R,40R)-2-[(4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[2-[2-oxo-4-[[4-(trifluoromethoxy)benzoyl]amino]pyrimidin-1-yl]ethylamino]methyl]oxan-2-yl]oxyoxan-2-yl]oxy-18,32,35,37-tetrahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-36-[(2-pyridin-4-ylethylamino)methyl]-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-3,5,8,10,12(48),14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid?

The IUPAC name of (1S,2R,18R,22S,25R,28R,40R)-2-[(4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[2-[2-oxo-4-[[4-(trifluoromethoxy)benzoyl]amino]pyrimidin-1-yl]ethylamino]methyl]oxan-2-yl]oxyoxan-2-yl]oxy-18,32,35,37-tetrahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-36-[(2-pyridin-4-ylethylamino)methyl]-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-3,5,8,10,12(48),14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid (CID 59573994) is (1S,2R,18R,22S,25R,28R,40R)-2-[(4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[2-[2-oxo-4-[[4-(trifluoromethoxy)benzoyl]amino]pyrimidin-1-yl]ethylamino]methyl]oxan-2-yl]oxyoxan-2-yl]oxy-18,32,35,37-tetrahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-36-[(2-pyridin-4-ylethylamino)methyl]-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-3,5,8,10,12(48),14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid.

What is the SMILES notation for (1S,2R,18R,22S,25R,28R,40R)-2-[(4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[2-[2-oxo-4-[[4-(trifluoromethoxy)benzoyl]amino]pyrimidin-1-yl]ethylamino]methyl]oxan-2-yl]oxyoxan-2-yl]oxy-18,32,35,37-tetrahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-36-[(2-pyridin-4-ylethylamino)methyl]-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-3,5,8,10,12(48),14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid?

The canonical SMILES for (1S,2R,18R,22S,25R,28R,40R)-2-[(4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[2-[2-oxo-4-[[4-(trifluoromethoxy)benzoyl]amino]pyrimidin-1-yl]ethylamino]methyl]oxan-2-yl]oxyoxan-2-yl]oxy-18,32,35,37-tetrahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-36-[(2-pyridin-4-ylethylamino)methyl]-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-3,5,8,10,12(48),14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid is CN[C@H](CC(C)C)C(=O)NC1C(=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)c(CNCCc5ccncc5)c(O)c4-c4cc3ccc4O)[C@H](OC3C[C@](C)(N)[C@@H](O)[C@H](C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CNCCn4ccc(NC(=O)c5ccc(OC(F)(F)F)cc5)nc4=O)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)Oc2ccc(cc2Cl)[C@H]1O.

What is the InChIKey of (1S,2R,18R,22S,25R,28R,40R)-2-[(4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[2-[2-oxo-4-[[4-(trifluoromethoxy)benzoyl]amino]pyrimidin-1-yl]ethylamino]methyl]oxan-2-yl]oxyoxan-2-yl]oxy-18,32,35,37-tetrahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-36-[(2-pyridin-4-ylethylamino)methyl]-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-3,5,8,10,12(48),14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid?

The InChIKey is RYZPLZDVUSQSGR-BVEBWLLQSA-N. The full InChI is InChI=1S/C94H106Cl2F3N15O31/c1-38(2)26-52(102-5)83(128)112-69-71(119)43-9-14-56(50(95)28-43)138-58-30-45-31-59(79(58)143-91-77(125)75(123)80(61(37-115)141-91)144-90-76(124)74(122)73(121)60(140-90)36-105-23-25-114-24-19-63(108-92(114)136)107-82(127)41-6-11-46(12-7-41)145-94(97,98)99)139-57-15-10-44(29-51(57)96)78(142-64-34-93(4,101)81(126)39(3)137-64)70-88(133)111-68(89(134)135)48-32-55(117)49(35-104-22-18-40-16-20-103-21-17-40)72(120)65(48)47-27-42(8-13-54(47)116)66(85(130)113-70)110-86(131)67(45)109-84(129)53(33-62(100)118)106-87(69)132/h6-17,19-21,24,27-32,38-39,52-53,60-61,64,66-71,73-78,80-81,90-91,102,104-105,115-117,119-126H,18,22-23,25-26,33-37,101H2,1-5H3,(H2,100,118)(H,106,132)(H,109,129)(H,110,131)(H,111,133)(H,112,128)(H,113,130)(H,134,135)(H,107,108,127,136)/t39-,52+,53-,60+,61+,64?,66+,67+,68+,69?,70-,71+,73-,74-,75+,76+,77+,78+,80+,81-,90-,91-,93-/m0/s1.

What are the key properties of (1S,2R,18R,22S,25R,28R,40R)-2-[(4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[2-[2-oxo-4-[[4-(trifluoromethoxy)benzoyl]amino]pyrimidin-1-yl]ethylamino]methyl]oxan-2-yl]oxyoxan-2-yl]oxy-18,32,35,37-tetrahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-36-[(2-pyridin-4-ylethylamino)methyl]-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-3,5,8,10,12(48),14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid?

(1S,2R,18R,22S,25R,28R,40R)-2-[(4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[2-[2-oxo-4-[[4-(trifluoromethoxy)benzoyl]amino]pyrimidin-1-yl]ethylamino]methyl]oxan-2-yl]oxyoxan-2-yl]oxy-18,32,35,37-tetrahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-36-[(2-pyridin-4-ylethylamino)methyl]-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-3,5,8,10,12(48),14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid has a molecular weight of 2069.86 g/mol, XLogP of 0.66, 28 rotatable bonds, 24 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,18R,22S,25R,28R,40R)-2-[(4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[2-[2-oxo-4-[[4-(trifluoromethoxy)benzoyl]amino]pyrimidin-1-yl]ethylamino]methyl]oxan-2-yl]oxyoxan-2-yl]oxy-18,32,35,37-tetrahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-36-[(2-pyridin-4-ylethylamino)methyl]-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-3,5,8,10,12(48),14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid is sourced from PubChem (CID 59573994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).