(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-[4-[2-oxo-4-[[4-(trifluoromethoxy)benzoyl]amino]pyrimidin-1-yl]butyl]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-N-propyl-7,13-dioxa-24,41,43-triazaoctacyclo[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(39),35,37,46,49-pentadecaene-40-carboxamide;methane

C93H110Cl2F3N11O30 — CID 162220765

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-[4-[2-oxo-4-[[4-(trifluoromethoxy)benzoyl]amino]pyrimidin-1-yl]butyl]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-N-propyl-7,13-dioxa-24,41,43-triazaoctacyclo[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(39),35,37,46,49-pentadecaene-40-carboxamide;methane

(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-[4-[2-oxo-4-[[4-(trifluoromethoxy)benzoyl]amino]pyrimidin-1-yl]butyl]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-N-propyl-7,13-dioxa-24,41,43-triazaoctacyclo[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(39),35,37,46,49-pentadecaene-40-carboxamide;methane (PubChem CID 162220765) has the molecular formula C93H110Cl2F3N11O30 and a molecular weight of 1989.85 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-[4-[2-oxo-4-[[4-(trifluoromethoxy)benzoyl]amino]pyrimidin-1-yl]butyl]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-N-propyl-7,13-dioxa-24,41,43-triazaoctacyclo[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(39),35,37,46,49-pentadecaene-40-carboxamide;methane.

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-[4-[2-oxo-4-[[4-(trifluoromethoxy)benzoyl]amino]pyrimidin-1-yl]butyl]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-N-propyl-7,13-dioxa-24,41,43-triazaoctacyclo[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(39),35,37,46,49-pentadecaene-40-carboxamide;methane
• PubChem CID: 162220765
• Molecular Formula: C93H110Cl2F3N11O30
• Molecular Weight: 1989.85 g/mol
• Exact Mass: 1987.67
• 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-[4-[2-oxo-4-[[4-(trifluoromethoxy)benzoyl]amino]pyrimidin-1-yl]butyl]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-N-propyl-7,13-dioxa-24,41,43-triazaoctacyclo[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(39),35,37,46,49-pentadecaene-40-carboxamide;methane
• SMILES: C.CCCNC(=O)[C@@H]1NC(=O)[C@H]2NC(=O)[C@H](CC(=O)[C@@H]3NC(=O)[C@H](CC(N)=O)CC(=O)C(NC(=O)[C@@H](CC(C)C)NC)[C@H](O)c4ccc(c(Cl)c4)Oc4cc3cc(c4O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CCCCn5ccc(NC(=O)c6ccc(OC(F)(F)F)cc6)nc5=O)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)Oc3ccc(cc3Cl)[C@H]2OC2C[C@](C)(N)[C@@H](O)[C@H](C)O2)c2ccc(O)c(c2)-c2c(O)cc(O)cc21
• InChI: InChI=1S/C92H106Cl2F3N11O30.CH4/c1-7-22-101-86(127)69-50-33-46(110)34-55(112)67(50)49-26-41(13-18-54(49)111)48-35-57(114)68-44-30-61(131-58-19-14-42(27-51(58)93)72(116)70(106-85(126)53(100-6)25-38(2)3)56(113)29-45(32-64(98)115)83(124)104-68)79(62(31-44)132-59-20-15-43(28-52(59)94)78(71(87(128)105-69)107-84(48)125)135-66-36-91(5,99)81(122)39(4)130-66)136-89-77(121)75(119)80(63(37-109)134-89)137-88-76(120)74(118)73(117)60(133-88)10-8-9-23-108-24-21-65(103-90(108)129)102-82(123)40-11-16-47(17-12-40)138-92(95,96)97;/h11-21,24,26-28,30-31,33-34,38-39,45,48,53,60,63,66,68-78,80-81,88-89,100,109-112,116-122H,7-10,22-23,25,29,32,35-37,99H2,1-6H3,(H2,98,115)(H,101,127)(H,104,124)(H,105,128)(H,106,126)(H,107,125)(H,102,103,123,129);1H4/t39-,45-,48+,53+,60+,63+,66?,68+,69+,70?,71-,72+,73-,74-,75+,76+,77+,78+,80+,81-,88-,89-,91-;/m0./s1
• InChIKey: ZUBYCFGUKOCCQP-ASPSVGLJSA-N
• XLogP: 4.57
• TPSA: 630.37 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 34
• Rotatable Bonds: 25
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1989.85
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	34

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,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-[4-[2-oxo-4-[[4-(trifluoromethoxy)benzoyl]amino]pyrimidin-1-yl]butyl]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-N-propyl-7,13-dioxa-24,41,43-triazaoctacyclo[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(39),35,37,46,49-pentadecaene-40-carboxamide;methane?

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-[4-[2-oxo-4-[[4-(trifluoromethoxy)benzoyl]amino]pyrimidin-1-yl]butyl]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-N-propyl-7,13-dioxa-24,41,43-triazaoctacyclo[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(39),35,37,46,49-pentadecaene-40-carboxamide;methane (CID 162220765) 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-[4-[2-oxo-4-[[4-(trifluoromethoxy)benzoyl]amino]pyrimidin-1-yl]butyl]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-N-propyl-7,13-dioxa-24,41,43-triazaoctacyclo[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(39),35,37,46,49-pentadecaene-40-carboxamide;methane.

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-[4-[2-oxo-4-[[4-(trifluoromethoxy)benzoyl]amino]pyrimidin-1-yl]butyl]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-N-propyl-7,13-dioxa-24,41,43-triazaoctacyclo[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(39),35,37,46,49-pentadecaene-40-carboxamide;methane?

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-[4-[2-oxo-4-[[4-(trifluoromethoxy)benzoyl]amino]pyrimidin-1-yl]butyl]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-N-propyl-7,13-dioxa-24,41,43-triazaoctacyclo[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(39),35,37,46,49-pentadecaene-40-carboxamide;methane is C.CCCNC(=O)[C@@H]1NC(=O)[C@H]2NC(=O)[C@H](CC(=O)[C@@H]3NC(=O)[C@H](CC(N)=O)CC(=O)C(NC(=O)[C@@H](CC(C)C)NC)[C@H](O)c4ccc(c(Cl)c4)Oc4cc3cc(c4O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CCCCn5ccc(NC(=O)c6ccc(OC(F)(F)F)cc6)nc5=O)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)Oc3ccc(cc3Cl)[C@H]2OC2C[C@](C)(N)[C@@H](O)[C@H](C)O2)c2ccc(O)c(c2)-c2c(O)cc(O)cc21.

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-[4-[2-oxo-4-[[4-(trifluoromethoxy)benzoyl]amino]pyrimidin-1-yl]butyl]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-N-propyl-7,13-dioxa-24,41,43-triazaoctacyclo[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(39),35,37,46,49-pentadecaene-40-carboxamide;methane?

The InChIKey is ZUBYCFGUKOCCQP-ASPSVGLJSA-N. The full InChI is InChI=1S/C92H106Cl2F3N11O30.CH4/c1-7-22-101-86(127)69-50-33-46(110)34-55(112)67(50)49-26-41(13-18-54(49)111)48-35-57(114)68-44-30-61(131-58-19-14-42(27-51(58)93)72(116)70(106-85(126)53(100-6)25-38(2)3)56(113)29-45(32-64(98)115)83(124)104-68)79(62(31-44)132-59-20-15-43(28-52(59)94)78(71(87(128)105-69)107-84(48)125)135-66-36-91(5,99)81(122)39(4)130-66)136-89-77(121)75(119)80(63(37-109)134-89)137-88-76(120)74(118)73(117)60(133-88)10-8-9-23-108-24-21-65(103-90(108)129)102-82(123)40-11-16-47(17-12-40)138-92(95,96)97;/h11-21,24,26-28,30-31,33-34,38-39,45,48,53,60,63,66,68-78,80-81,88-89,100,109-112,116-122H,7-10,22-23,25,29,32,35-37,99H2,1-6H3,(H2,98,115)(H,101,127)(H,104,124)(H,105,128)(H,106,126)(H,107,125)(H,102,103,123,129);1H4/t39-,45-,48+,53+,60+,63+,66?,68+,69+,70?,71-,72+,73-,74-,75+,76+,77+,78+,80+,81-,88-,89-,91-;/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-[4-[2-oxo-4-[[4-(trifluoromethoxy)benzoyl]amino]pyrimidin-1-yl]butyl]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-N-propyl-7,13-dioxa-24,41,43-triazaoctacyclo[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(39),35,37,46,49-pentadecaene-40-carboxamide;methane?

(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-[4-[2-oxo-4-[[4-(trifluoromethoxy)benzoyl]amino]pyrimidin-1-yl]butyl]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-N-propyl-7,13-dioxa-24,41,43-triazaoctacyclo[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(39),35,37,46,49-pentadecaene-40-carboxamide;methane has a molecular weight of 1989.85 g/mol, XLogP of 4.57, 25 rotatable bonds, 20 hydrogen bond donors, and 34 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-[4-[2-oxo-4-[[4-(trifluoromethoxy)benzoyl]amino]pyrimidin-1-yl]butyl]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-N-propyl-7,13-dioxa-24,41,43-triazaoctacyclo[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(39),35,37,46,49-pentadecaene-40-carboxamide;methane is sourced from PubChem (CID 162220765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).