(1S,2R,18R,19R,22S,25R,28R,40S)-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-[(2-aminoacetyl)amino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-36-[[6-[(4-hexylphenyl)sulfonylamino]hexylamino]methyl]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-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(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid

C90H113Cl2N9O27S — CID 58108862

About (1S,2R,18R,19R,22S,25R,28R,40S)-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-[(2-aminoacetyl)amino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-36-[[6-[(4-hexylphenyl)sulfonylamino]hexylamino]methyl]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-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(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid

(1S,2R,18R,19R,22S,25R,28R,40S)-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-[(2-aminoacetyl)amino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-36-[[6-[(4-hexylphenyl)sulfonylamino]hexylamino]methyl]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-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(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid (PubChem CID 58108862) has the molecular formula C90H113Cl2N9O27S and a molecular weight of 1855.90 g/mol. Its IUPAC name is (1S,2R,18R,19R,22S,25R,28R,40S)-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-[(2-aminoacetyl)amino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-36-[[6-[(4-hexylphenyl)sulfonylamino]hexylamino]methyl]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-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(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid.

Molecular Properties

• Compound Name: (1S,2R,18R,19R,22S,25R,28R,40S)-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-[(2-aminoacetyl)amino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-36-[[6-[(4-hexylphenyl)sulfonylamino]hexylamino]methyl]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-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(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid
• PubChem CID: 58108862
• Molecular Formula: C90H113Cl2N9O27S
• Molecular Weight: 1855.90 g/mol
• Exact Mass: 1853.68
• IUPAC Name: (1S,2R,18R,19R,22S,25R,28R,40S)-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-[(2-aminoacetyl)amino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-36-[[6-[(4-hexylphenyl)sulfonylamino]hexylamino]methyl]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-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(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid
• SMILES: CCCCCCc1ccc(S(=O)(=O)NCCCCCCNCc2c(O)cc3c(c2O)-c2cc(ccc2O)[C@H]2CC(=O)[C@@H]4NC(=O)[C@H](CC(N)=O)CC(=O)[C@H](NC(=O)[C@H](CC)CC(C)C)[C@H](O)c5ccc(c(Cl)c5)Oc5cc4cc(c5O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@H]4C[C@](C)(NC(=O)CN)[C@H](O)[C@H](C)O4)Oc4ccc(cc4Cl)[C@@H](O)[C@H](NC2=O)C(=O)N[C@@H]3C(=O)O)cc1
• InChI: InChI=1S/C90H113Cl2N9O27S/c1-7-9-10-13-16-45-17-22-52(23-18-45)129(121,122)96-28-15-12-11-14-27-95-41-56-60(104)38-55-71(78(56)111)54-30-47(19-24-59(54)103)53-37-62(106)72-50-34-65(124-63-25-20-48(31-57(63)91)76(109)74(99-84(115)46(8-2)29-43(3)4)61(105)33-51(36-68(94)107)85(116)97-72)81(66(35-50)125-64-26-21-49(32-58(64)92)77(110)75(100-86(53)117)87(118)98-73(55)88(119)120)128-89-82(80(113)79(112)67(42-102)126-89)127-70-39-90(6,101-69(108)40-93)83(114)44(5)123-70/h17-26,30-32,34-35,38,43-44,46,51,53,67,70,72-77,79-80,82-83,89,95-96,102-104,109-114H,7-16,27-29,33,36-37,39-42,93H2,1-6H3,(H2,94,107)(H,97,116)(H,98,118)(H,99,115)(H,100,117)(H,101,108)(H,119,120)/t44-,46+,51-,53+,67+,70-,72+,73-,74-,75-,76+,77+,79+,80-,82+,83+,89-,90-/m0/s1
• InChIKey: YEJBFERMZGKMRU-ZKIACJCMSA-N
• XLogP: 6.39
• TPSA: 581.70 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 28
• Rotatable Bonds: 31
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1855.90
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	28

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,19R,22S,25R,28R,40S)-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-[(2-aminoacetyl)amino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-36-[[6-[(4-hexylphenyl)sulfonylamino]hexylamino]methyl]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-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(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid?

The IUPAC name of (1S,2R,18R,19R,22S,25R,28R,40S)-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-[(2-aminoacetyl)amino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-36-[[6-[(4-hexylphenyl)sulfonylamino]hexylamino]methyl]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-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(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid (CID 58108862) is (1S,2R,18R,19R,22S,25R,28R,40S)-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-[(2-aminoacetyl)amino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-36-[[6-[(4-hexylphenyl)sulfonylamino]hexylamino]methyl]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-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(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid.

What is the SMILES notation for (1S,2R,18R,19R,22S,25R,28R,40S)-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-[(2-aminoacetyl)amino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-36-[[6-[(4-hexylphenyl)sulfonylamino]hexylamino]methyl]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-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(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid?

The canonical SMILES for (1S,2R,18R,19R,22S,25R,28R,40S)-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-[(2-aminoacetyl)amino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-36-[[6-[(4-hexylphenyl)sulfonylamino]hexylamino]methyl]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-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(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid is CCCCCCc1ccc(S(=O)(=O)NCCCCCCNCc2c(O)cc3c(c2O)-c2cc(ccc2O)[C@H]2CC(=O)[C@@H]4NC(=O)[C@H](CC(N)=O)CC(=O)[C@H](NC(=O)[C@H](CC)CC(C)C)[C@H](O)c5ccc(c(Cl)c5)Oc5cc4cc(c5O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@H]4C[C@](C)(NC(=O)CN)[C@H](O)[C@H](C)O4)Oc4ccc(cc4Cl)[C@@H](O)[C@H](NC2=O)C(=O)N[C@@H]3C(=O)O)cc1.

What is the InChIKey of (1S,2R,18R,19R,22S,25R,28R,40S)-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-[(2-aminoacetyl)amino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-36-[[6-[(4-hexylphenyl)sulfonylamino]hexylamino]methyl]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-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(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid?

The InChIKey is YEJBFERMZGKMRU-ZKIACJCMSA-N. The full InChI is InChI=1S/C90H113Cl2N9O27S/c1-7-9-10-13-16-45-17-22-52(23-18-45)129(121,122)96-28-15-12-11-14-27-95-41-56-60(104)38-55-71(78(56)111)54-30-47(19-24-59(54)103)53-37-62(106)72-50-34-65(124-63-25-20-48(31-57(63)91)76(109)74(99-84(115)46(8-2)29-43(3)4)61(105)33-51(36-68(94)107)85(116)97-72)81(66(35-50)125-64-26-21-49(32-58(64)92)77(110)75(100-86(53)117)87(118)98-73(55)88(119)120)128-89-82(80(113)79(112)67(42-102)126-89)127-70-39-90(6,101-69(108)40-93)83(114)44(5)123-70/h17-26,30-32,34-35,38,43-44,46,51,53,67,70,72-77,79-80,82-83,89,95-96,102-104,109-114H,7-16,27-29,33,36-37,39-42,93H2,1-6H3,(H2,94,107)(H,97,116)(H,98,118)(H,99,115)(H,100,117)(H,101,108)(H,119,120)/t44-,46+,51-,53+,67+,70-,72+,73-,74-,75-,76+,77+,79+,80-,82+,83+,89-,90-/m0/s1.

What are the key properties of (1S,2R,18R,19R,22S,25R,28R,40S)-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-[(2-aminoacetyl)amino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-36-[[6-[(4-hexylphenyl)sulfonylamino]hexylamino]methyl]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-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(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid?

(1S,2R,18R,19R,22S,25R,28R,40S)-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-[(2-aminoacetyl)amino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-36-[[6-[(4-hexylphenyl)sulfonylamino]hexylamino]methyl]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-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(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid has a molecular weight of 1855.90 g/mol, XLogP of 6.39, 31 rotatable bonds, 19 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)-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-[(2-aminoacetyl)amino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-36-[[6-[(4-hexylphenyl)sulfonylamino]hexylamino]methyl]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-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(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid is sourced from PubChem (CID 58108862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).