(1S,2R,18R,19R,22S,25R,28R,40S)-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-(6-aminohexanoylamino)-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

C94H121Cl2N9O27S — CID 58108705

About (1S,2R,18R,19R,22S,25R,28R,40S)-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-(6-aminohexanoylamino)-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-(6-aminohexanoylamino)-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 58108705) has the molecular formula C94H121Cl2N9O27S and a molecular weight of 1912.01 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-(6-aminohexanoylamino)-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-(6-aminohexanoylamino)-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: 58108705
• Molecular Formula: C94H121Cl2N9O27S
• Molecular Weight: 1912.01 g/mol
• Exact Mass: 1909.75
• IUPAC Name: (1S,2R,18R,19R,22S,25R,28R,40S)-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-(6-aminohexanoylamino)-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)CCCCCN)[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/C94H121Cl2N9O27S/c1-7-9-10-14-19-49-21-26-56(27-22-49)133(125,126)100-33-18-12-11-17-32-99-45-60-64(108)43-59-75(82(60)115)58-35-51(23-28-63(58)107)57-42-66(110)76-54-39-69(128-67-29-24-52(36-61(67)95)80(113)78(103-88(119)50(8-2)34-47(3)4)65(109)38-55(41-72(98)111)89(120)101-76)85(70(40-54)129-68-30-25-53(37-62(68)96)81(114)79(104-90(57)121)91(122)102-77(59)92(123)124)132-93-86(84(117)83(116)71(46-106)130-93)131-74-44-94(6,87(118)48(5)127-74)105-73(112)20-15-13-16-31-97/h21-30,35-37,39-40,43,47-48,50,55,57,71,74,76-81,83-84,86-87,93,99-100,106-108,113-118H,7-20,31-34,38,41-42,44-46,97H2,1-6H3,(H2,98,111)(H,101,120)(H,102,122)(H,103,119)(H,104,121)(H,105,112)(H,123,124)/t48-,50+,55-,57+,71+,74-,76+,77-,78-,79-,80+,81+,83+,84-,86+,87+,93-,94-/m0/s1
• InChIKey: JYKKKMYVUBSTPR-IUWZJKJESA-N
• XLogP: 7.95
• TPSA: 581.70 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 28
• Rotatable Bonds: 35
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1912.01
LogP ≤ 5	7.95
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-(6-aminohexanoylamino)-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-(6-aminohexanoylamino)-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 58108705) is (1S,2R,18R,19R,22S,25R,28R,40S)-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-(6-aminohexanoylamino)-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-(6-aminohexanoylamino)-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-(6-aminohexanoylamino)-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)CCCCCN)[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-(6-aminohexanoylamino)-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 JYKKKMYVUBSTPR-IUWZJKJESA-N. The full InChI is InChI=1S/C94H121Cl2N9O27S/c1-7-9-10-14-19-49-21-26-56(27-22-49)133(125,126)100-33-18-12-11-17-32-99-45-60-64(108)43-59-75(82(60)115)58-35-51(23-28-63(58)107)57-42-66(110)76-54-39-69(128-67-29-24-52(36-61(67)95)80(113)78(103-88(119)50(8-2)34-47(3)4)65(109)38-55(41-72(98)111)89(120)101-76)85(70(40-54)129-68-30-25-53(37-62(68)96)81(114)79(104-90(57)121)91(122)102-77(59)92(123)124)132-93-86(84(117)83(116)71(46-106)130-93)131-74-44-94(6,87(118)48(5)127-74)105-73(112)20-15-13-16-31-97/h21-30,35-37,39-40,43,47-48,50,55,57,71,74,76-81,83-84,86-87,93,99-100,106-108,113-118H,7-20,31-34,38,41-42,44-46,97H2,1-6H3,(H2,98,111)(H,101,120)(H,102,122)(H,103,119)(H,104,121)(H,105,112)(H,123,124)/t48-,50+,55-,57+,71+,74-,76+,77-,78-,79-,80+,81+,83+,84-,86+,87+,93-,94-/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-(6-aminohexanoylamino)-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-(6-aminohexanoylamino)-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 1912.01 g/mol, XLogP of 7.95, 35 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-(6-aminohexanoylamino)-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 58108705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).