(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5-chloro-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-(cyclopropylcarbamoylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-36-[[4-[(4-hexylphenyl)sulfonylamino]butylamino]methyl]-2,18,32,37-tetrahydroxy-15,35-dimethyl-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-3,5,8,10,12(48),14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid

C89H113ClN12O26S — CID 88985494

About (1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5-chloro-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-(cyclopropylcarbamoylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-36-[[4-[(4-hexylphenyl)sulfonylamino]butylamino]methyl]-2,18,32,37-tetrahydroxy-15,35-dimethyl-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-3,5,8,10,12(48),14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid

(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5-chloro-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-(cyclopropylcarbamoylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-36-[[4-[(4-hexylphenyl)sulfonylamino]butylamino]methyl]-2,18,32,37-tetrahydroxy-15,35-dimethyl-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-3,5,8,10,12(48),14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid (PubChem CID 88985494) has the molecular formula C89H113ClN12O26S and a molecular weight of 1834.46 g/mol. Its IUPAC name is (1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5-chloro-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-(cyclopropylcarbamoylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-36-[[4-[(4-hexylphenyl)sulfonylamino]butylamino]methyl]-2,18,32,37-tetrahydroxy-15,35-dimethyl-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-3,5,8,10,12(48),14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid.

Molecular Properties

• Compound Name: (1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5-chloro-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-(cyclopropylcarbamoylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-36-[[4-[(4-hexylphenyl)sulfonylamino]butylamino]methyl]-2,18,32,37-tetrahydroxy-15,35-dimethyl-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-3,5,8,10,12(48),14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid
• PubChem CID: 88985494
• Molecular Formula: C89H113ClN12O26S
• Molecular Weight: 1834.46 g/mol
• Exact Mass: 1832.73
• IUPAC Name: (1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5-chloro-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-(cyclopropylcarbamoylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-36-[[4-[(4-hexylphenyl)sulfonylamino]butylamino]methyl]-2,18,32,37-tetrahydroxy-15,35-dimethyl-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-3,5,8,10,12(48),14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid
• SMILES: CCCCCCc1ccc(S(=O)(=O)NCCCCNCc2c(O)cc3c(c2C)-c2cc(ccc2O)[C@H]2NC(=O)[C@@H]4NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC)[C@H](O)c5ccc(c(C)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)NC5CC5)[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/C89H113ClN12O26S/c1-9-10-11-12-15-45-16-23-51(24-17-45)129(121,122)94-29-14-13-28-93-39-54-43(5)67-52-32-46(18-25-58(52)104)68-82(114)101-72(85(117)99-70(86(118)119)53(67)36-59(54)105)74(108)48-20-27-61(55(90)33-48)125-63-35-49-34-62(77(63)128-87-78(76(110)75(109)64(40-103)126-87)127-66-38-89(7,79(111)44(6)123-66)102-88(120)95-50-21-22-50)124-60-26-19-47(31-42(60)4)73(107)71(100-80(112)56(92-8)30-41(2)3)84(116)96-57(37-65(91)106)81(113)97-69(49)83(115)98-68/h16-20,23-27,31-36,41,44,50,56-57,64,66,68-76,78-79,87,92-94,103-105,107-111H,9-15,21-22,28-30,37-40H2,1-8H3,(H2,91,106)(H,96,116)(H,97,113)(H,98,115)(H,99,117)(H,100,112)(H,101,114)(H,118,119)(H2,95,102,120)/t44-,56+,57-,64+,66-,68+,69+,70-,71+,72-,73+,74+,75+,76-,78+,79+,87-,89-/m0/s1
• InChIKey: YOYNAKOYOMVJEU-MAPHYLBPSA-N
• XLogP: 3.84
• TPSA: 583.57 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 27
• Rotatable Bonds: 29
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1834.46
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	27

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)-22-(2-amino-2-oxoethyl)-5-chloro-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-(cyclopropylcarbamoylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-36-[[4-[(4-hexylphenyl)sulfonylamino]butylamino]methyl]-2,18,32,37-tetrahydroxy-15,35-dimethyl-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-3,5,8,10,12(48),14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid?

The IUPAC name of (1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5-chloro-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-(cyclopropylcarbamoylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-36-[[4-[(4-hexylphenyl)sulfonylamino]butylamino]methyl]-2,18,32,37-tetrahydroxy-15,35-dimethyl-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-3,5,8,10,12(48),14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid (CID 88985494) is (1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5-chloro-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-(cyclopropylcarbamoylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-36-[[4-[(4-hexylphenyl)sulfonylamino]butylamino]methyl]-2,18,32,37-tetrahydroxy-15,35-dimethyl-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-3,5,8,10,12(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,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5-chloro-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-(cyclopropylcarbamoylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-36-[[4-[(4-hexylphenyl)sulfonylamino]butylamino]methyl]-2,18,32,37-tetrahydroxy-15,35-dimethyl-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-3,5,8,10,12(48),14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid?

The canonical SMILES for (1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5-chloro-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-(cyclopropylcarbamoylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-36-[[4-[(4-hexylphenyl)sulfonylamino]butylamino]methyl]-2,18,32,37-tetrahydroxy-15,35-dimethyl-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-3,5,8,10,12(48),14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid is CCCCCCc1ccc(S(=O)(=O)NCCCCNCc2c(O)cc3c(c2C)-c2cc(ccc2O)[C@H]2NC(=O)[C@@H]4NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC)[C@H](O)c5ccc(c(C)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)NC5CC5)[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)-22-(2-amino-2-oxoethyl)-5-chloro-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-(cyclopropylcarbamoylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-36-[[4-[(4-hexylphenyl)sulfonylamino]butylamino]methyl]-2,18,32,37-tetrahydroxy-15,35-dimethyl-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-3,5,8,10,12(48),14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid?

The InChIKey is YOYNAKOYOMVJEU-MAPHYLBPSA-N. The full InChI is InChI=1S/C89H113ClN12O26S/c1-9-10-11-12-15-45-16-23-51(24-17-45)129(121,122)94-29-14-13-28-93-39-54-43(5)67-52-32-46(18-25-58(52)104)68-82(114)101-72(85(117)99-70(86(118)119)53(67)36-59(54)105)74(108)48-20-27-61(55(90)33-48)125-63-35-49-34-62(77(63)128-87-78(76(110)75(109)64(40-103)126-87)127-66-38-89(7,79(111)44(6)123-66)102-88(120)95-50-21-22-50)124-60-26-19-47(31-42(60)4)73(107)71(100-80(112)56(92-8)30-41(2)3)84(116)96-57(37-65(91)106)81(113)97-69(49)83(115)98-68/h16-20,23-27,31-36,41,44,50,56-57,64,66,68-76,78-79,87,92-94,103-105,107-111H,9-15,21-22,28-30,37-40H2,1-8H3,(H2,91,106)(H,96,116)(H,97,113)(H,98,115)(H,99,117)(H,100,112)(H,101,114)(H,118,119)(H2,95,102,120)/t44-,56+,57-,64+,66-,68+,69+,70-,71+,72-,73+,74+,75+,76-,78+,79+,87-,89-/m0/s1.

What are the key properties of (1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5-chloro-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-(cyclopropylcarbamoylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-36-[[4-[(4-hexylphenyl)sulfonylamino]butylamino]methyl]-2,18,32,37-tetrahydroxy-15,35-dimethyl-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-3,5,8,10,12(48),14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid?

(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5-chloro-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-(cyclopropylcarbamoylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-36-[[4-[(4-hexylphenyl)sulfonylamino]butylamino]methyl]-2,18,32,37-tetrahydroxy-15,35-dimethyl-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-3,5,8,10,12(48),14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid has a molecular weight of 1834.46 g/mol, XLogP of 3.84, 29 rotatable bonds, 21 hydrogen bond donors, and 27 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-chloro-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-(cyclopropylcarbamoylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-36-[[4-[(4-hexylphenyl)sulfonylamino]butylamino]methyl]-2,18,32,37-tetrahydroxy-15,35-dimethyl-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-3,5,8,10,12(48),14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid is sourced from PubChem (CID 88985494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).