(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-[[6-[(4-hexylphenyl)sulfonylamino]hexylamino]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

C91H117ClN12O26S — CID 88985753

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-[[6-[(4-hexylphenyl)sulfonylamino]hexylamino]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-[[6-[(4-hexylphenyl)sulfonylamino]hexylamino]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 88985753) has the molecular formula C91H117ClN12O26S and a molecular weight of 1862.51 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-[[6-[(4-hexylphenyl)sulfonylamino]hexylamino]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-[[6-[(4-hexylphenyl)sulfonylamino]hexylamino]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: 88985753
• Molecular Formula: C91H117ClN12O26S
• Molecular Weight: 1862.51 g/mol
• Exact Mass: 1860.76
• 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-[[6-[(4-hexylphenyl)sulfonylamino]hexylamino]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)NCCCCCCNCc2c(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/C91H117ClN12O26S/c1-9-10-11-14-17-47-18-25-53(26-19-47)131(123,124)96-31-16-13-12-15-30-95-41-56-45(5)69-54-34-48(20-27-60(54)106)70-84(116)103-74(87(119)101-72(88(120)121)55(69)38-61(56)107)76(110)50-22-29-63(57(92)35-50)127-65-37-51-36-64(79(65)130-89-80(78(112)77(111)66(42-105)128-89)129-68-40-91(7,81(113)46(6)125-68)104-90(122)97-52-23-24-52)126-62-28-21-49(33-44(62)4)75(109)73(102-82(114)58(94-8)32-43(2)3)86(118)98-59(39-67(93)108)83(115)99-71(51)85(117)100-70/h18-22,25-29,33-38,43,46,52,58-59,66,68,70-78,80-81,89,94-96,105-107,109-113H,9-17,23-24,30-32,39-42H2,1-8H3,(H2,93,108)(H,98,118)(H,99,115)(H,100,117)(H,101,119)(H,102,114)(H,103,116)(H,120,121)(H2,97,104,122)/t46-,58+,59-,66+,68-,70+,71+,72-,73+,74-,75+,76+,77+,78-,80+,81+,89-,91-/m0/s1
• InChIKey: VIFGLCNBHDXNQK-AKSARJSXSA-N
• XLogP: 4.62
• TPSA: 583.57 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 27
• Rotatable Bonds: 31
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1862.51
LogP ≤ 5	4.62
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-[[6-[(4-hexylphenyl)sulfonylamino]hexylamino]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-[[6-[(4-hexylphenyl)sulfonylamino]hexylamino]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 88985753) 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-[[6-[(4-hexylphenyl)sulfonylamino]hexylamino]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-[[6-[(4-hexylphenyl)sulfonylamino]hexylamino]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-[[6-[(4-hexylphenyl)sulfonylamino]hexylamino]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)NCCCCCCNCc2c(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-[[6-[(4-hexylphenyl)sulfonylamino]hexylamino]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 VIFGLCNBHDXNQK-AKSARJSXSA-N. The full InChI is InChI=1S/C91H117ClN12O26S/c1-9-10-11-14-17-47-18-25-53(26-19-47)131(123,124)96-31-16-13-12-15-30-95-41-56-45(5)69-54-34-48(20-27-60(54)106)70-84(116)103-74(87(119)101-72(88(120)121)55(69)38-61(56)107)76(110)50-22-29-63(57(92)35-50)127-65-37-51-36-64(79(65)130-89-80(78(112)77(111)66(42-105)128-89)129-68-40-91(7,81(113)46(6)125-68)104-90(122)97-52-23-24-52)126-62-28-21-49(33-44(62)4)75(109)73(102-82(114)58(94-8)32-43(2)3)86(118)98-59(39-67(93)108)83(115)99-71(51)85(117)100-70/h18-22,25-29,33-38,43,46,52,58-59,66,68,70-78,80-81,89,94-96,105-107,109-113H,9-17,23-24,30-32,39-42H2,1-8H3,(H2,93,108)(H,98,118)(H,99,115)(H,100,117)(H,101,119)(H,102,114)(H,103,116)(H,120,121)(H2,97,104,122)/t46-,58+,59-,66+,68-,70+,71+,72-,73+,74-,75+,76+,77+,78-,80+,81+,89-,91-/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-[[6-[(4-hexylphenyl)sulfonylamino]hexylamino]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-[[6-[(4-hexylphenyl)sulfonylamino]hexylamino]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 1862.51 g/mol, XLogP of 4.62, 31 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-[[6-[(4-hexylphenyl)sulfonylamino]hexylamino]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 88985753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).