(1S,7S,10R,14S,17S,20S,23R,26S,30S,33S,36S,39S)-17-[(1R)-2-amino-1-hydroxy-2-oxoethyl]-20-(2-amino-2-oxoethyl)-33-benzyl-14-[(1S)-1-(4-bromophenyl)ethyl]-10-hydroxy-39-[(1S)-1-hydroxyethyl]-26,36-bis(hydroxymethyl)-30-[(1S,2E,4E)-1-hydroxy-3-methyl-5-phenylpenta-2,4-dienyl]-3,9,13,16,19,22,25,28,32,35,38,41-dodecaoxo-44-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,8,12,15,18,21,24,27,31,34,37,40,46-tridecaza-44-azoniatricyclo[21.18.6.143,46]octatetracont-43(48)-ene-7-carboxylate

C76H101BrN16O27 — CID 163103673

About (1S,7S,10R,14S,17S,20S,23R,26S,30S,33S,36S,39S)-17-[(1R)-2-amino-1-hydroxy-2-oxoethyl]-20-(2-amino-2-oxoethyl)-33-benzyl-14-[(1S)-1-(4-bromophenyl)ethyl]-10-hydroxy-39-[(1S)-1-hydroxyethyl]-26,36-bis(hydroxymethyl)-30-[(1S,2E,4E)-1-hydroxy-3-methyl-5-phenylpenta-2,4-dienyl]-3,9,13,16,19,22,25,28,32,35,38,41-dodecaoxo-44-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,8,12,15,18,21,24,27,31,34,37,40,46-tridecaza-44-azoniatricyclo[21.18.6.143,46]octatetracont-43(48)-ene-7-carboxylate

(1S,7S,10R,14S,17S,20S,23R,26S,30S,33S,36S,39S)-17-[(1R)-2-amino-1-hydroxy-2-oxoethyl]-20-(2-amino-2-oxoethyl)-33-benzyl-14-[(1S)-1-(4-bromophenyl)ethyl]-10-hydroxy-39-[(1S)-1-hydroxyethyl]-26,36-bis(hydroxymethyl)-30-[(1S,2E,4E)-1-hydroxy-3-methyl-5-phenylpenta-2,4-dienyl]-3,9,13,16,19,22,25,28,32,35,38,41-dodecaoxo-44-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,8,12,15,18,21,24,27,31,34,37,40,46-tridecaza-44-azoniatricyclo[21.18.6.143,46]octatetracont-43(48)-ene-7-carboxylate (PubChem CID 163103673) has the molecular formula C76H101BrN16O27 and a molecular weight of 1750.63 g/mol. Its IUPAC name is (1S,7S,10R,14S,17S,20S,23R,26S,30S,33S,36S,39S)-17-[(1R)-2-amino-1-hydroxy-2-oxoethyl]-20-(2-amino-2-oxoethyl)-33-benzyl-14-[(1S)-1-(4-bromophenyl)ethyl]-10-hydroxy-39-[(1S)-1-hydroxyethyl]-26,36-bis(hydroxymethyl)-30-[(1S,2E,4E)-1-hydroxy-3-methyl-5-phenylpenta-2,4-dienyl]-3,9,13,16,19,22,25,28,32,35,38,41-dodecaoxo-44-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,8,12,15,18,21,24,27,31,34,37,40,46-tridecaza-44-azoniatricyclo[21.18.6.143,46]octatetracont-43(48)-ene-7-carboxylate.

Molecular Properties

• Compound Name: (1S,7S,10R,14S,17S,20S,23R,26S,30S,33S,36S,39S)-17-[(1R)-2-amino-1-hydroxy-2-oxoethyl]-20-(2-amino-2-oxoethyl)-33-benzyl-14-[(1S)-1-(4-bromophenyl)ethyl]-10-hydroxy-39-[(1S)-1-hydroxyethyl]-26,36-bis(hydroxymethyl)-30-[(1S,2E,4E)-1-hydroxy-3-methyl-5-phenylpenta-2,4-dienyl]-3,9,13,16,19,22,25,28,32,35,38,41-dodecaoxo-44-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,8,12,15,18,21,24,27,31,34,37,40,46-tridecaza-44-azoniatricyclo[21.18.6.143,46]octatetracont-43(48)-ene-7-carboxylate
• PubChem CID: 163103673
• Molecular Formula: C76H101BrN16O27
• Molecular Weight: 1750.63 g/mol
• Exact Mass: 1748.62
• IUPAC Name: (1S,7S,10R,14S,17S,20S,23R,26S,30S,33S,36S,39S)-17-[(1R)-2-amino-1-hydroxy-2-oxoethyl]-20-(2-amino-2-oxoethyl)-33-benzyl-14-[(1S)-1-(4-bromophenyl)ethyl]-10-hydroxy-39-[(1S)-1-hydroxyethyl]-26,36-bis(hydroxymethyl)-30-[(1S,2E,4E)-1-hydroxy-3-methyl-5-phenylpenta-2,4-dienyl]-3,9,13,16,19,22,25,28,32,35,38,41-dodecaoxo-44-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,8,12,15,18,21,24,27,31,34,37,40,46-tridecaza-44-azoniatricyclo[21.18.6.143,46]octatetracont-43(48)-ene-7-carboxylate
• SMILES: CC(/C=C/c1ccccc1)=C\[C@H](O)[C@@H]1CC(=O)N[C@@H](CO)C(=O)N[C@@H]2CN3C=C(C[C@H](NC(=O)CCC[C@@H](C(=O)[O-])NC(=O)[C@H](O)CNC(=O)[C@H]([C@@H](C)c4ccc(Br)cc4)NC(=O)[C@H]([C@@H](O)C(N)=O)NC(=O)[C@H](CC(N)=O)NC2=O)C(=O)N[C@@H]([C@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)[NH+]([C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C3
• InChI: InChI=1S/C76H101BrN16O27/c1-35(17-18-38-11-6-4-7-12-38)23-51(98)44-27-56(102)82-49(31-94)69(112)87-48-30-92-29-42(93(34-92)75-63(106)62(105)60(103)53(33-96)120-75)25-46(66(109)90-58(37(3)97)73(116)88-50(32-95)70(113)85-45(65(108)84-44)24-39-13-8-5-9-14-39)81-55(101)16-10-15-43(76(118)119)83-71(114)52(99)28-80-72(115)57(36(2)40-19-21-41(77)22-20-40)89-74(117)59(61(104)64(79)107)91-67(110)47(26-54(78)100)86-68(48)111/h4-9,11-14,17-23,29,36-37,43-53,57-63,75,94-99,103-106H,10,15-16,24-28,30-34H2,1-3H3,(H2,78,100)(H2,79,107)(H,80,115)(H,81,101)(H,82,102)(H,83,114)(H,84,108)(H,85,113)(H,86,111)(H,87,112)(H,88,116)(H,89,117)(H,90,109)(H,91,110)(H,118,119)/b18-17+,35-23+/t36-,37-,43-,44-,45-,46-,47-,48+,49-,50-,51-,52+,53+,57-,58-,59-,60-,61+,62-,63+,75+/m0/s1
• InChIKey: CJQIIGYPZHBSJE-OYJWPUFYSA-N
• XLogP: -12.76
• TPSA: 694.72 Ų
• H-Bond Donors: 25
• H-Bond Acceptors: 28
• Rotatable Bonds: 18
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1750.63
LogP ≤ 5	-12.76
H-Bond Donors ≤ 5	25
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,7S,10R,14S,17S,20S,23R,26S,30S,33S,36S,39S)-17-[(1R)-2-amino-1-hydroxy-2-oxoethyl]-20-(2-amino-2-oxoethyl)-33-benzyl-14-[(1S)-1-(4-bromophenyl)ethyl]-10-hydroxy-39-[(1S)-1-hydroxyethyl]-26,36-bis(hydroxymethyl)-30-[(1S,2E,4E)-1-hydroxy-3-methyl-5-phenylpenta-2,4-dienyl]-3,9,13,16,19,22,25,28,32,35,38,41-dodecaoxo-44-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,8,12,15,18,21,24,27,31,34,37,40,46-tridecaza-44-azoniatricyclo[21.18.6.143,46]octatetracont-43(48)-ene-7-carboxylate?

The IUPAC name of (1S,7S,10R,14S,17S,20S,23R,26S,30S,33S,36S,39S)-17-[(1R)-2-amino-1-hydroxy-2-oxoethyl]-20-(2-amino-2-oxoethyl)-33-benzyl-14-[(1S)-1-(4-bromophenyl)ethyl]-10-hydroxy-39-[(1S)-1-hydroxyethyl]-26,36-bis(hydroxymethyl)-30-[(1S,2E,4E)-1-hydroxy-3-methyl-5-phenylpenta-2,4-dienyl]-3,9,13,16,19,22,25,28,32,35,38,41-dodecaoxo-44-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,8,12,15,18,21,24,27,31,34,37,40,46-tridecaza-44-azoniatricyclo[21.18.6.143,46]octatetracont-43(48)-ene-7-carboxylate (CID 163103673) is (1S,7S,10R,14S,17S,20S,23R,26S,30S,33S,36S,39S)-17-[(1R)-2-amino-1-hydroxy-2-oxoethyl]-20-(2-amino-2-oxoethyl)-33-benzyl-14-[(1S)-1-(4-bromophenyl)ethyl]-10-hydroxy-39-[(1S)-1-hydroxyethyl]-26,36-bis(hydroxymethyl)-30-[(1S,2E,4E)-1-hydroxy-3-methyl-5-phenylpenta-2,4-dienyl]-3,9,13,16,19,22,25,28,32,35,38,41-dodecaoxo-44-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,8,12,15,18,21,24,27,31,34,37,40,46-tridecaza-44-azoniatricyclo[21.18.6.143,46]octatetracont-43(48)-ene-7-carboxylate.

What is the SMILES notation for (1S,7S,10R,14S,17S,20S,23R,26S,30S,33S,36S,39S)-17-[(1R)-2-amino-1-hydroxy-2-oxoethyl]-20-(2-amino-2-oxoethyl)-33-benzyl-14-[(1S)-1-(4-bromophenyl)ethyl]-10-hydroxy-39-[(1S)-1-hydroxyethyl]-26,36-bis(hydroxymethyl)-30-[(1S,2E,4E)-1-hydroxy-3-methyl-5-phenylpenta-2,4-dienyl]-3,9,13,16,19,22,25,28,32,35,38,41-dodecaoxo-44-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,8,12,15,18,21,24,27,31,34,37,40,46-tridecaza-44-azoniatricyclo[21.18.6.143,46]octatetracont-43(48)-ene-7-carboxylate?

The canonical SMILES for (1S,7S,10R,14S,17S,20S,23R,26S,30S,33S,36S,39S)-17-[(1R)-2-amino-1-hydroxy-2-oxoethyl]-20-(2-amino-2-oxoethyl)-33-benzyl-14-[(1S)-1-(4-bromophenyl)ethyl]-10-hydroxy-39-[(1S)-1-hydroxyethyl]-26,36-bis(hydroxymethyl)-30-[(1S,2E,4E)-1-hydroxy-3-methyl-5-phenylpenta-2,4-dienyl]-3,9,13,16,19,22,25,28,32,35,38,41-dodecaoxo-44-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,8,12,15,18,21,24,27,31,34,37,40,46-tridecaza-44-azoniatricyclo[21.18.6.143,46]octatetracont-43(48)-ene-7-carboxylate is CC(/C=C/c1ccccc1)=C\[C@H](O)[C@@H]1CC(=O)N[C@@H](CO)C(=O)N[C@@H]2CN3C=C(C[C@H](NC(=O)CCC[C@@H](C(=O)[O-])NC(=O)[C@H](O)CNC(=O)[C@H]([C@@H](C)c4ccc(Br)cc4)NC(=O)[C@H]([C@@H](O)C(N)=O)NC(=O)[C@H](CC(N)=O)NC2=O)C(=O)N[C@@H]([C@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)[NH+]([C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C3.

What is the InChIKey of (1S,7S,10R,14S,17S,20S,23R,26S,30S,33S,36S,39S)-17-[(1R)-2-amino-1-hydroxy-2-oxoethyl]-20-(2-amino-2-oxoethyl)-33-benzyl-14-[(1S)-1-(4-bromophenyl)ethyl]-10-hydroxy-39-[(1S)-1-hydroxyethyl]-26,36-bis(hydroxymethyl)-30-[(1S,2E,4E)-1-hydroxy-3-methyl-5-phenylpenta-2,4-dienyl]-3,9,13,16,19,22,25,28,32,35,38,41-dodecaoxo-44-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,8,12,15,18,21,24,27,31,34,37,40,46-tridecaza-44-azoniatricyclo[21.18.6.143,46]octatetracont-43(48)-ene-7-carboxylate?

The InChIKey is CJQIIGYPZHBSJE-OYJWPUFYSA-N. The full InChI is InChI=1S/C76H101BrN16O27/c1-35(17-18-38-11-6-4-7-12-38)23-51(98)44-27-56(102)82-49(31-94)69(112)87-48-30-92-29-42(93(34-92)75-63(106)62(105)60(103)53(33-96)120-75)25-46(66(109)90-58(37(3)97)73(116)88-50(32-95)70(113)85-45(65(108)84-44)24-39-13-8-5-9-14-39)81-55(101)16-10-15-43(76(118)119)83-71(114)52(99)28-80-72(115)57(36(2)40-19-21-41(77)22-20-40)89-74(117)59(61(104)64(79)107)91-67(110)47(26-54(78)100)86-68(48)111/h4-9,11-14,17-23,29,36-37,43-53,57-63,75,94-99,103-106H,10,15-16,24-28,30-34H2,1-3H3,(H2,78,100)(H2,79,107)(H,80,115)(H,81,101)(H,82,102)(H,83,114)(H,84,108)(H,85,113)(H,86,111)(H,87,112)(H,88,116)(H,89,117)(H,90,109)(H,91,110)(H,118,119)/b18-17+,35-23+/t36-,37-,43-,44-,45-,46-,47-,48+,49-,50-,51-,52+,53+,57-,58-,59-,60-,61+,62-,63+,75+/m0/s1.

What are the key properties of (1S,7S,10R,14S,17S,20S,23R,26S,30S,33S,36S,39S)-17-[(1R)-2-amino-1-hydroxy-2-oxoethyl]-20-(2-amino-2-oxoethyl)-33-benzyl-14-[(1S)-1-(4-bromophenyl)ethyl]-10-hydroxy-39-[(1S)-1-hydroxyethyl]-26,36-bis(hydroxymethyl)-30-[(1S,2E,4E)-1-hydroxy-3-methyl-5-phenylpenta-2,4-dienyl]-3,9,13,16,19,22,25,28,32,35,38,41-dodecaoxo-44-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,8,12,15,18,21,24,27,31,34,37,40,46-tridecaza-44-azoniatricyclo[21.18.6.143,46]octatetracont-43(48)-ene-7-carboxylate?

(1S,7S,10R,14S,17S,20S,23R,26S,30S,33S,36S,39S)-17-[(1R)-2-amino-1-hydroxy-2-oxoethyl]-20-(2-amino-2-oxoethyl)-33-benzyl-14-[(1S)-1-(4-bromophenyl)ethyl]-10-hydroxy-39-[(1S)-1-hydroxyethyl]-26,36-bis(hydroxymethyl)-30-[(1S,2E,4E)-1-hydroxy-3-methyl-5-phenylpenta-2,4-dienyl]-3,9,13,16,19,22,25,28,32,35,38,41-dodecaoxo-44-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,8,12,15,18,21,24,27,31,34,37,40,46-tridecaza-44-azoniatricyclo[21.18.6.143,46]octatetracont-43(48)-ene-7-carboxylate has a molecular weight of 1750.63 g/mol, XLogP of -12.76, 18 rotatable bonds, 25 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,7S,10R,14S,17S,20S,23R,26S,30S,33S,36S,39S)-17-[(1R)-2-amino-1-hydroxy-2-oxoethyl]-20-(2-amino-2-oxoethyl)-33-benzyl-14-[(1S)-1-(4-bromophenyl)ethyl]-10-hydroxy-39-[(1S)-1-hydroxyethyl]-26,36-bis(hydroxymethyl)-30-[(1S,2E,4E)-1-hydroxy-3-methyl-5-phenylpenta-2,4-dienyl]-3,9,13,16,19,22,25,28,32,35,38,41-dodecaoxo-44-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,8,12,15,18,21,24,27,31,34,37,40,46-tridecaza-44-azoniatricyclo[21.18.6.143,46]octatetracont-43(48)-ene-7-carboxylate is sourced from PubChem (CID 163103673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).