(1S,5R,7S,14S,17S,20S,23R,26S,30S,33S,36S,39S)-17-[(1R)-2-amino-1-hydroxy-2-oxoethyl]-20-(2-amino-2-oxoethyl)-33-benzyl-30-[(1S,2E,4E)-5-(4-bromophenyl)-1-hydroxy-3-methylpenta-2,4-dienyl]-14-[(4-bromophenyl)methyl]-5-hydroxy-39-[(1S)-1-hydroxyethyl]-26,36-bis(hydroxymethyl)-3,9,13,16,19,22,25,28,32,35,38,41-dodecaoxo-44-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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

C75H98Br2N16O28 — CID 163127320

About (1S,5R,7S,14S,17S,20S,23R,26S,30S,33S,36S,39S)-17-[(1R)-2-amino-1-hydroxy-2-oxoethyl]-20-(2-amino-2-oxoethyl)-33-benzyl-30-[(1S,2E,4E)-5-(4-bromophenyl)-1-hydroxy-3-methylpenta-2,4-dienyl]-14-[(4-bromophenyl)methyl]-5-hydroxy-39-[(1S)-1-hydroxyethyl]-26,36-bis(hydroxymethyl)-3,9,13,16,19,22,25,28,32,35,38,41-dodecaoxo-44-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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,5R,7S,14S,17S,20S,23R,26S,30S,33S,36S,39S)-17-[(1R)-2-amino-1-hydroxy-2-oxoethyl]-20-(2-amino-2-oxoethyl)-33-benzyl-30-[(1S,2E,4E)-5-(4-bromophenyl)-1-hydroxy-3-methylpenta-2,4-dienyl]-14-[(4-bromophenyl)methyl]-5-hydroxy-39-[(1S)-1-hydroxyethyl]-26,36-bis(hydroxymethyl)-3,9,13,16,19,22,25,28,32,35,38,41-dodecaoxo-44-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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 163127320) has the molecular formula C75H98Br2N16O28 and a molecular weight of 1831.50 g/mol. Its IUPAC name is (1S,5R,7S,14S,17S,20S,23R,26S,30S,33S,36S,39S)-17-[(1R)-2-amino-1-hydroxy-2-oxoethyl]-20-(2-amino-2-oxoethyl)-33-benzyl-30-[(1S,2E,4E)-5-(4-bromophenyl)-1-hydroxy-3-methylpenta-2,4-dienyl]-14-[(4-bromophenyl)methyl]-5-hydroxy-39-[(1S)-1-hydroxyethyl]-26,36-bis(hydroxymethyl)-3,9,13,16,19,22,25,28,32,35,38,41-dodecaoxo-44-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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,5R,7S,14S,17S,20S,23R,26S,30S,33S,36S,39S)-17-[(1R)-2-amino-1-hydroxy-2-oxoethyl]-20-(2-amino-2-oxoethyl)-33-benzyl-30-[(1S,2E,4E)-5-(4-bromophenyl)-1-hydroxy-3-methylpenta-2,4-dienyl]-14-[(4-bromophenyl)methyl]-5-hydroxy-39-[(1S)-1-hydroxyethyl]-26,36-bis(hydroxymethyl)-3,9,13,16,19,22,25,28,32,35,38,41-dodecaoxo-44-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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: 163127320
• Molecular Formula: C75H98Br2N16O28
• Molecular Weight: 1831.50 g/mol
• Exact Mass: 1828.51
• IUPAC Name: (1S,5R,7S,14S,17S,20S,23R,26S,30S,33S,36S,39S)-17-[(1R)-2-amino-1-hydroxy-2-oxoethyl]-20-(2-amino-2-oxoethyl)-33-benzyl-30-[(1S,2E,4E)-5-(4-bromophenyl)-1-hydroxy-3-methylpenta-2,4-dienyl]-14-[(4-bromophenyl)methyl]-5-hydroxy-39-[(1S)-1-hydroxyethyl]-26,36-bis(hydroxymethyl)-3,9,13,16,19,22,25,28,32,35,38,41-dodecaoxo-44-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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/c1ccc(Br)cc1)=C\[C@H](O)[C@@H]1CC(=O)N[C@@H](CO)C(=O)N[C@@H]2CN3C=C(C[C@H](NC(=O)C[C@H](O)C[C@@H](C(=O)[O-])NC(=O)CCNC(=O)[C@H](Cc4ccc(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+](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C3
• InChI: InChI=1S/C75H98Br2N16O28/c1-34(8-9-36-10-14-39(76)15-11-36)20-52(99)43-27-57(103)83-50(30-94)70(114)88-49-29-92-28-41(93(33-92)121-75-63(107)62(106)60(104)53(32-96)120-75)23-46(67(111)90-58(35(2)97)72(116)89-51(31-95)71(115)85-45(66(110)84-43)21-37-6-4-3-5-7-37)81-56(102)25-42(98)24-48(74(118)119)82-55(101)18-19-80-65(109)44(22-38-12-16-40(77)17-13-38)87-73(117)59(61(105)64(79)108)91-68(112)47(26-54(78)100)86-69(49)113/h3-17,20,28,35,42-53,58-63,75,94-99,104-107H,18-19,21-27,29-33H2,1-2H3,(H2,78,100)(H2,79,108)(H,80,109)(H,81,102)(H,82,101)(H,83,103)(H,84,110)(H,85,115)(H,86,113)(H,87,117)(H,88,114)(H,89,116)(H,90,111)(H,91,112)(H,118,119)/b9-8+,34-20+/t35-,42+,43-,44-,45-,46-,47-,48-,49+,50-,51-,52-,53+,58-,59-,60-,61+,62-,63+,75-/m0/s1
• InChIKey: DUZGNUDHAMNOLV-NUNWQJEXSA-N
• XLogP: -12.63
• TPSA: 703.95 Ų
• H-Bond Donors: 25
• H-Bond Acceptors: 29
• Rotatable Bonds: 19
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1831.50
LogP ≤ 5	-12.63
H-Bond Donors ≤ 5	25
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,5R,7S,14S,17S,20S,23R,26S,30S,33S,36S,39S)-17-[(1R)-2-amino-1-hydroxy-2-oxoethyl]-20-(2-amino-2-oxoethyl)-33-benzyl-30-[(1S,2E,4E)-5-(4-bromophenyl)-1-hydroxy-3-methylpenta-2,4-dienyl]-14-[(4-bromophenyl)methyl]-5-hydroxy-39-[(1S)-1-hydroxyethyl]-26,36-bis(hydroxymethyl)-3,9,13,16,19,22,25,28,32,35,38,41-dodecaoxo-44-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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,5R,7S,14S,17S,20S,23R,26S,30S,33S,36S,39S)-17-[(1R)-2-amino-1-hydroxy-2-oxoethyl]-20-(2-amino-2-oxoethyl)-33-benzyl-30-[(1S,2E,4E)-5-(4-bromophenyl)-1-hydroxy-3-methylpenta-2,4-dienyl]-14-[(4-bromophenyl)methyl]-5-hydroxy-39-[(1S)-1-hydroxyethyl]-26,36-bis(hydroxymethyl)-3,9,13,16,19,22,25,28,32,35,38,41-dodecaoxo-44-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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 163127320) is (1S,5R,7S,14S,17S,20S,23R,26S,30S,33S,36S,39S)-17-[(1R)-2-amino-1-hydroxy-2-oxoethyl]-20-(2-amino-2-oxoethyl)-33-benzyl-30-[(1S,2E,4E)-5-(4-bromophenyl)-1-hydroxy-3-methylpenta-2,4-dienyl]-14-[(4-bromophenyl)methyl]-5-hydroxy-39-[(1S)-1-hydroxyethyl]-26,36-bis(hydroxymethyl)-3,9,13,16,19,22,25,28,32,35,38,41-dodecaoxo-44-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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,5R,7S,14S,17S,20S,23R,26S,30S,33S,36S,39S)-17-[(1R)-2-amino-1-hydroxy-2-oxoethyl]-20-(2-amino-2-oxoethyl)-33-benzyl-30-[(1S,2E,4E)-5-(4-bromophenyl)-1-hydroxy-3-methylpenta-2,4-dienyl]-14-[(4-bromophenyl)methyl]-5-hydroxy-39-[(1S)-1-hydroxyethyl]-26,36-bis(hydroxymethyl)-3,9,13,16,19,22,25,28,32,35,38,41-dodecaoxo-44-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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,5R,7S,14S,17S,20S,23R,26S,30S,33S,36S,39S)-17-[(1R)-2-amino-1-hydroxy-2-oxoethyl]-20-(2-amino-2-oxoethyl)-33-benzyl-30-[(1S,2E,4E)-5-(4-bromophenyl)-1-hydroxy-3-methylpenta-2,4-dienyl]-14-[(4-bromophenyl)methyl]-5-hydroxy-39-[(1S)-1-hydroxyethyl]-26,36-bis(hydroxymethyl)-3,9,13,16,19,22,25,28,32,35,38,41-dodecaoxo-44-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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/c1ccc(Br)cc1)=C\[C@H](O)[C@@H]1CC(=O)N[C@@H](CO)C(=O)N[C@@H]2CN3C=C(C[C@H](NC(=O)C[C@H](O)C[C@@H](C(=O)[O-])NC(=O)CCNC(=O)[C@H](Cc4ccc(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+](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C3.

What is the InChIKey of (1S,5R,7S,14S,17S,20S,23R,26S,30S,33S,36S,39S)-17-[(1R)-2-amino-1-hydroxy-2-oxoethyl]-20-(2-amino-2-oxoethyl)-33-benzyl-30-[(1S,2E,4E)-5-(4-bromophenyl)-1-hydroxy-3-methylpenta-2,4-dienyl]-14-[(4-bromophenyl)methyl]-5-hydroxy-39-[(1S)-1-hydroxyethyl]-26,36-bis(hydroxymethyl)-3,9,13,16,19,22,25,28,32,35,38,41-dodecaoxo-44-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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 DUZGNUDHAMNOLV-NUNWQJEXSA-N. The full InChI is InChI=1S/C75H98Br2N16O28/c1-34(8-9-36-10-14-39(76)15-11-36)20-52(99)43-27-57(103)83-50(30-94)70(114)88-49-29-92-28-41(93(33-92)121-75-63(107)62(106)60(104)53(32-96)120-75)23-46(67(111)90-58(35(2)97)72(116)89-51(31-95)71(115)85-45(66(110)84-43)21-37-6-4-3-5-7-37)81-56(102)25-42(98)24-48(74(118)119)82-55(101)18-19-80-65(109)44(22-38-12-16-40(77)17-13-38)87-73(117)59(61(105)64(79)108)91-68(112)47(26-54(78)100)86-69(49)113/h3-17,20,28,35,42-53,58-63,75,94-99,104-107H,18-19,21-27,29-33H2,1-2H3,(H2,78,100)(H2,79,108)(H,80,109)(H,81,102)(H,82,101)(H,83,103)(H,84,110)(H,85,115)(H,86,113)(H,87,117)(H,88,114)(H,89,116)(H,90,111)(H,91,112)(H,118,119)/b9-8+,34-20+/t35-,42+,43-,44-,45-,46-,47-,48-,49+,50-,51-,52-,53+,58-,59-,60-,61+,62-,63+,75-/m0/s1.

What are the key properties of (1S,5R,7S,14S,17S,20S,23R,26S,30S,33S,36S,39S)-17-[(1R)-2-amino-1-hydroxy-2-oxoethyl]-20-(2-amino-2-oxoethyl)-33-benzyl-30-[(1S,2E,4E)-5-(4-bromophenyl)-1-hydroxy-3-methylpenta-2,4-dienyl]-14-[(4-bromophenyl)methyl]-5-hydroxy-39-[(1S)-1-hydroxyethyl]-26,36-bis(hydroxymethyl)-3,9,13,16,19,22,25,28,32,35,38,41-dodecaoxo-44-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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,5R,7S,14S,17S,20S,23R,26S,30S,33S,36S,39S)-17-[(1R)-2-amino-1-hydroxy-2-oxoethyl]-20-(2-amino-2-oxoethyl)-33-benzyl-30-[(1S,2E,4E)-5-(4-bromophenyl)-1-hydroxy-3-methylpenta-2,4-dienyl]-14-[(4-bromophenyl)methyl]-5-hydroxy-39-[(1S)-1-hydroxyethyl]-26,36-bis(hydroxymethyl)-3,9,13,16,19,22,25,28,32,35,38,41-dodecaoxo-44-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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 1831.50 g/mol, XLogP of -12.63, 19 rotatable bonds, 25 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5R,7S,14S,17S,20S,23R,26S,30S,33S,36S,39S)-17-[(1R)-2-amino-1-hydroxy-2-oxoethyl]-20-(2-amino-2-oxoethyl)-33-benzyl-30-[(1S,2E,4E)-5-(4-bromophenyl)-1-hydroxy-3-methylpenta-2,4-dienyl]-14-[(4-bromophenyl)methyl]-5-hydroxy-39-[(1S)-1-hydroxyethyl]-26,36-bis(hydroxymethyl)-3,9,13,16,19,22,25,28,32,35,38,41-dodecaoxo-44-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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 163127320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).