(1S,5R,7S,10S,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]-5,10-dihydroxy-39-[(1S)-1-hydroxyethyl]-26,36-bis(hydroxymethyl)-30-[(1S,2E,4E)-1-hydroxy-3-methyl-5-phenylpenta-2,4-dienyl]-44-[(1R)-1-[(2R)-1-hydroxy-3-oxopropan-2-yl]oxy-2-oxoethyl]-3,9,13,16,19,22,25,28,32,35,38,41-dodecaoxo-2,8,12,15,18,21,24,27,31,34,37,40,46-tridecaza-44-azoniatricyclo[21.18.6.143,46]octatetraconta-43(48),44-diene-7-carboxylate

C75H95BrN16O27 — CID 45382316

About (1S,5R,7S,10S,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]-5,10-dihydroxy-39-[(1S)-1-hydroxyethyl]-26,36-bis(hydroxymethyl)-30-[(1S,2E,4E)-1-hydroxy-3-methyl-5-phenylpenta-2,4-dienyl]-44-[(1R)-1-[(2R)-1-hydroxy-3-oxopropan-2-yl]oxy-2-oxoethyl]-3,9,13,16,19,22,25,28,32,35,38,41-dodecaoxo-2,8,12,15,18,21,24,27,31,34,37,40,46-tridecaza-44-azoniatricyclo[21.18.6.143,46]octatetraconta-43(48),44-diene-7-carboxylate

(1S,5R,7S,10S,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]-5,10-dihydroxy-39-[(1S)-1-hydroxyethyl]-26,36-bis(hydroxymethyl)-30-[(1S,2E,4E)-1-hydroxy-3-methyl-5-phenylpenta-2,4-dienyl]-44-[(1R)-1-[(2R)-1-hydroxy-3-oxopropan-2-yl]oxy-2-oxoethyl]-3,9,13,16,19,22,25,28,32,35,38,41-dodecaoxo-2,8,12,15,18,21,24,27,31,34,37,40,46-tridecaza-44-azoniatricyclo[21.18.6.143,46]octatetraconta-43(48),44-diene-7-carboxylate (PubChem CID 45382316) has the molecular formula C75H95BrN16O27 and a molecular weight of 1732.57 g/mol. Its IUPAC name is (1S,5R,7S,10S,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]-5,10-dihydroxy-39-[(1S)-1-hydroxyethyl]-26,36-bis(hydroxymethyl)-30-[(1S,2E,4E)-1-hydroxy-3-methyl-5-phenylpenta-2,4-dienyl]-44-[(1R)-1-[(2R)-1-hydroxy-3-oxopropan-2-yl]oxy-2-oxoethyl]-3,9,13,16,19,22,25,28,32,35,38,41-dodecaoxo-2,8,12,15,18,21,24,27,31,34,37,40,46-tridecaza-44-azoniatricyclo[21.18.6.143,46]octatetraconta-43(48),44-diene-7-carboxylate.

Molecular Properties

• Compound Name: (1S,5R,7S,10S,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]-5,10-dihydroxy-39-[(1S)-1-hydroxyethyl]-26,36-bis(hydroxymethyl)-30-[(1S,2E,4E)-1-hydroxy-3-methyl-5-phenylpenta-2,4-dienyl]-44-[(1R)-1-[(2R)-1-hydroxy-3-oxopropan-2-yl]oxy-2-oxoethyl]-3,9,13,16,19,22,25,28,32,35,38,41-dodecaoxo-2,8,12,15,18,21,24,27,31,34,37,40,46-tridecaza-44-azoniatricyclo[21.18.6.143,46]octatetraconta-43(48),44-diene-7-carboxylate
• PubChem CID: 45382316
• Molecular Formula: C75H95BrN16O27
• Molecular Weight: 1732.57 g/mol
• Exact Mass: 1730.57
• IUPAC Name: (1S,5R,7S,10S,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]-5,10-dihydroxy-39-[(1S)-1-hydroxyethyl]-26,36-bis(hydroxymethyl)-30-[(1S,2E,4E)-1-hydroxy-3-methyl-5-phenylpenta-2,4-dienyl]-44-[(1R)-1-[(2R)-1-hydroxy-3-oxopropan-2-yl]oxy-2-oxoethyl]-3,9,13,16,19,22,25,28,32,35,38,41-dodecaoxo-2,8,12,15,18,21,24,27,31,34,37,40,46-tridecaza-44-azoniatricyclo[21.18.6.143,46]octatetraconta-43(48),44-diene-7-carboxylate
• SMILES: CC(/C=C/c1ccccc1)=C\[C@H](O)[C@@H]1CC(=O)N[C@@H](CO)C(=O)N[C@@H]2Cn3cc([n+]([C@@H](C=O)O[C@@H](C=O)CO)c3)C[C@H](NC(=O)C[C@H](O)C[C@@H](C(=O)[O-])NC(=O)[C@@H](O)CNC(=O)[C@H]([C@@H](C)c3ccc(Br)cc3)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
• InChI: InChI=1S/C75H95BrN16O27/c1-36(14-15-39-10-6-4-7-11-39)20-54(100)46-26-58(104)81-52(32-95)69(111)86-51-29-91-28-43(92(35-91)59(34-97)119-45(30-93)31-94)22-48(66(108)89-61(38(3)98)73(115)87-53(33-96)70(112)83-47(65(107)82-46)21-40-12-8-5-9-13-40)80-57(103)24-44(99)23-50(75(117)118)85-71(113)55(101)27-79-72(114)60(37(2)41-16-18-42(76)19-17-41)88-74(116)62(63(105)64(78)106)90-67(109)49(25-56(77)102)84-68(51)110/h4-20,28,30,34-35,37-38,44-55,59-63,94-96,98-101,105H,21-27,29,31-33H2,1-3H3,(H16-,77,78,79,80,81,82,83,84,85,86,87,88,89,90,102,103,104,106,107,108,109,110,111,112,113,114,115,116,117,118)/b15-14+,36-20+/t37-,38-,44+,45-,46-,47-,48-,49-,50-,51+,52-,53-,54-,55-,59+,60-,61-,62-,63+/m0/s1
• InChIKey: VXZQGCCCVJWFGL-OROGUHAOSA-N
• XLogP: -11.37
• TPSA: 689.53 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 28
• Rotatable Bonds: 22
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1732.57
LogP ≤ 5	-11.37
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,5R,7S,10S,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]-5,10-dihydroxy-39-[(1S)-1-hydroxyethyl]-26,36-bis(hydroxymethyl)-30-[(1S,2E,4E)-1-hydroxy-3-methyl-5-phenylpenta-2,4-dienyl]-44-[(1R)-1-[(2R)-1-hydroxy-3-oxopropan-2-yl]oxy-2-oxoethyl]-3,9,13,16,19,22,25,28,32,35,38,41-dodecaoxo-2,8,12,15,18,21,24,27,31,34,37,40,46-tridecaza-44-azoniatricyclo[21.18.6.143,46]octatetraconta-43(48),44-diene-7-carboxylate?

The IUPAC name of (1S,5R,7S,10S,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]-5,10-dihydroxy-39-[(1S)-1-hydroxyethyl]-26,36-bis(hydroxymethyl)-30-[(1S,2E,4E)-1-hydroxy-3-methyl-5-phenylpenta-2,4-dienyl]-44-[(1R)-1-[(2R)-1-hydroxy-3-oxopropan-2-yl]oxy-2-oxoethyl]-3,9,13,16,19,22,25,28,32,35,38,41-dodecaoxo-2,8,12,15,18,21,24,27,31,34,37,40,46-tridecaza-44-azoniatricyclo[21.18.6.143,46]octatetraconta-43(48),44-diene-7-carboxylate (CID 45382316) is (1S,5R,7S,10S,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]-5,10-dihydroxy-39-[(1S)-1-hydroxyethyl]-26,36-bis(hydroxymethyl)-30-[(1S,2E,4E)-1-hydroxy-3-methyl-5-phenylpenta-2,4-dienyl]-44-[(1R)-1-[(2R)-1-hydroxy-3-oxopropan-2-yl]oxy-2-oxoethyl]-3,9,13,16,19,22,25,28,32,35,38,41-dodecaoxo-2,8,12,15,18,21,24,27,31,34,37,40,46-tridecaza-44-azoniatricyclo[21.18.6.143,46]octatetraconta-43(48),44-diene-7-carboxylate.

What is the SMILES notation for (1S,5R,7S,10S,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]-5,10-dihydroxy-39-[(1S)-1-hydroxyethyl]-26,36-bis(hydroxymethyl)-30-[(1S,2E,4E)-1-hydroxy-3-methyl-5-phenylpenta-2,4-dienyl]-44-[(1R)-1-[(2R)-1-hydroxy-3-oxopropan-2-yl]oxy-2-oxoethyl]-3,9,13,16,19,22,25,28,32,35,38,41-dodecaoxo-2,8,12,15,18,21,24,27,31,34,37,40,46-tridecaza-44-azoniatricyclo[21.18.6.143,46]octatetraconta-43(48),44-diene-7-carboxylate?

The canonical SMILES for (1S,5R,7S,10S,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]-5,10-dihydroxy-39-[(1S)-1-hydroxyethyl]-26,36-bis(hydroxymethyl)-30-[(1S,2E,4E)-1-hydroxy-3-methyl-5-phenylpenta-2,4-dienyl]-44-[(1R)-1-[(2R)-1-hydroxy-3-oxopropan-2-yl]oxy-2-oxoethyl]-3,9,13,16,19,22,25,28,32,35,38,41-dodecaoxo-2,8,12,15,18,21,24,27,31,34,37,40,46-tridecaza-44-azoniatricyclo[21.18.6.143,46]octatetraconta-43(48),44-diene-7-carboxylate is CC(/C=C/c1ccccc1)=C\[C@H](O)[C@@H]1CC(=O)N[C@@H](CO)C(=O)N[C@@H]2Cn3cc([n+]([C@@H](C=O)O[C@@H](C=O)CO)c3)C[C@H](NC(=O)C[C@H](O)C[C@@H](C(=O)[O-])NC(=O)[C@@H](O)CNC(=O)[C@H]([C@@H](C)c3ccc(Br)cc3)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.

What is the InChIKey of (1S,5R,7S,10S,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]-5,10-dihydroxy-39-[(1S)-1-hydroxyethyl]-26,36-bis(hydroxymethyl)-30-[(1S,2E,4E)-1-hydroxy-3-methyl-5-phenylpenta-2,4-dienyl]-44-[(1R)-1-[(2R)-1-hydroxy-3-oxopropan-2-yl]oxy-2-oxoethyl]-3,9,13,16,19,22,25,28,32,35,38,41-dodecaoxo-2,8,12,15,18,21,24,27,31,34,37,40,46-tridecaza-44-azoniatricyclo[21.18.6.143,46]octatetraconta-43(48),44-diene-7-carboxylate?

The InChIKey is VXZQGCCCVJWFGL-OROGUHAOSA-N. The full InChI is InChI=1S/C75H95BrN16O27/c1-36(14-15-39-10-6-4-7-11-39)20-54(100)46-26-58(104)81-52(32-95)69(111)86-51-29-91-28-43(92(35-91)59(34-97)119-45(30-93)31-94)22-48(66(108)89-61(38(3)98)73(115)87-53(33-96)70(112)83-47(65(107)82-46)21-40-12-8-5-9-13-40)80-57(103)24-44(99)23-50(75(117)118)85-71(113)55(101)27-79-72(114)60(37(2)41-16-18-42(76)19-17-41)88-74(116)62(63(105)64(78)106)90-67(109)49(25-56(77)102)84-68(51)110/h4-20,28,30,34-35,37-38,44-55,59-63,94-96,98-101,105H,21-27,29,31-33H2,1-3H3,(H16-,77,78,79,80,81,82,83,84,85,86,87,88,89,90,102,103,104,106,107,108,109,110,111,112,113,114,115,116,117,118)/b15-14+,36-20+/t37-,38-,44+,45-,46-,47-,48-,49-,50-,51+,52-,53-,54-,55-,59+,60-,61-,62-,63+/m0/s1.

What are the key properties of (1S,5R,7S,10S,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]-5,10-dihydroxy-39-[(1S)-1-hydroxyethyl]-26,36-bis(hydroxymethyl)-30-[(1S,2E,4E)-1-hydroxy-3-methyl-5-phenylpenta-2,4-dienyl]-44-[(1R)-1-[(2R)-1-hydroxy-3-oxopropan-2-yl]oxy-2-oxoethyl]-3,9,13,16,19,22,25,28,32,35,38,41-dodecaoxo-2,8,12,15,18,21,24,27,31,34,37,40,46-tridecaza-44-azoniatricyclo[21.18.6.143,46]octatetraconta-43(48),44-diene-7-carboxylate?

(1S,5R,7S,10S,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]-5,10-dihydroxy-39-[(1S)-1-hydroxyethyl]-26,36-bis(hydroxymethyl)-30-[(1S,2E,4E)-1-hydroxy-3-methyl-5-phenylpenta-2,4-dienyl]-44-[(1R)-1-[(2R)-1-hydroxy-3-oxopropan-2-yl]oxy-2-oxoethyl]-3,9,13,16,19,22,25,28,32,35,38,41-dodecaoxo-2,8,12,15,18,21,24,27,31,34,37,40,46-tridecaza-44-azoniatricyclo[21.18.6.143,46]octatetraconta-43(48),44-diene-7-carboxylate has a molecular weight of 1732.57 g/mol, XLogP of -11.37, 22 rotatable bonds, 22 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5R,7S,10S,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]-5,10-dihydroxy-39-[(1S)-1-hydroxyethyl]-26,36-bis(hydroxymethyl)-30-[(1S,2E,4E)-1-hydroxy-3-methyl-5-phenylpenta-2,4-dienyl]-44-[(1R)-1-[(2R)-1-hydroxy-3-oxopropan-2-yl]oxy-2-oxoethyl]-3,9,13,16,19,22,25,28,32,35,38,41-dodecaoxo-2,8,12,15,18,21,24,27,31,34,37,40,46-tridecaza-44-azoniatricyclo[21.18.6.143,46]octatetraconta-43(48),44-diene-7-carboxylate is sourced from PubChem (CID 45382316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).