[(Z,2R)-1-[(1R,2R)-1-[(4R,7S)-4-amino-7-formyl-10-hydroxydecyl]-7-(2-oxoethyl)-1,2,3,4-tetrahydroanthracen-2-yl]-3-[(4S,6R)-2-amino-6-[(1S,2R)-1,2,3-trihydroxypropyl]-1,4,5,6-tetrahydropyrimidin-4-yl]-4-carboxybut-3-en-2-yl]-(1H-pyrrol-2-yl)azanide

C43H59N6O8- — CID 162794421

About [(Z,2R)-1-[(1R,2R)-1-[(4R,7S)-4-amino-7-formyl-10-hydroxydecyl]-7-(2-oxoethyl)-1,2,3,4-tetrahydroanthracen-2-yl]-3-[(4S,6R)-2-amino-6-[(1S,2R)-1,2,3-trihydroxypropyl]-1,4,5,6-tetrahydropyrimidin-4-yl]-4-carboxybut-3-en-2-yl]-(1H-pyrrol-2-yl)azanide

[(Z,2R)-1-[(1R,2R)-1-[(4R,7S)-4-amino-7-formyl-10-hydroxydecyl]-7-(2-oxoethyl)-1,2,3,4-tetrahydroanthracen-2-yl]-3-[(4S,6R)-2-amino-6-[(1S,2R)-1,2,3-trihydroxypropyl]-1,4,5,6-tetrahydropyrimidin-4-yl]-4-carboxybut-3-en-2-yl]-(1H-pyrrol-2-yl)azanide (PubChem CID 162794421) has the molecular formula C43H59N6O8- and a molecular weight of 787.98 g/mol. Its IUPAC name is [(Z,2R)-1-[(1R,2R)-1-[(4R,7S)-4-amino-7-formyl-10-hydroxydecyl]-7-(2-oxoethyl)-1,2,3,4-tetrahydroanthracen-2-yl]-3-[(4S,6R)-2-amino-6-[(1S,2R)-1,2,3-trihydroxypropyl]-1,4,5,6-tetrahydropyrimidin-4-yl]-4-carboxybut-3-en-2-yl]-(1H-pyrrol-2-yl)azanide.

Molecular Properties

• Compound Name: [(Z,2R)-1-[(1R,2R)-1-[(4R,7S)-4-amino-7-formyl-10-hydroxydecyl]-7-(2-oxoethyl)-1,2,3,4-tetrahydroanthracen-2-yl]-3-[(4S,6R)-2-amino-6-[(1S,2R)-1,2,3-trihydroxypropyl]-1,4,5,6-tetrahydropyrimidin-4-yl]-4-carboxybut-3-en-2-yl]-(1H-pyrrol-2-yl)azanide
• PubChem CID: 162794421
• Molecular Formula: C43H59N6O8-
• Molecular Weight: 787.98 g/mol
• Exact Mass: 787.44
• IUPAC Name: [(Z,2R)-1-[(1R,2R)-1-[(4R,7S)-4-amino-7-formyl-10-hydroxydecyl]-7-(2-oxoethyl)-1,2,3,4-tetrahydroanthracen-2-yl]-3-[(4S,6R)-2-amino-6-[(1S,2R)-1,2,3-trihydroxypropyl]-1,4,5,6-tetrahydropyrimidin-4-yl]-4-carboxybut-3-en-2-yl]-(1H-pyrrol-2-yl)azanide
• SMILES: NC1=N[C@H](/C(=C\C(=O)O)[C@@H](C[C@H]2CCc3cc4ccc(CC=O)cc4cc3[C@@H]2CCC[C@@H](N)CC[C@H](C=O)CCCO)[N-]c2ccc[nH]2)C[C@H]([C@H](O)[C@H](O)CO)N1
• InChI: InChI=1S/C43H59N6O8/c44-32(13-9-27(24-52)4-3-16-50)5-1-6-33-30(12-11-29-19-28-10-8-26(14-17-51)18-31(28)20-34(29)33)21-36(47-40-7-2-15-46-40)35(22-41(55)56)37-23-38(49-43(45)48-37)42(57)39(54)25-53/h2,7-8,10,15,17-20,22,24,27,30,32-33,36-39,42,46,50,53-54,57H,1,3-6,9,11-14,16,21,23,25,44H2,(H,55,56)(H3,45,48,49)/q-1/b35-22-/t27-,30-,32-,33-,36-,37+,38-,39-,42+/m1/s1
• InChIKey: ZLPCJDZTAUQDJK-QRUUZSOPSA-N
• XLogP: 3.66
• TPSA: 258.68 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	787.98
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(Z,2R)-1-[(1R,2R)-1-[(4R,7S)-4-amino-7-formyl-10-hydroxydecyl]-7-(2-oxoethyl)-1,2,3,4-tetrahydroanthracen-2-yl]-3-[(4S,6R)-2-amino-6-[(1S,2R)-1,2,3-trihydroxypropyl]-1,4,5,6-tetrahydropyrimidin-4-yl]-4-carboxybut-3-en-2-yl]-(1H-pyrrol-2-yl)azanide?

The IUPAC name of [(Z,2R)-1-[(1R,2R)-1-[(4R,7S)-4-amino-7-formyl-10-hydroxydecyl]-7-(2-oxoethyl)-1,2,3,4-tetrahydroanthracen-2-yl]-3-[(4S,6R)-2-amino-6-[(1S,2R)-1,2,3-trihydroxypropyl]-1,4,5,6-tetrahydropyrimidin-4-yl]-4-carboxybut-3-en-2-yl]-(1H-pyrrol-2-yl)azanide (CID 162794421) is [(Z,2R)-1-[(1R,2R)-1-[(4R,7S)-4-amino-7-formyl-10-hydroxydecyl]-7-(2-oxoethyl)-1,2,3,4-tetrahydroanthracen-2-yl]-3-[(4S,6R)-2-amino-6-[(1S,2R)-1,2,3-trihydroxypropyl]-1,4,5,6-tetrahydropyrimidin-4-yl]-4-carboxybut-3-en-2-yl]-(1H-pyrrol-2-yl)azanide.

What is the SMILES notation for [(Z,2R)-1-[(1R,2R)-1-[(4R,7S)-4-amino-7-formyl-10-hydroxydecyl]-7-(2-oxoethyl)-1,2,3,4-tetrahydroanthracen-2-yl]-3-[(4S,6R)-2-amino-6-[(1S,2R)-1,2,3-trihydroxypropyl]-1,4,5,6-tetrahydropyrimidin-4-yl]-4-carboxybut-3-en-2-yl]-(1H-pyrrol-2-yl)azanide?

The canonical SMILES for [(Z,2R)-1-[(1R,2R)-1-[(4R,7S)-4-amino-7-formyl-10-hydroxydecyl]-7-(2-oxoethyl)-1,2,3,4-tetrahydroanthracen-2-yl]-3-[(4S,6R)-2-amino-6-[(1S,2R)-1,2,3-trihydroxypropyl]-1,4,5,6-tetrahydropyrimidin-4-yl]-4-carboxybut-3-en-2-yl]-(1H-pyrrol-2-yl)azanide is NC1=N[C@H](/C(=C\C(=O)O)[C@@H](C[C@H]2CCc3cc4ccc(CC=O)cc4cc3[C@@H]2CCC[C@@H](N)CC[C@H](C=O)CCCO)[N-]c2ccc[nH]2)C[C@H]([C@H](O)[C@H](O)CO)N1.

What is the InChIKey of [(Z,2R)-1-[(1R,2R)-1-[(4R,7S)-4-amino-7-formyl-10-hydroxydecyl]-7-(2-oxoethyl)-1,2,3,4-tetrahydroanthracen-2-yl]-3-[(4S,6R)-2-amino-6-[(1S,2R)-1,2,3-trihydroxypropyl]-1,4,5,6-tetrahydropyrimidin-4-yl]-4-carboxybut-3-en-2-yl]-(1H-pyrrol-2-yl)azanide?

The InChIKey is ZLPCJDZTAUQDJK-QRUUZSOPSA-N. The full InChI is InChI=1S/C43H59N6O8/c44-32(13-9-27(24-52)4-3-16-50)5-1-6-33-30(12-11-29-19-28-10-8-26(14-17-51)18-31(28)20-34(29)33)21-36(47-40-7-2-15-46-40)35(22-41(55)56)37-23-38(49-43(45)48-37)42(57)39(54)25-53/h2,7-8,10,15,17-20,22,24,27,30,32-33,36-39,42,46,50,53-54,57H,1,3-6,9,11-14,16,21,23,25,44H2,(H,55,56)(H3,45,48,49)/q-1/b35-22-/t27-,30-,32-,33-,36-,37+,38-,39-,42+/m1/s1.

What are the key properties of [(Z,2R)-1-[(1R,2R)-1-[(4R,7S)-4-amino-7-formyl-10-hydroxydecyl]-7-(2-oxoethyl)-1,2,3,4-tetrahydroanthracen-2-yl]-3-[(4S,6R)-2-amino-6-[(1S,2R)-1,2,3-trihydroxypropyl]-1,4,5,6-tetrahydropyrimidin-4-yl]-4-carboxybut-3-en-2-yl]-(1H-pyrrol-2-yl)azanide?

[(Z,2R)-1-[(1R,2R)-1-[(4R,7S)-4-amino-7-formyl-10-hydroxydecyl]-7-(2-oxoethyl)-1,2,3,4-tetrahydroanthracen-2-yl]-3-[(4S,6R)-2-amino-6-[(1S,2R)-1,2,3-trihydroxypropyl]-1,4,5,6-tetrahydropyrimidin-4-yl]-4-carboxybut-3-en-2-yl]-(1H-pyrrol-2-yl)azanide has a molecular weight of 787.98 g/mol, XLogP of 3.66, 23 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z,2R)-1-[(1R,2R)-1-[(4R,7S)-4-amino-7-formyl-10-hydroxydecyl]-7-(2-oxoethyl)-1,2,3,4-tetrahydroanthracen-2-yl]-3-[(4S,6R)-2-amino-6-[(1S,2R)-1,2,3-trihydroxypropyl]-1,4,5,6-tetrahydropyrimidin-4-yl]-4-carboxybut-3-en-2-yl]-(1H-pyrrol-2-yl)azanide is sourced from PubChem (CID 162794421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).