[(Z,1R)-1-[(1R,12R,13S,14R)-12-[(4R,7S)-4-amino-7-formyl-10-hydroxydecyl]-7-(2-oxoethyl)-14-tetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),3,5,7,9-pentaenyl]-2-[(4S,6R)-2-amino-6-(hydroxymethyl)-1,4,5,6-tetrahydropyrimidin-4-yl]-3-carboxyprop-2-enyl]-(1H-pyrrol-2-yl)azanide

C43H57N6O6- — CID 163027580

About [(Z,1R)-1-[(1R,12R,13S,14R)-12-[(4R,7S)-4-amino-7-formyl-10-hydroxydecyl]-7-(2-oxoethyl)-14-tetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),3,5,7,9-pentaenyl]-2-[(4S,6R)-2-amino-6-(hydroxymethyl)-1,4,5,6-tetrahydropyrimidin-4-yl]-3-carboxyprop-2-enyl]-(1H-pyrrol-2-yl)azanide

[(Z,1R)-1-[(1R,12R,13S,14R)-12-[(4R,7S)-4-amino-7-formyl-10-hydroxydecyl]-7-(2-oxoethyl)-14-tetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),3,5,7,9-pentaenyl]-2-[(4S,6R)-2-amino-6-(hydroxymethyl)-1,4,5,6-tetrahydropyrimidin-4-yl]-3-carboxyprop-2-enyl]-(1H-pyrrol-2-yl)azanide (PubChem CID 163027580) has the molecular formula C43H57N6O6- and a molecular weight of 753.96 g/mol. Its IUPAC name is [(Z,1R)-1-[(1R,12R,13S,14R)-12-[(4R,7S)-4-amino-7-formyl-10-hydroxydecyl]-7-(2-oxoethyl)-14-tetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),3,5,7,9-pentaenyl]-2-[(4S,6R)-2-amino-6-(hydroxymethyl)-1,4,5,6-tetrahydropyrimidin-4-yl]-3-carboxyprop-2-enyl]-(1H-pyrrol-2-yl)azanide.

Molecular Properties

• Compound Name: [(Z,1R)-1-[(1R,12R,13S,14R)-12-[(4R,7S)-4-amino-7-formyl-10-hydroxydecyl]-7-(2-oxoethyl)-14-tetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),3,5,7,9-pentaenyl]-2-[(4S,6R)-2-amino-6-(hydroxymethyl)-1,4,5,6-tetrahydropyrimidin-4-yl]-3-carboxyprop-2-enyl]-(1H-pyrrol-2-yl)azanide
• PubChem CID: 163027580
• Molecular Formula: C43H57N6O6-
• Molecular Weight: 753.96 g/mol
• Exact Mass: 753.43
• IUPAC Name: [(Z,1R)-1-[(1R,12R,13S,14R)-12-[(4R,7S)-4-amino-7-formyl-10-hydroxydecyl]-7-(2-oxoethyl)-14-tetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),3,5,7,9-pentaenyl]-2-[(4S,6R)-2-amino-6-(hydroxymethyl)-1,4,5,6-tetrahydropyrimidin-4-yl]-3-carboxyprop-2-enyl]-(1H-pyrrol-2-yl)azanide
• SMILES: NC1=N[C@H](/C(=C\C(=O)O)[C@H]([N-]c2ccc[nH]2)[C@@H]2CC[C@@H]3C[C@H]2[C@@H](CCC[C@@H](N)CC[C@H](C=O)CCCO)c2cc4cc(CC=O)ccc4cc23)C[C@H](CO)N1
• InChI: InChI=1S/C43H57N6O6/c44-31(12-9-27(24-52)4-3-16-50)5-1-6-33-36-20-29(35-19-28-10-8-26(14-17-51)18-30(28)21-37(33)35)11-13-34(36)42(49-40-7-2-15-46-40)38(23-41(54)55)39-22-32(25-53)47-43(45)48-39/h2,7-8,10,15,17-19,21,23-24,27,29,31-34,36,39,42,46,50,53H,1,3-6,9,11-14,16,20,22,25,44H2,(H,54,55)(H3,45,47,48)/q-1/b38-23+/t27-,29-,31-,32-,33-,34-,36+,39+,42-/m1/s1
• InChIKey: UMGLBTMXNBWENU-NYXNVRDBSA-N
• XLogP: 5.49
• TPSA: 218.22 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	753.96
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

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,1R)-1-[(1R,12R,13S,14R)-12-[(4R,7S)-4-amino-7-formyl-10-hydroxydecyl]-7-(2-oxoethyl)-14-tetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),3,5,7,9-pentaenyl]-2-[(4S,6R)-2-amino-6-(hydroxymethyl)-1,4,5,6-tetrahydropyrimidin-4-yl]-3-carboxyprop-2-enyl]-(1H-pyrrol-2-yl)azanide?

The IUPAC name of [(Z,1R)-1-[(1R,12R,13S,14R)-12-[(4R,7S)-4-amino-7-formyl-10-hydroxydecyl]-7-(2-oxoethyl)-14-tetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),3,5,7,9-pentaenyl]-2-[(4S,6R)-2-amino-6-(hydroxymethyl)-1,4,5,6-tetrahydropyrimidin-4-yl]-3-carboxyprop-2-enyl]-(1H-pyrrol-2-yl)azanide (CID 163027580) is [(Z,1R)-1-[(1R,12R,13S,14R)-12-[(4R,7S)-4-amino-7-formyl-10-hydroxydecyl]-7-(2-oxoethyl)-14-tetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),3,5,7,9-pentaenyl]-2-[(4S,6R)-2-amino-6-(hydroxymethyl)-1,4,5,6-tetrahydropyrimidin-4-yl]-3-carboxyprop-2-enyl]-(1H-pyrrol-2-yl)azanide.

What is the SMILES notation for [(Z,1R)-1-[(1R,12R,13S,14R)-12-[(4R,7S)-4-amino-7-formyl-10-hydroxydecyl]-7-(2-oxoethyl)-14-tetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),3,5,7,9-pentaenyl]-2-[(4S,6R)-2-amino-6-(hydroxymethyl)-1,4,5,6-tetrahydropyrimidin-4-yl]-3-carboxyprop-2-enyl]-(1H-pyrrol-2-yl)azanide?

The canonical SMILES for [(Z,1R)-1-[(1R,12R,13S,14R)-12-[(4R,7S)-4-amino-7-formyl-10-hydroxydecyl]-7-(2-oxoethyl)-14-tetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),3,5,7,9-pentaenyl]-2-[(4S,6R)-2-amino-6-(hydroxymethyl)-1,4,5,6-tetrahydropyrimidin-4-yl]-3-carboxyprop-2-enyl]-(1H-pyrrol-2-yl)azanide is NC1=N[C@H](/C(=C\C(=O)O)[C@H]([N-]c2ccc[nH]2)[C@@H]2CC[C@@H]3C[C@H]2[C@@H](CCC[C@@H](N)CC[C@H](C=O)CCCO)c2cc4cc(CC=O)ccc4cc23)C[C@H](CO)N1.

What is the InChIKey of [(Z,1R)-1-[(1R,12R,13S,14R)-12-[(4R,7S)-4-amino-7-formyl-10-hydroxydecyl]-7-(2-oxoethyl)-14-tetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),3,5,7,9-pentaenyl]-2-[(4S,6R)-2-amino-6-(hydroxymethyl)-1,4,5,6-tetrahydropyrimidin-4-yl]-3-carboxyprop-2-enyl]-(1H-pyrrol-2-yl)azanide?

The InChIKey is UMGLBTMXNBWENU-NYXNVRDBSA-N. The full InChI is InChI=1S/C43H57N6O6/c44-31(12-9-27(24-52)4-3-16-50)5-1-6-33-36-20-29(35-19-28-10-8-26(14-17-51)18-30(28)21-37(33)35)11-13-34(36)42(49-40-7-2-15-46-40)38(23-41(54)55)39-22-32(25-53)47-43(45)48-39/h2,7-8,10,15,17-19,21,23-24,27,29,31-34,36,39,42,46,50,53H,1,3-6,9,11-14,16,20,22,25,44H2,(H,54,55)(H3,45,47,48)/q-1/b38-23+/t27-,29-,31-,32-,33-,34-,36+,39+,42-/m1/s1.

What are the key properties of [(Z,1R)-1-[(1R,12R,13S,14R)-12-[(4R,7S)-4-amino-7-formyl-10-hydroxydecyl]-7-(2-oxoethyl)-14-tetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),3,5,7,9-pentaenyl]-2-[(4S,6R)-2-amino-6-(hydroxymethyl)-1,4,5,6-tetrahydropyrimidin-4-yl]-3-carboxyprop-2-enyl]-(1H-pyrrol-2-yl)azanide?

[(Z,1R)-1-[(1R,12R,13S,14R)-12-[(4R,7S)-4-amino-7-formyl-10-hydroxydecyl]-7-(2-oxoethyl)-14-tetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),3,5,7,9-pentaenyl]-2-[(4S,6R)-2-amino-6-(hydroxymethyl)-1,4,5,6-tetrahydropyrimidin-4-yl]-3-carboxyprop-2-enyl]-(1H-pyrrol-2-yl)azanide has a molecular weight of 753.96 g/mol, XLogP of 5.49, 20 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z,1R)-1-[(1R,12R,13S,14R)-12-[(4R,7S)-4-amino-7-formyl-10-hydroxydecyl]-7-(2-oxoethyl)-14-tetracyclo[11.3.1.02,11.04,9]heptadeca-2(11),3,5,7,9-pentaenyl]-2-[(4S,6R)-2-amino-6-(hydroxymethyl)-1,4,5,6-tetrahydropyrimidin-4-yl]-3-carboxyprop-2-enyl]-(1H-pyrrol-2-yl)azanide is sourced from PubChem (CID 163027580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).