(E)-3-[(4S,6R)-2-amino-6-(hydroxymethyl)-1,4,5,6-tetrahydropyrimidin-4-yl]-3-[(1S,2R,13R,14S,17S,18S,19S,20R)-14-[(6S)-6-formyl-9-hydroxynonyl]-8-(2-oxoethyl)-20-(1H-pyrrol-2-ylamino)-20-hexacyclo[17.3.1.02,17.03,12.05,10.013,18]tricosa-3(12),4,6,8,10,15,21-heptaenyl]prop-2-enoic acid

C47H57N5O6 — CID 162823580

About (E)-3-[(4S,6R)-2-amino-6-(hydroxymethyl)-1,4,5,6-tetrahydropyrimidin-4-yl]-3-[(1S,2R,13R,14S,17S,18S,19S,20R)-14-[(6S)-6-formyl-9-hydroxynonyl]-8-(2-oxoethyl)-20-(1H-pyrrol-2-ylamino)-20-hexacyclo[17.3.1.02,17.03,12.05,10.013,18]tricosa-3(12),4,6,8,10,15,21-heptaenyl]prop-2-enoic acid

(E)-3-[(4S,6R)-2-amino-6-(hydroxymethyl)-1,4,5,6-tetrahydropyrimidin-4-yl]-3-[(1S,2R,13R,14S,17S,18S,19S,20R)-14-[(6S)-6-formyl-9-hydroxynonyl]-8-(2-oxoethyl)-20-(1H-pyrrol-2-ylamino)-20-hexacyclo[17.3.1.02,17.03,12.05,10.013,18]tricosa-3(12),4,6,8,10,15,21-heptaenyl]prop-2-enoic acid (PubChem CID 162823580) has the molecular formula C47H57N5O6 and a molecular weight of 788.00 g/mol. Its IUPAC name is (E)-3-[(4S,6R)-2-amino-6-(hydroxymethyl)-1,4,5,6-tetrahydropyrimidin-4-yl]-3-[(1S,2R,13R,14S,17S,18S,19S,20R)-14-[(6S)-6-formyl-9-hydroxynonyl]-8-(2-oxoethyl)-20-(1H-pyrrol-2-ylamino)-20-hexacyclo[17.3.1.02,17.03,12.05,10.013,18]tricosa-3(12),4,6,8,10,15,21-heptaenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[(4S,6R)-2-amino-6-(hydroxymethyl)-1,4,5,6-tetrahydropyrimidin-4-yl]-3-[(1S,2R,13R,14S,17S,18S,19S,20R)-14-[(6S)-6-formyl-9-hydroxynonyl]-8-(2-oxoethyl)-20-(1H-pyrrol-2-ylamino)-20-hexacyclo[17.3.1.02,17.03,12.05,10.013,18]tricosa-3(12),4,6,8,10,15,21-heptaenyl]prop-2-enoic acid
• PubChem CID: 162823580
• Molecular Formula: C47H57N5O6
• Molecular Weight: 788.00 g/mol
• Exact Mass: 787.43
• IUPAC Name: (E)-3-[(4S,6R)-2-amino-6-(hydroxymethyl)-1,4,5,6-tetrahydropyrimidin-4-yl]-3-[(1S,2R,13R,14S,17S,18S,19S,20R)-14-[(6S)-6-formyl-9-hydroxynonyl]-8-(2-oxoethyl)-20-(1H-pyrrol-2-ylamino)-20-hexacyclo[17.3.1.02,17.03,12.05,10.013,18]tricosa-3(12),4,6,8,10,15,21-heptaenyl]prop-2-enoic acid
• SMILES: NC1=N[C@H](/C(=C\C(=O)O)[C@@]2(Nc3ccc[nH]3)C=C[C@@H]3C[C@H]2[C@H]2[C@@H]4C=C[C@H](CCCCC[C@H](C=O)CCCO)[C@H]2c2cc5cc(CC=O)ccc5cc2[C@@H]43)C[C@H](CO)N1
• InChI: InChI=1S/C47H57N5O6/c48-46-50-34(27-56)24-40(51-46)38(25-42(57)58)47(52-41-9-4-17-49-41)16-14-32-23-39(47)45-35-13-12-30(8-3-1-2-6-29(26-55)7-5-18-53)44(45)37-22-33-20-28(15-19-54)10-11-31(33)21-36(37)43(32)35/h4,9-14,16-17,19-22,25-26,29-30,32,34-35,39-40,43-45,49,52-53,56H,1-3,5-8,15,18,23-24,27H2,(H,57,58)(H3,48,50,51)/b38-25+/t29-,30-,32+,34+,35+,39-,40-,43+,44-,45+,47-/m0/s1
• InChIKey: YZHCXVVXMURBEU-MELRWAOHSA-N
• XLogP: 6.15
• TPSA: 190.13 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	788.00
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(4S,6R)-2-amino-6-(hydroxymethyl)-1,4,5,6-tetrahydropyrimidin-4-yl]-3-[(1S,2R,13R,14S,17S,18S,19S,20R)-14-[(6S)-6-formyl-9-hydroxynonyl]-8-(2-oxoethyl)-20-(1H-pyrrol-2-ylamino)-20-hexacyclo[17.3.1.02,17.03,12.05,10.013,18]tricosa-3(12),4,6,8,10,15,21-heptaenyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[(4S,6R)-2-amino-6-(hydroxymethyl)-1,4,5,6-tetrahydropyrimidin-4-yl]-3-[(1S,2R,13R,14S,17S,18S,19S,20R)-14-[(6S)-6-formyl-9-hydroxynonyl]-8-(2-oxoethyl)-20-(1H-pyrrol-2-ylamino)-20-hexacyclo[17.3.1.02,17.03,12.05,10.013,18]tricosa-3(12),4,6,8,10,15,21-heptaenyl]prop-2-enoic acid (CID 162823580) is (E)-3-[(4S,6R)-2-amino-6-(hydroxymethyl)-1,4,5,6-tetrahydropyrimidin-4-yl]-3-[(1S,2R,13R,14S,17S,18S,19S,20R)-14-[(6S)-6-formyl-9-hydroxynonyl]-8-(2-oxoethyl)-20-(1H-pyrrol-2-ylamino)-20-hexacyclo[17.3.1.02,17.03,12.05,10.013,18]tricosa-3(12),4,6,8,10,15,21-heptaenyl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[(4S,6R)-2-amino-6-(hydroxymethyl)-1,4,5,6-tetrahydropyrimidin-4-yl]-3-[(1S,2R,13R,14S,17S,18S,19S,20R)-14-[(6S)-6-formyl-9-hydroxynonyl]-8-(2-oxoethyl)-20-(1H-pyrrol-2-ylamino)-20-hexacyclo[17.3.1.02,17.03,12.05,10.013,18]tricosa-3(12),4,6,8,10,15,21-heptaenyl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[(4S,6R)-2-amino-6-(hydroxymethyl)-1,4,5,6-tetrahydropyrimidin-4-yl]-3-[(1S,2R,13R,14S,17S,18S,19S,20R)-14-[(6S)-6-formyl-9-hydroxynonyl]-8-(2-oxoethyl)-20-(1H-pyrrol-2-ylamino)-20-hexacyclo[17.3.1.02,17.03,12.05,10.013,18]tricosa-3(12),4,6,8,10,15,21-heptaenyl]prop-2-enoic acid is NC1=N[C@H](/C(=C\C(=O)O)[C@@]2(Nc3ccc[nH]3)C=C[C@@H]3C[C@H]2[C@H]2[C@@H]4C=C[C@H](CCCCC[C@H](C=O)CCCO)[C@H]2c2cc5cc(CC=O)ccc5cc2[C@@H]43)C[C@H](CO)N1.

What is the InChIKey of (E)-3-[(4S,6R)-2-amino-6-(hydroxymethyl)-1,4,5,6-tetrahydropyrimidin-4-yl]-3-[(1S,2R,13R,14S,17S,18S,19S,20R)-14-[(6S)-6-formyl-9-hydroxynonyl]-8-(2-oxoethyl)-20-(1H-pyrrol-2-ylamino)-20-hexacyclo[17.3.1.02,17.03,12.05,10.013,18]tricosa-3(12),4,6,8,10,15,21-heptaenyl]prop-2-enoic acid?

The InChIKey is YZHCXVVXMURBEU-MELRWAOHSA-N. The full InChI is InChI=1S/C47H57N5O6/c48-46-50-34(27-56)24-40(51-46)38(25-42(57)58)47(52-41-9-4-17-49-41)16-14-32-23-39(47)45-35-13-12-30(8-3-1-2-6-29(26-55)7-5-18-53)44(45)37-22-33-20-28(15-19-54)10-11-31(33)21-36(37)43(32)35/h4,9-14,16-17,19-22,25-26,29-30,32,34-35,39-40,43-45,49,52-53,56H,1-3,5-8,15,18,23-24,27H2,(H,57,58)(H3,48,50,51)/b38-25+/t29-,30-,32+,34+,35+,39-,40-,43+,44-,45+,47-/m0/s1.

What are the key properties of (E)-3-[(4S,6R)-2-amino-6-(hydroxymethyl)-1,4,5,6-tetrahydropyrimidin-4-yl]-3-[(1S,2R,13R,14S,17S,18S,19S,20R)-14-[(6S)-6-formyl-9-hydroxynonyl]-8-(2-oxoethyl)-20-(1H-pyrrol-2-ylamino)-20-hexacyclo[17.3.1.02,17.03,12.05,10.013,18]tricosa-3(12),4,6,8,10,15,21-heptaenyl]prop-2-enoic acid?

(E)-3-[(4S,6R)-2-amino-6-(hydroxymethyl)-1,4,5,6-tetrahydropyrimidin-4-yl]-3-[(1S,2R,13R,14S,17S,18S,19S,20R)-14-[(6S)-6-formyl-9-hydroxynonyl]-8-(2-oxoethyl)-20-(1H-pyrrol-2-ylamino)-20-hexacyclo[17.3.1.02,17.03,12.05,10.013,18]tricosa-3(12),4,6,8,10,15,21-heptaenyl]prop-2-enoic acid has a molecular weight of 788.00 g/mol, XLogP of 6.15, 18 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[(4S,6R)-2-amino-6-(hydroxymethyl)-1,4,5,6-tetrahydropyrimidin-4-yl]-3-[(1S,2R,13R,14S,17S,18S,19S,20R)-14-[(6S)-6-formyl-9-hydroxynonyl]-8-(2-oxoethyl)-20-(1H-pyrrol-2-ylamino)-20-hexacyclo[17.3.1.02,17.03,12.05,10.013,18]tricosa-3(12),4,6,8,10,15,21-heptaenyl]prop-2-enoic acid is sourced from PubChem (CID 162823580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).