butyl (E)-3-[(6aR,10aR,11S,11aS,12R)-8-carbamoyl-11-formyl-4,5,6a,7-tetrahydroxy-12-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]prop-2-enoate

C28H29NO10 — CID 58648226

About butyl (E)-3-[(6aR,10aR,11S,11aS,12R)-8-carbamoyl-11-formyl-4,5,6a,7-tetrahydroxy-12-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]prop-2-enoate

butyl (E)-3-[(6aR,10aR,11S,11aS,12R)-8-carbamoyl-11-formyl-4,5,6a,7-tetrahydroxy-12-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]prop-2-enoate (PubChem CID 58648226) has the molecular formula C28H29NO10 and a molecular weight of 539.54 g/mol. Its IUPAC name is butyl (E)-3-[(6aR,10aR,11S,11aS,12R)-8-carbamoyl-11-formyl-4,5,6a,7-tetrahydroxy-12-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]prop-2-enoate.

Molecular Properties

• Compound Name: butyl (E)-3-[(6aR,10aR,11S,11aS,12R)-8-carbamoyl-11-formyl-4,5,6a,7-tetrahydroxy-12-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]prop-2-enoate
• PubChem CID: 58648226
• Molecular Formula: C28H29NO10
• Molecular Weight: 539.54 g/mol
• Exact Mass: 539.18
• IUPAC Name: butyl (E)-3-[(6aR,10aR,11S,11aS,12R)-8-carbamoyl-11-formyl-4,5,6a,7-tetrahydroxy-12-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]prop-2-enoate
• SMILES: CCCCOC(=O)/C=C/c1ccc(O)c2c1[C@H](C)[C@@H]1C(=C2O)C(=O)[C@]2(O)C(O)=C(C(N)=O)C(=O)C[C@@H]2[C@H]1C=O
• InChI: InChI=1S/C28H29NO10/c1-3-4-9-39-18(33)8-6-13-5-7-16(31)21-19(13)12(2)20-14(11-30)15-10-17(32)22(27(29)37)25(35)28(15,38)26(36)23(20)24(21)34/h5-8,11-12,14-15,20,31,34-35,38H,3-4,9-10H2,1-2H3,(H2,29,37)/b8-6+/t12-,14+,15+,20-,28+/m0/s1
• InChIKey: YKUYQUPKHHUBPL-PXEWBAGNSA-N
• XLogP: 1.77
• TPSA: 201.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.54
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of butyl (E)-3-[(6aR,10aR,11S,11aS,12R)-8-carbamoyl-11-formyl-4,5,6a,7-tetrahydroxy-12-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]prop-2-enoate?

The IUPAC name of butyl (E)-3-[(6aR,10aR,11S,11aS,12R)-8-carbamoyl-11-formyl-4,5,6a,7-tetrahydroxy-12-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]prop-2-enoate (CID 58648226) is butyl (E)-3-[(6aR,10aR,11S,11aS,12R)-8-carbamoyl-11-formyl-4,5,6a,7-tetrahydroxy-12-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]prop-2-enoate.

What is the SMILES notation for butyl (E)-3-[(6aR,10aR,11S,11aS,12R)-8-carbamoyl-11-formyl-4,5,6a,7-tetrahydroxy-12-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]prop-2-enoate?

The canonical SMILES for butyl (E)-3-[(6aR,10aR,11S,11aS,12R)-8-carbamoyl-11-formyl-4,5,6a,7-tetrahydroxy-12-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]prop-2-enoate is CCCCOC(=O)/C=C/c1ccc(O)c2c1[C@H](C)[C@@H]1C(=C2O)C(=O)[C@]2(O)C(O)=C(C(N)=O)C(=O)C[C@@H]2[C@H]1C=O.

What is the InChIKey of butyl (E)-3-[(6aR,10aR,11S,11aS,12R)-8-carbamoyl-11-formyl-4,5,6a,7-tetrahydroxy-12-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]prop-2-enoate?

The InChIKey is YKUYQUPKHHUBPL-PXEWBAGNSA-N. The full InChI is InChI=1S/C28H29NO10/c1-3-4-9-39-18(33)8-6-13-5-7-16(31)21-19(13)12(2)20-14(11-30)15-10-17(32)22(27(29)37)25(35)28(15,38)26(36)23(20)24(21)34/h5-8,11-12,14-15,20,31,34-35,38H,3-4,9-10H2,1-2H3,(H2,29,37)/b8-6+/t12-,14+,15+,20-,28+/m0/s1.

What are the key properties of butyl (E)-3-[(6aR,10aR,11S,11aS,12R)-8-carbamoyl-11-formyl-4,5,6a,7-tetrahydroxy-12-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]prop-2-enoate?

butyl (E)-3-[(6aR,10aR,11S,11aS,12R)-8-carbamoyl-11-formyl-4,5,6a,7-tetrahydroxy-12-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]prop-2-enoate has a molecular weight of 539.54 g/mol, XLogP of 1.77, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for butyl (E)-3-[(6aR,10aR,11S,11aS,12R)-8-carbamoyl-11-formyl-4,5,6a,7-tetrahydroxy-12-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]prop-2-enoate is sourced from PubChem (CID 58648226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).