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

C23H21NO10 — CID 140505779

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

methyl (E)-3-[(5aR,6S,6aR,10aR)-9-carbamoyl-1,6,10,10a,12-pentahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]prop-2-enoate (PubChem CID 140505779) has the molecular formula C23H21NO10 and a molecular weight of 471.42 g/mol. Its IUPAC name is methyl (E)-3-[(5aR,6S,6aR,10aR)-9-carbamoyl-1,6,10,10a,12-pentahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]prop-2-enoate.

Molecular Properties

• Compound Name: methyl (E)-3-[(5aR,6S,6aR,10aR)-9-carbamoyl-1,6,10,10a,12-pentahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]prop-2-enoate
• PubChem CID: 140505779
• Molecular Formula: C23H21NO10
• Molecular Weight: 471.42 g/mol
• Exact Mass: 471.12
• IUPAC Name: methyl (E)-3-[(5aR,6S,6aR,10aR)-9-carbamoyl-1,6,10,10a,12-pentahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]prop-2-enoate
• SMILES: COC(=O)/C=C/c1ccc2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)C[C@@H]3[C@@H](O)[C@@H]1C2
• InChI: InChI=1S/C23H21NO10/c1-34-13(26)5-4-8-2-3-9-6-10-15(19(29)14(9)17(8)27)20(30)23(33)11(18(10)28)7-12(25)16(21(23)31)22(24)32/h2-5,10-11,18,27-29,31,33H,6-7H2,1H3,(H2,24,32)/b5-4+/t10-,11-,18+,23+/m1/s1
• InChIKey: VAWFDVSVFNWZFW-KSZLQQFESA-N
• XLogP: -0.42
• TPSA: 204.68 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.42
LogP ≤ 5	-0.42
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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 methyl (E)-3-[(5aR,6S,6aR,10aR)-9-carbamoyl-1,6,10,10a,12-pentahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]prop-2-enoate?

The IUPAC name of methyl (E)-3-[(5aR,6S,6aR,10aR)-9-carbamoyl-1,6,10,10a,12-pentahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]prop-2-enoate (CID 140505779) is methyl (E)-3-[(5aR,6S,6aR,10aR)-9-carbamoyl-1,6,10,10a,12-pentahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]prop-2-enoate.

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

The canonical SMILES for methyl (E)-3-[(5aR,6S,6aR,10aR)-9-carbamoyl-1,6,10,10a,12-pentahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]prop-2-enoate is COC(=O)/C=C/c1ccc2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)C[C@@H]3[C@@H](O)[C@@H]1C2.

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

The InChIKey is VAWFDVSVFNWZFW-KSZLQQFESA-N. The full InChI is InChI=1S/C23H21NO10/c1-34-13(26)5-4-8-2-3-9-6-10-15(19(29)14(9)17(8)27)20(30)23(33)11(18(10)28)7-12(25)16(21(23)31)22(24)32/h2-5,10-11,18,27-29,31,33H,6-7H2,1H3,(H2,24,32)/b5-4+/t10-,11-,18+,23+/m1/s1.

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

methyl (E)-3-[(5aR,6S,6aR,10aR)-9-carbamoyl-1,6,10,10a,12-pentahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]prop-2-enoate has a molecular weight of 471.42 g/mol, XLogP of -0.42, 3 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-3-[(5aR,6S,6aR,10aR)-9-carbamoyl-1,6,10,10a,12-pentahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]prop-2-enoate is sourced from PubChem (CID 140505779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).