but-3-enyl N-[(5aR,6aS,10aR)-9-carbamoyl-1,10,10a,12-tetrahydroxy-8,11-dioxo-4-propan-2-yl-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamate

C27H30N2O9 — CID 140505865

About but-3-enyl N-[(5aR,6aS,10aR)-9-carbamoyl-1,10,10a,12-tetrahydroxy-8,11-dioxo-4-propan-2-yl-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamate

but-3-enyl N-[(5aR,6aS,10aR)-9-carbamoyl-1,10,10a,12-tetrahydroxy-8,11-dioxo-4-propan-2-yl-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamate (PubChem CID 140505865) has the molecular formula C27H30N2O9 and a molecular weight of 526.54 g/mol. Its IUPAC name is but-3-enyl N-[(5aR,6aS,10aR)-9-carbamoyl-1,10,10a,12-tetrahydroxy-8,11-dioxo-4-propan-2-yl-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamate.

Molecular Properties

• Compound Name: but-3-enyl N-[(5aR,6aS,10aR)-9-carbamoyl-1,10,10a,12-tetrahydroxy-8,11-dioxo-4-propan-2-yl-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamate
• PubChem CID: 140505865
• Molecular Formula: C27H30N2O9
• Molecular Weight: 526.54 g/mol
• Exact Mass: 526.20
• IUPAC Name: but-3-enyl N-[(5aR,6aS,10aR)-9-carbamoyl-1,10,10a,12-tetrahydroxy-8,11-dioxo-4-propan-2-yl-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamate
• SMILES: C=CCCOC(=O)Nc1cc(C(C)C)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)C[C@@H]3C[C@@H]1C2
• InChI: InChI=1S/C27H30N2O9/c1-4-5-6-38-26(36)29-16-10-14(11(2)3)15-8-12-7-13-9-17(30)20(25(28)35)24(34)27(13,37)23(33)18(12)22(32)19(15)21(16)31/h4,10-13,31-32,34,37H,1,5-9H2,2-3H3,(H2,28,35)(H,29,36)/t12-,13+,27+/m1/s1
• InChIKey: LABQKGNJKVQIRS-UIAYHMMPSA-N
• XLogP: 2.67
• TPSA: 196.48 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.54
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of but-3-enyl N-[(5aR,6aS,10aR)-9-carbamoyl-1,10,10a,12-tetrahydroxy-8,11-dioxo-4-propan-2-yl-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamate?

The IUPAC name of but-3-enyl N-[(5aR,6aS,10aR)-9-carbamoyl-1,10,10a,12-tetrahydroxy-8,11-dioxo-4-propan-2-yl-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamate (CID 140505865) is but-3-enyl N-[(5aR,6aS,10aR)-9-carbamoyl-1,10,10a,12-tetrahydroxy-8,11-dioxo-4-propan-2-yl-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamate.

What is the SMILES notation for but-3-enyl N-[(5aR,6aS,10aR)-9-carbamoyl-1,10,10a,12-tetrahydroxy-8,11-dioxo-4-propan-2-yl-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamate?

The canonical SMILES for but-3-enyl N-[(5aR,6aS,10aR)-9-carbamoyl-1,10,10a,12-tetrahydroxy-8,11-dioxo-4-propan-2-yl-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamate is C=CCCOC(=O)Nc1cc(C(C)C)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)C[C@@H]3C[C@@H]1C2.

What is the InChIKey of but-3-enyl N-[(5aR,6aS,10aR)-9-carbamoyl-1,10,10a,12-tetrahydroxy-8,11-dioxo-4-propan-2-yl-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamate?

The InChIKey is LABQKGNJKVQIRS-UIAYHMMPSA-N. The full InChI is InChI=1S/C27H30N2O9/c1-4-5-6-38-26(36)29-16-10-14(11(2)3)15-8-12-7-13-9-17(30)20(25(28)35)24(34)27(13,37)23(33)18(12)22(32)19(15)21(16)31/h4,10-13,31-32,34,37H,1,5-9H2,2-3H3,(H2,28,35)(H,29,36)/t12-,13+,27+/m1/s1.

What are the key properties of but-3-enyl N-[(5aR,6aS,10aR)-9-carbamoyl-1,10,10a,12-tetrahydroxy-8,11-dioxo-4-propan-2-yl-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamate?

but-3-enyl N-[(5aR,6aS,10aR)-9-carbamoyl-1,10,10a,12-tetrahydroxy-8,11-dioxo-4-propan-2-yl-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamate has a molecular weight of 526.54 g/mol, XLogP of 2.67, 6 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for but-3-enyl N-[(5aR,6aS,10aR)-9-carbamoyl-1,10,10a,12-tetrahydroxy-8,11-dioxo-4-propan-2-yl-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamate is sourced from PubChem (CID 140505865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).