(4-chlorophenyl) N-[(5aR,6aS,10aR)-9-carbamoyl-4-(dimethylamino)-1,8,10a,12-tetrahydroxy-10,11-dioxo-5a,6,6a,7,8,9-hexahydro-5H-tetracen-2-yl]carbamate

C28H28ClN3O9 — CID 134184686

About (4-chlorophenyl) N-[(5aR,6aS,10aR)-9-carbamoyl-4-(dimethylamino)-1,8,10a,12-tetrahydroxy-10,11-dioxo-5a,6,6a,7,8,9-hexahydro-5H-tetracen-2-yl]carbamate

(4-chlorophenyl) N-[(5aR,6aS,10aR)-9-carbamoyl-4-(dimethylamino)-1,8,10a,12-tetrahydroxy-10,11-dioxo-5a,6,6a,7,8,9-hexahydro-5H-tetracen-2-yl]carbamate (PubChem CID 134184686) has the molecular formula C28H28ClN3O9 and a molecular weight of 586.00 g/mol. Its IUPAC name is (4-chlorophenyl) N-[(5aR,6aS,10aR)-9-carbamoyl-4-(dimethylamino)-1,8,10a,12-tetrahydroxy-10,11-dioxo-5a,6,6a,7,8,9-hexahydro-5H-tetracen-2-yl]carbamate.

Molecular Properties

• Compound Name: (4-chlorophenyl) N-[(5aR,6aS,10aR)-9-carbamoyl-4-(dimethylamino)-1,8,10a,12-tetrahydroxy-10,11-dioxo-5a,6,6a,7,8,9-hexahydro-5H-tetracen-2-yl]carbamate
• PubChem CID: 134184686
• Molecular Formula: C28H28ClN3O9
• Molecular Weight: 586.00 g/mol
• Exact Mass: 585.15
• IUPAC Name: (4-chlorophenyl) N-[(5aR,6aS,10aR)-9-carbamoyl-4-(dimethylamino)-1,8,10a,12-tetrahydroxy-10,11-dioxo-5a,6,6a,7,8,9-hexahydro-5H-tetracen-2-yl]carbamate
• SMILES: CN(C)c1cc(NC(=O)Oc2ccc(Cl)cc2)c(O)c2c1C[C@H]1C[C@H]3CC(O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2O
• InChI: InChI=1S/C28H28ClN3O9/c1-32(2)17-10-16(31-27(39)41-14-5-3-13(29)4-6-14)22(34)20-15(17)8-11-7-12-9-18(33)21(26(30)38)25(37)28(12,40)24(36)19(11)23(20)35/h3-6,10-12,18,21,33-35,40H,7-9H2,1-2H3,(H2,30,38)(H,31,39)/t11-,12+,18?,21?,28+/m1/s1
• InChIKey: ZYVPPQHBQWAJJL-AQMGHVMISA-N
• XLogP: 1.92
• TPSA: 199.72 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.00
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4-chlorophenyl) N-[(5aR,6aS,10aR)-9-carbamoyl-4-(dimethylamino)-1,8,10a,12-tetrahydroxy-10,11-dioxo-5a,6,6a,7,8,9-hexahydro-5H-tetracen-2-yl]carbamate (CID 134184686) is (4-chlorophenyl) N-[(5aR,6aS,10aR)-9-carbamoyl-4-(dimethylamino)-1,8,10a,12-tetrahydroxy-10,11-dioxo-5a,6,6a,7,8,9-hexahydro-5H-tetracen-2-yl]carbamate.

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

The canonical SMILES for (4-chlorophenyl) N-[(5aR,6aS,10aR)-9-carbamoyl-4-(dimethylamino)-1,8,10a,12-tetrahydroxy-10,11-dioxo-5a,6,6a,7,8,9-hexahydro-5H-tetracen-2-yl]carbamate is CN(C)c1cc(NC(=O)Oc2ccc(Cl)cc2)c(O)c2c1C[C@H]1C[C@H]3CC(O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2O.

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

The InChIKey is ZYVPPQHBQWAJJL-AQMGHVMISA-N. The full InChI is InChI=1S/C28H28ClN3O9/c1-32(2)17-10-16(31-27(39)41-14-5-3-13(29)4-6-14)22(34)20-15(17)8-11-7-12-9-18(33)21(26(30)38)25(37)28(12,40)24(36)19(11)23(20)35/h3-6,10-12,18,21,33-35,40H,7-9H2,1-2H3,(H2,30,38)(H,31,39)/t11-,12+,18?,21?,28+/m1/s1.

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

(4-chlorophenyl) N-[(5aR,6aS,10aR)-9-carbamoyl-4-(dimethylamino)-1,8,10a,12-tetrahydroxy-10,11-dioxo-5a,6,6a,7,8,9-hexahydro-5H-tetracen-2-yl]carbamate has a molecular weight of 586.00 g/mol, XLogP of 1.92, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4-chlorophenyl) N-[(5aR,6aS,10aR)-9-carbamoyl-4-(dimethylamino)-1,8,10a,12-tetrahydroxy-10,11-dioxo-5a,6,6a,7,8,9-hexahydro-5H-tetracen-2-yl]carbamate is sourced from PubChem (CID 134184686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).