[[(7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a-trihydroxy-8,11,12-trioxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl propanoate

C34H46N4O11 — CID 54693152

About [[(7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a-trihydroxy-8,11,12-trioxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl propanoate

[[(7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a-trihydroxy-8,11,12-trioxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl propanoate (PubChem CID 54693152) has the molecular formula C34H46N4O11 and a molecular weight of 686.76 g/mol. Its IUPAC name is [[(7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a-trihydroxy-8,11,12-trioxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl propanoate.

Molecular Properties

• Compound Name: [[(7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a-trihydroxy-8,11,12-trioxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl propanoate
• PubChem CID: 54693152
• Molecular Formula: C34H46N4O11
• Molecular Weight: 686.76 g/mol
• Exact Mass: 686.32
• IUPAC Name: [[(7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a-trihydroxy-8,11,12-trioxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl propanoate
• SMILES: CCC(=O)OCOC(=O)N(Cc1cc(N(C)C)c2c(c1O)C(=O)C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C3CC1C2)CC(C)(C)C
• InChI: InChI=1S/C34H46N4O11/c1-9-21(39)48-15-49-32(46)38(14-33(2,3)4)13-17-12-20(36(5)6)18-10-16-11-19-25(37(7)8)28(42)24(31(35)45)30(44)34(19,47)29(43)22(16)27(41)23(18)26(17)40/h12,16,19,22,25,40,44,47H,9-11,13-15H2,1-8H3,(H2,35,45)/t16?,19?,22?,25-,34-/m0/s1
• InChIKey: DQAUYCJYBNELOV-JQMOJATASA-N
• XLogP: 1.46
• TPSA: 217.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.76
LogP ≤ 5	1.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a-trihydroxy-8,11,12-trioxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl propanoate?

The IUPAC name of [[(7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a-trihydroxy-8,11,12-trioxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl propanoate (CID 54693152) is [[(7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a-trihydroxy-8,11,12-trioxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl propanoate.

What is the SMILES notation for [[(7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a-trihydroxy-8,11,12-trioxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl propanoate?

The canonical SMILES for [[(7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a-trihydroxy-8,11,12-trioxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl propanoate is CCC(=O)OCOC(=O)N(Cc1cc(N(C)C)c2c(c1O)C(=O)C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C3CC1C2)CC(C)(C)C.

What is the InChIKey of [[(7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a-trihydroxy-8,11,12-trioxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl propanoate?

The InChIKey is DQAUYCJYBNELOV-JQMOJATASA-N. The full InChI is InChI=1S/C34H46N4O11/c1-9-21(39)48-15-49-32(46)38(14-33(2,3)4)13-17-12-20(36(5)6)18-10-16-11-19-25(37(7)8)28(42)24(31(35)45)30(44)34(19,47)29(43)22(16)27(41)23(18)26(17)40/h12,16,19,22,25,40,44,47H,9-11,13-15H2,1-8H3,(H2,35,45)/t16?,19?,22?,25-,34-/m0/s1.

What are the key properties of [[(7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a-trihydroxy-8,11,12-trioxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl propanoate?

[[(7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a-trihydroxy-8,11,12-trioxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl propanoate has a molecular weight of 686.76 g/mol, XLogP of 1.46, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [[(7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a-trihydroxy-8,11,12-trioxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl propanoate is sourced from PubChem (CID 54693152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).