ethyl 2-[(6aR,10S)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoate

C30H30N2O9 — CID 54703437

About ethyl 2-[(6aR,10S)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoate

ethyl 2-[(6aR,10S)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoate (PubChem CID 54703437) has the molecular formula C30H30N2O9 and a molecular weight of 562.58 g/mol. Its IUPAC name is ethyl 2-[(6aR,10S)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 2-[(6aR,10S)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoate
• PubChem CID: 54703437
• Molecular Formula: C30H30N2O9
• Molecular Weight: 562.58 g/mol
• Exact Mass: 562.20
• IUPAC Name: ethyl 2-[(6aR,10S)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoate
• SMILES: CCOC(=O)c1ccccc1-c1ccc(O)c2c1CC1CC3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O
• InChI: InChI=1S/C30H30N2O9/c1-4-41-29(39)16-8-6-5-7-14(16)15-9-10-19(33)21-17(15)11-13-12-18-23(32(2)3)25(35)22(28(31)38)27(37)30(18,40)26(36)20(13)24(21)34/h5-10,13,18,23,33-34,37,40H,4,11-12H2,1-3H3,(H2,31,38)/t13?,18?,23-,30-/m0/s1
• InChIKey: VQTMCHCCCGWRQX-BLWNAPCYSA-N
• XLogP: 1.81
• TPSA: 187.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.58
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(6aR,10S)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoate?

The IUPAC name of ethyl 2-[(6aR,10S)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoate (CID 54703437) is ethyl 2-[(6aR,10S)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoate.

What is the SMILES notation for ethyl 2-[(6aR,10S)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoate?

The canonical SMILES for ethyl 2-[(6aR,10S)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoate is CCOC(=O)c1ccccc1-c1ccc(O)c2c1CC1CC3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O.

What is the InChIKey of ethyl 2-[(6aR,10S)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoate?

The InChIKey is VQTMCHCCCGWRQX-BLWNAPCYSA-N. The full InChI is InChI=1S/C30H30N2O9/c1-4-41-29(39)16-8-6-5-7-14(16)15-9-10-19(33)21-17(15)11-13-12-18-23(32(2)3)25(35)22(28(31)38)27(37)30(18,40)26(36)20(13)24(21)34/h5-10,13,18,23,33-34,37,40H,4,11-12H2,1-3H3,(H2,31,38)/t13?,18?,23-,30-/m0/s1.

What are the key properties of ethyl 2-[(6aR,10S)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoate?

ethyl 2-[(6aR,10S)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoate has a molecular weight of 562.58 g/mol, XLogP of 1.81, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(6aR,10S)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoate is sourced from PubChem (CID 54703437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).