3-(dimethylamino)propyl (E)-3-[(6aR,10S,10aS,11aS)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-10a,11a-dimethyl-6,9-dioxo-11,12-dihydro-10H-tetracen-1-yl]prop-2-enoate

C31H39N3O9 — CID 140506153

About 3-(dimethylamino)propyl (E)-3-[(6aR,10S,10aS,11aS)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-10a,11a-dimethyl-6,9-dioxo-11,12-dihydro-10H-tetracen-1-yl]prop-2-enoate

3-(dimethylamino)propyl (E)-3-[(6aR,10S,10aS,11aS)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-10a,11a-dimethyl-6,9-dioxo-11,12-dihydro-10H-tetracen-1-yl]prop-2-enoate (PubChem CID 140506153) has the molecular formula C31H39N3O9 and a molecular weight of 597.67 g/mol. Its IUPAC name is 3-(dimethylamino)propyl (E)-3-[(6aR,10S,10aS,11aS)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-10a,11a-dimethyl-6,9-dioxo-11,12-dihydro-10H-tetracen-1-yl]prop-2-enoate.

Molecular Properties

• Compound Name: 3-(dimethylamino)propyl (E)-3-[(6aR,10S,10aS,11aS)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-10a,11a-dimethyl-6,9-dioxo-11,12-dihydro-10H-tetracen-1-yl]prop-2-enoate
• PubChem CID: 140506153
• Molecular Formula: C31H39N3O9
• Molecular Weight: 597.67 g/mol
• Exact Mass: 597.27
• IUPAC Name: 3-(dimethylamino)propyl (E)-3-[(6aR,10S,10aS,11aS)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-10a,11a-dimethyl-6,9-dioxo-11,12-dihydro-10H-tetracen-1-yl]prop-2-enoate
• SMILES: CN(C)CCCOC(=O)/C=C/c1ccc(O)c2c1C[C@@]1(C)C[C@@]3(C)[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O
• InChI: InChI=1S/C31H39N3O9/c1-29-14-17-16(9-11-19(36)43-13-7-12-33(3)4)8-10-18(35)20(17)23(37)22(29)27(40)31(42)26(39)21(28(32)41)24(38)25(34(5)6)30(31,2)15-29/h8-11,25,35,37,39,42H,7,12-15H2,1-6H3,(H2,32,41)/b11-9+/t25-,29+,30+,31-/m1/s1
• InChIKey: HPAAGIQLEHGIJU-IGCHYWFRSA-N
• XLogP: 1.25
• TPSA: 190.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.67
LogP ≤ 5	1.25
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 3-(dimethylamino)propyl (E)-3-[(6aR,10S,10aS,11aS)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-10a,11a-dimethyl-6,9-dioxo-11,12-dihydro-10H-tetracen-1-yl]prop-2-enoate?

The IUPAC name of 3-(dimethylamino)propyl (E)-3-[(6aR,10S,10aS,11aS)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-10a,11a-dimethyl-6,9-dioxo-11,12-dihydro-10H-tetracen-1-yl]prop-2-enoate (CID 140506153) is 3-(dimethylamino)propyl (E)-3-[(6aR,10S,10aS,11aS)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-10a,11a-dimethyl-6,9-dioxo-11,12-dihydro-10H-tetracen-1-yl]prop-2-enoate.

What is the SMILES notation for 3-(dimethylamino)propyl (E)-3-[(6aR,10S,10aS,11aS)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-10a,11a-dimethyl-6,9-dioxo-11,12-dihydro-10H-tetracen-1-yl]prop-2-enoate?

The canonical SMILES for 3-(dimethylamino)propyl (E)-3-[(6aR,10S,10aS,11aS)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-10a,11a-dimethyl-6,9-dioxo-11,12-dihydro-10H-tetracen-1-yl]prop-2-enoate is CN(C)CCCOC(=O)/C=C/c1ccc(O)c2c1C[C@@]1(C)C[C@@]3(C)[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 3-(dimethylamino)propyl (E)-3-[(6aR,10S,10aS,11aS)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-10a,11a-dimethyl-6,9-dioxo-11,12-dihydro-10H-tetracen-1-yl]prop-2-enoate?

The InChIKey is HPAAGIQLEHGIJU-IGCHYWFRSA-N. The full InChI is InChI=1S/C31H39N3O9/c1-29-14-17-16(9-11-19(36)43-13-7-12-33(3)4)8-10-18(35)20(17)23(37)22(29)27(40)31(42)26(39)21(28(32)41)24(38)25(34(5)6)30(31,2)15-29/h8-11,25,35,37,39,42H,7,12-15H2,1-6H3,(H2,32,41)/b11-9+/t25-,29+,30+,31-/m1/s1.

What are the key properties of 3-(dimethylamino)propyl (E)-3-[(6aR,10S,10aS,11aS)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-10a,11a-dimethyl-6,9-dioxo-11,12-dihydro-10H-tetracen-1-yl]prop-2-enoate?

3-(dimethylamino)propyl (E)-3-[(6aR,10S,10aS,11aS)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-10a,11a-dimethyl-6,9-dioxo-11,12-dihydro-10H-tetracen-1-yl]prop-2-enoate has a molecular weight of 597.67 g/mol, XLogP of 1.25, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(dimethylamino)propyl (E)-3-[(6aR,10S,10aS,11aS)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-10a,11a-dimethyl-6,9-dioxo-11,12-dihydro-10H-tetracen-1-yl]prop-2-enoate is sourced from PubChem (CID 140506153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).