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

C31H31N3O9 — CID 58632419

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

prop-2-enyl N-[4-[(6aR,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]phenyl]carbamate (PubChem CID 58632419) has the molecular formula C31H31N3O9 and a molecular weight of 589.60 g/mol. Its IUPAC name is prop-2-enyl N-[4-[(6aR,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: prop-2-enyl N-[4-[(6aR,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]phenyl]carbamate
• PubChem CID: 58632419
• Molecular Formula: C31H31N3O9
• Molecular Weight: 589.60 g/mol
• Exact Mass: 589.21
• IUPAC Name: prop-2-enyl N-[4-[(6aR,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]phenyl]carbamate
• SMILES: C=CCOC(=O)Nc1ccc(-c2ccc(O)c3c2C[C@H]2C[C@H]4C(N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C2=C3O)cc1
• InChI: InChI=1S/C31H31N3O9/c1-4-11-43-30(41)33-16-7-5-14(6-8-16)17-9-10-20(35)22-18(17)12-15-13-19-24(34(2)3)26(37)23(29(32)40)28(39)31(19,42)27(38)21(15)25(22)36/h4-10,15,19,24,35-36,39,42H,1,11-13H2,2-3H3,(H2,32,40)(H,33,41)/t15-,19-,24?,31-/m0/s1
• InChIKey: VNDNTKMVBVGADT-AVJPUXNWSA-N
• XLogP: 2.37
• TPSA: 199.72 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.60
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of prop-2-enyl N-[4-[(6aR,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]phenyl]carbamate (CID 58632419) is prop-2-enyl N-[4-[(6aR,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]phenyl]carbamate.

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

The canonical SMILES for prop-2-enyl N-[4-[(6aR,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]phenyl]carbamate is C=CCOC(=O)Nc1ccc(-c2ccc(O)c3c2C[C@H]2C[C@H]4C(N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C2=C3O)cc1.

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

The InChIKey is VNDNTKMVBVGADT-AVJPUXNWSA-N. The full InChI is InChI=1S/C31H31N3O9/c1-4-11-43-30(41)33-16-7-5-14(6-8-16)17-9-10-20(35)22-18(17)12-15-13-19-24(34(2)3)26(37)23(29(32)40)28(39)31(19,42)27(38)21(15)25(22)36/h4-10,15,19,24,35-36,39,42H,1,11-13H2,2-3H3,(H2,32,40)(H,33,41)/t15-,19-,24?,31-/m0/s1.

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

prop-2-enyl N-[4-[(6aR,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]phenyl]carbamate has a molecular weight of 589.60 g/mol, XLogP of 2.37, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl N-[4-[(6aR,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]phenyl]carbamate is sourced from PubChem (CID 58632419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).