methyl N-[2-[(6aS,10R,10aR,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,7-trihydroxy-6a-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]-2-oxoethyl]-N-cyclopropylcarbamate

C29H33N3O9 — CID 118554348

About methyl N-[2-[(6aS,10R,10aR,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,7-trihydroxy-6a-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]-2-oxoethyl]-N-cyclopropylcarbamate

methyl N-[2-[(6aS,10R,10aR,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,7-trihydroxy-6a-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]-2-oxoethyl]-N-cyclopropylcarbamate (PubChem CID 118554348) has the molecular formula C29H33N3O9 and a molecular weight of 567.60 g/mol. Its IUPAC name is methyl N-[2-[(6aS,10R,10aR,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,7-trihydroxy-6a-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]-2-oxoethyl]-N-cyclopropylcarbamate.

Molecular Properties

• Compound Name: methyl N-[2-[(6aS,10R,10aR,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,7-trihydroxy-6a-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]-2-oxoethyl]-N-cyclopropylcarbamate
• PubChem CID: 118554348
• Molecular Formula: C29H33N3O9
• Molecular Weight: 567.60 g/mol
• Exact Mass: 567.22
• IUPAC Name: methyl N-[2-[(6aS,10R,10aR,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,7-trihydroxy-6a-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]-2-oxoethyl]-N-cyclopropylcarbamate
• SMILES: COC(=O)N(CC(=O)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(C)C(=O)C1=C2O)C1CC1
• InChI: InChI=1S/C29H33N3O9/c1-29-16(22(31(2)3)24(36)21(26(29)38)27(30)39)10-12-9-15-14(18(34)11-32(13-5-6-13)28(40)41-4)7-8-17(33)20(15)23(35)19(12)25(29)37/h7-8,12-13,16,22,33,35,38H,5-6,9-11H2,1-4H3,(H2,30,39)/t12-,16-,22+,29+/m0/s1
• InChIKey: LYUZMIINWDCWQC-NBPORVONSA-N
• XLogP: 1.65
• TPSA: 187.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.60
LogP ≤ 5	1.65
H-Bond Donors ≤ 5	4
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 methyl N-[2-[(6aS,10R,10aR,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,7-trihydroxy-6a-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]-2-oxoethyl]-N-cyclopropylcarbamate?

The IUPAC name of methyl N-[2-[(6aS,10R,10aR,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,7-trihydroxy-6a-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]-2-oxoethyl]-N-cyclopropylcarbamate (CID 118554348) is methyl N-[2-[(6aS,10R,10aR,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,7-trihydroxy-6a-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]-2-oxoethyl]-N-cyclopropylcarbamate.

What is the SMILES notation for methyl N-[2-[(6aS,10R,10aR,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,7-trihydroxy-6a-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]-2-oxoethyl]-N-cyclopropylcarbamate?

The canonical SMILES for methyl N-[2-[(6aS,10R,10aR,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,7-trihydroxy-6a-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]-2-oxoethyl]-N-cyclopropylcarbamate is COC(=O)N(CC(=O)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(C)C(=O)C1=C2O)C1CC1.

What is the InChIKey of methyl N-[2-[(6aS,10R,10aR,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,7-trihydroxy-6a-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]-2-oxoethyl]-N-cyclopropylcarbamate?

The InChIKey is LYUZMIINWDCWQC-NBPORVONSA-N. The full InChI is InChI=1S/C29H33N3O9/c1-29-16(22(31(2)3)24(36)21(26(29)38)27(30)39)10-12-9-15-14(18(34)11-32(13-5-6-13)28(40)41-4)7-8-17(33)20(15)23(35)19(12)25(29)37/h7-8,12-13,16,22,33,35,38H,5-6,9-11H2,1-4H3,(H2,30,39)/t12-,16-,22+,29+/m0/s1.

What are the key properties of methyl N-[2-[(6aS,10R,10aR,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,7-trihydroxy-6a-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]-2-oxoethyl]-N-cyclopropylcarbamate?

methyl N-[2-[(6aS,10R,10aR,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,7-trihydroxy-6a-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]-2-oxoethyl]-N-cyclopropylcarbamate has a molecular weight of 567.60 g/mol, XLogP of 1.65, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[(6aS,10R,10aR,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,7-trihydroxy-6a-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]-2-oxoethyl]-N-cyclopropylcarbamate is sourced from PubChem (CID 118554348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).