[4-(9-carbamoyl-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl)-4-methylpentyl] acetate

C28H33NO10 — CID 54722393

About [4-(9-carbamoyl-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl)-4-methylpentyl] acetate

[4-(9-carbamoyl-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl)-4-methylpentyl] acetate (PubChem CID 54722393) has the molecular formula C28H33NO10 and a molecular weight of 543.57 g/mol. Its IUPAC name is [4-(9-carbamoyl-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl)-4-methylpentyl] acetate.

Molecular Properties

• Compound Name: [4-(9-carbamoyl-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl)-4-methylpentyl] acetate
• PubChem CID: 54722393
• Molecular Formula: C28H33NO10
• Molecular Weight: 543.57 g/mol
• Exact Mass: 543.21
• IUPAC Name: [4-(9-carbamoyl-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl)-4-methylpentyl] acetate
• SMILES: CC(=O)OCCCC(C)(C)c1ccc2c(c1O)C(O)=C1C(=O)C3(O)C(O)=C(C(N)=O)C(=O)CC3C(O)C1C2C
• InChI: InChI=1S/C28H33NO10/c1-11-13-6-7-14(27(3,4)8-5-9-39-12(2)30)21(32)18(13)23(34)20-17(11)22(33)15-10-16(31)19(26(29)37)24(35)28(15,38)25(20)36/h6-7,11,15,17,22,32-35,38H,5,8-10H2,1-4H3,(H2,29,37)
• InChIKey: HNTSECKHTMPPQJ-UHFFFAOYSA-N
• XLogP: 1.58
• TPSA: 204.68 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.57
LogP ≤ 5	1.58
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-(9-carbamoyl-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl)-4-methylpentyl] acetate?

The IUPAC name of [4-(9-carbamoyl-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl)-4-methylpentyl] acetate (CID 54722393) is [4-(9-carbamoyl-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl)-4-methylpentyl] acetate.

What is the SMILES notation for [4-(9-carbamoyl-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl)-4-methylpentyl] acetate?

The canonical SMILES for [4-(9-carbamoyl-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl)-4-methylpentyl] acetate is CC(=O)OCCCC(C)(C)c1ccc2c(c1O)C(O)=C1C(=O)C3(O)C(O)=C(C(N)=O)C(=O)CC3C(O)C1C2C.

What is the InChIKey of [4-(9-carbamoyl-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl)-4-methylpentyl] acetate?

The InChIKey is HNTSECKHTMPPQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO10/c1-11-13-6-7-14(27(3,4)8-5-9-39-12(2)30)21(32)18(13)23(34)20-17(11)22(33)15-10-16(31)19(26(29)37)24(35)28(15,38)25(20)36/h6-7,11,15,17,22,32-35,38H,5,8-10H2,1-4H3,(H2,29,37).

What are the key properties of [4-(9-carbamoyl-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl)-4-methylpentyl] acetate?

[4-(9-carbamoyl-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl)-4-methylpentyl] acetate has a molecular weight of 543.57 g/mol, XLogP of 1.58, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(9-carbamoyl-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl)-4-methylpentyl] acetate is sourced from PubChem (CID 54722393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).