prop-2-enyl N-[9-carbamoyl-7-(dimethylamino)-1,6,10a-trihydroxy-5-methyl-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]carbamate

C26H29N3O10 — CID 123703746

About prop-2-enyl N-[9-carbamoyl-7-(dimethylamino)-1,6,10a-trihydroxy-5-methyl-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]carbamate

prop-2-enyl N-[9-carbamoyl-7-(dimethylamino)-1,6,10a-trihydroxy-5-methyl-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]carbamate (PubChem CID 123703746) has the molecular formula C26H29N3O10 and a molecular weight of 543.53 g/mol. Its IUPAC name is prop-2-enyl N-[9-carbamoyl-7-(dimethylamino)-1,6,10a-trihydroxy-5-methyl-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]carbamate.

Molecular Properties

• Compound Name: prop-2-enyl N-[9-carbamoyl-7-(dimethylamino)-1,6,10a-trihydroxy-5-methyl-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]carbamate
• PubChem CID: 123703746
• Molecular Formula: C26H29N3O10
• Molecular Weight: 543.53 g/mol
• Exact Mass: 543.19
• IUPAC Name: prop-2-enyl N-[9-carbamoyl-7-(dimethylamino)-1,6,10a-trihydroxy-5-methyl-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]carbamate
• SMILES: C=CCOC(=O)Nc1ccc2c(c1O)C(=O)C1C(=O)C3(O)C(=O)C(C(N)=O)C(=O)C(N(C)C)C3C(O)C1C2C
• InChI: InChI=1S/C26H29N3O10/c1-5-8-39-25(37)28-11-7-6-10-9(2)12-14(19(31)13(10)18(11)30)22(34)26(38)16(20(12)32)17(29(3)4)21(33)15(23(26)35)24(27)36/h5-7,9,12,14-17,20,30,32,38H,1,8H2,2-4H3,(H2,27,36)(H,28,37)
• InChIKey: LZNOLQXCPRIKSH-UHFFFAOYSA-N
• XLogP: -0.87
• TPSA: 213.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.53
LogP ≤ 5	-0.87
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-[9-carbamoyl-7-(dimethylamino)-1,6,10a-trihydroxy-5-methyl-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]carbamate?

The IUPAC name of prop-2-enyl N-[9-carbamoyl-7-(dimethylamino)-1,6,10a-trihydroxy-5-methyl-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]carbamate (CID 123703746) is prop-2-enyl N-[9-carbamoyl-7-(dimethylamino)-1,6,10a-trihydroxy-5-methyl-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]carbamate.

What is the SMILES notation for prop-2-enyl N-[9-carbamoyl-7-(dimethylamino)-1,6,10a-trihydroxy-5-methyl-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]carbamate?

The canonical SMILES for prop-2-enyl N-[9-carbamoyl-7-(dimethylamino)-1,6,10a-trihydroxy-5-methyl-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]carbamate is C=CCOC(=O)Nc1ccc2c(c1O)C(=O)C1C(=O)C3(O)C(=O)C(C(N)=O)C(=O)C(N(C)C)C3C(O)C1C2C.

What is the InChIKey of prop-2-enyl N-[9-carbamoyl-7-(dimethylamino)-1,6,10a-trihydroxy-5-methyl-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]carbamate?

The InChIKey is LZNOLQXCPRIKSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O10/c1-5-8-39-25(37)28-11-7-6-10-9(2)12-14(19(31)13(10)18(11)30)22(34)26(38)16(20(12)32)17(29(3)4)21(33)15(23(26)35)24(27)36/h5-7,9,12,14-17,20,30,32,38H,1,8H2,2-4H3,(H2,27,36)(H,28,37).

What are the key properties of prop-2-enyl N-[9-carbamoyl-7-(dimethylamino)-1,6,10a-trihydroxy-5-methyl-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]carbamate?

prop-2-enyl N-[9-carbamoyl-7-(dimethylamino)-1,6,10a-trihydroxy-5-methyl-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]carbamate has a molecular weight of 543.53 g/mol, XLogP of -0.87, 5 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl N-[9-carbamoyl-7-(dimethylamino)-1,6,10a-trihydroxy-5-methyl-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]carbamate is sourced from PubChem (CID 123703746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).