propan-2-yl 2-[[(5aR,6aS,10aS)-9-carbamoyl-4-(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methylamino]acetate

C27H33N3O9 — CID 91083105

About propan-2-yl 2-[[(5aR,6aS,10aS)-9-carbamoyl-4-(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methylamino]acetate

propan-2-yl 2-[[(5aR,6aS,10aS)-9-carbamoyl-4-(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methylamino]acetate (PubChem CID 91083105) has the molecular formula C27H33N3O9 and a molecular weight of 543.57 g/mol. Its IUPAC name is propan-2-yl 2-[[(5aR,6aS,10aS)-9-carbamoyl-4-(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methylamino]acetate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[(5aR,6aS,10aS)-9-carbamoyl-4-(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methylamino]acetate
• PubChem CID: 91083105
• Molecular Formula: C27H33N3O9
• Molecular Weight: 543.57 g/mol
• Exact Mass: 543.22
• IUPAC Name: propan-2-yl 2-[[(5aR,6aS,10aS)-9-carbamoyl-4-(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methylamino]acetate
• SMILES: CC(C)OC(=O)CNCc1cc(N(C)C)c2c(c1O)C(=O)C1C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)C[C@@H]3C[C@@H]1C2
• InChI: InChI=1S/C27H33N3O9/c1-11(2)39-18(32)10-29-9-13-7-16(30(3)4)15-6-12-5-14-8-17(31)21(26(28)37)25(36)27(14,38)24(35)19(12)23(34)20(15)22(13)33/h7,11-12,14,19,21,29,33,38H,5-6,8-10H2,1-4H3,(H2,28,37)/t12-,14+,19?,21?,27+/m1/s1
• InChIKey: UJZMRGWBRPKDTF-ASVQHLDYSA-N
• XLogP: -0.57
• TPSA: 193.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.57
LogP ≤ 5	-0.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[(5aR,6aS,10aS)-9-carbamoyl-4-(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methylamino]acetate?

The IUPAC name of propan-2-yl 2-[[(5aR,6aS,10aS)-9-carbamoyl-4-(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methylamino]acetate (CID 91083105) is propan-2-yl 2-[[(5aR,6aS,10aS)-9-carbamoyl-4-(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methylamino]acetate.

What is the SMILES notation for propan-2-yl 2-[[(5aR,6aS,10aS)-9-carbamoyl-4-(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methylamino]acetate?

The canonical SMILES for propan-2-yl 2-[[(5aR,6aS,10aS)-9-carbamoyl-4-(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methylamino]acetate is CC(C)OC(=O)CNCc1cc(N(C)C)c2c(c1O)C(=O)C1C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)C[C@@H]3C[C@@H]1C2.

What is the InChIKey of propan-2-yl 2-[[(5aR,6aS,10aS)-9-carbamoyl-4-(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methylamino]acetate?

The InChIKey is UJZMRGWBRPKDTF-ASVQHLDYSA-N. The full InChI is InChI=1S/C27H33N3O9/c1-11(2)39-18(32)10-29-9-13-7-16(30(3)4)15-6-12-5-14-8-17(31)21(26(28)37)25(36)27(14,38)24(35)19(12)23(34)20(15)22(13)33/h7,11-12,14,19,21,29,33,38H,5-6,8-10H2,1-4H3,(H2,28,37)/t12-,14+,19?,21?,27+/m1/s1.

What are the key properties of propan-2-yl 2-[[(5aR,6aS,10aS)-9-carbamoyl-4-(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methylamino]acetate?

propan-2-yl 2-[[(5aR,6aS,10aS)-9-carbamoyl-4-(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methylamino]acetate has a molecular weight of 543.57 g/mol, XLogP of -0.57, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[(5aR,6aS,10aS)-9-carbamoyl-4-(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methylamino]acetate is sourced from PubChem (CID 91083105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).