methyl 3-[(5aR,6aS,7R,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]prop-2-ynoate

C27H29N3O9 — CID 91017562

About methyl 3-[(5aR,6aS,7R,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]prop-2-ynoate

methyl 3-[(5aR,6aS,7R,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]prop-2-ynoate (PubChem CID 91017562) has the molecular formula C27H29N3O9 and a molecular weight of 539.54 g/mol. Its IUPAC name is methyl 3-[(5aR,6aS,7R,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]prop-2-ynoate.

Molecular Properties

• Compound Name: methyl 3-[(5aR,6aS,7R,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]prop-2-ynoate
• PubChem CID: 91017562
• Molecular Formula: C27H29N3O9
• Molecular Weight: 539.54 g/mol
• Exact Mass: 539.19
• IUPAC Name: methyl 3-[(5aR,6aS,7R,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]prop-2-ynoate
• SMILES: COC(=O)C#Cc1cc(N(C)C)c2c(c1O)C(=O)C1C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)[C@H](N(C)C)[C@@H]3C[C@@H]1C2
• InChI: InChI=1S/C27H29N3O9/c1-29(2)15-10-11(6-7-16(31)39-5)21(32)18-13(15)8-12-9-14-20(30(3)4)23(34)19(26(28)37)25(36)27(14,38)24(35)17(12)22(18)33/h10,12,14,17,19-20,32,38H,8-9H2,1-5H3,(H2,28,37)/t12-,14-,17?,19?,20+,27-/m0/s1
• InChIKey: AUYBOIIEUWWQBL-IVHNLTBJSA-N
• XLogP: -1.54
• TPSA: 184.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.54
LogP ≤ 5	-1.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5aR,6aS,7R,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]prop-2-ynoate?

The IUPAC name of methyl 3-[(5aR,6aS,7R,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]prop-2-ynoate (CID 91017562) is methyl 3-[(5aR,6aS,7R,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]prop-2-ynoate.

What is the SMILES notation for methyl 3-[(5aR,6aS,7R,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]prop-2-ynoate?

The canonical SMILES for methyl 3-[(5aR,6aS,7R,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]prop-2-ynoate is COC(=O)C#Cc1cc(N(C)C)c2c(c1O)C(=O)C1C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)[C@H](N(C)C)[C@@H]3C[C@@H]1C2.

What is the InChIKey of methyl 3-[(5aR,6aS,7R,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]prop-2-ynoate?

The InChIKey is AUYBOIIEUWWQBL-IVHNLTBJSA-N. The full InChI is InChI=1S/C27H29N3O9/c1-29(2)15-10-11(6-7-16(31)39-5)21(32)18-13(15)8-12-9-14-20(30(3)4)23(34)19(26(28)37)25(36)27(14,38)24(35)17(12)22(18)33/h10,12,14,17,19-20,32,38H,8-9H2,1-5H3,(H2,28,37)/t12-,14-,17?,19?,20+,27-/m0/s1.

What are the key properties of methyl 3-[(5aR,6aS,7R,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]prop-2-ynoate?

methyl 3-[(5aR,6aS,7R,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]prop-2-ynoate has a molecular weight of 539.54 g/mol, XLogP of -1.54, 3 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(5aR,6aS,7R,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]prop-2-ynoate is sourced from PubChem (CID 91017562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).