but-3-enyl N-[[(5aS,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-5a,6a-dimethyl-8,10,11,12-tetraoxo-5,6,7,11a-tetrahydrotetracen-2-yl]methyl]carbamate

C31H40N4O9 — CID 90691336

About but-3-enyl N-[[(5aS,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-5a,6a-dimethyl-8,10,11,12-tetraoxo-5,6,7,11a-tetrahydrotetracen-2-yl]methyl]carbamate

but-3-enyl N-[[(5aS,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-5a,6a-dimethyl-8,10,11,12-tetraoxo-5,6,7,11a-tetrahydrotetracen-2-yl]methyl]carbamate (PubChem CID 90691336) has the molecular formula C31H40N4O9 and a molecular weight of 612.68 g/mol. Its IUPAC name is but-3-enyl N-[[(5aS,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-5a,6a-dimethyl-8,10,11,12-tetraoxo-5,6,7,11a-tetrahydrotetracen-2-yl]methyl]carbamate.

Molecular Properties

• Compound Name: but-3-enyl N-[[(5aS,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-5a,6a-dimethyl-8,10,11,12-tetraoxo-5,6,7,11a-tetrahydrotetracen-2-yl]methyl]carbamate
• PubChem CID: 90691336
• Molecular Formula: C31H40N4O9
• Molecular Weight: 612.68 g/mol
• Exact Mass: 612.28
• IUPAC Name: but-3-enyl N-[[(5aS,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-5a,6a-dimethyl-8,10,11,12-tetraoxo-5,6,7,11a-tetrahydrotetracen-2-yl]methyl]carbamate
• SMILES: C=CCCOC(=O)NCc1cc(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@]3(C)C[C@]1(C)C2
• InChI: InChI=1S/C31H40N4O9/c1-8-9-10-44-28(42)33-13-15-11-17(34(4)5)16-12-29(2)14-30(3)24(35(6)7)23(38)19(27(32)41)25(39)31(30,43)26(40)20(29)22(37)18(16)21(15)36/h8,11,19-20,24,36,43H,1,9-10,12-14H2,2-7H3,(H2,32,41)(H,33,42)/t19?,20?,24-,29+,30+,31-/m1/s1
• InChIKey: STWZGOLCHXUIJO-AVYKLXCYSA-N
• XLogP: 0.52
• TPSA: 196.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.68
LogP ≤ 5	0.52
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of but-3-enyl N-[[(5aS,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-5a,6a-dimethyl-8,10,11,12-tetraoxo-5,6,7,11a-tetrahydrotetracen-2-yl]methyl]carbamate?

The IUPAC name of but-3-enyl N-[[(5aS,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-5a,6a-dimethyl-8,10,11,12-tetraoxo-5,6,7,11a-tetrahydrotetracen-2-yl]methyl]carbamate (CID 90691336) is but-3-enyl N-[[(5aS,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-5a,6a-dimethyl-8,10,11,12-tetraoxo-5,6,7,11a-tetrahydrotetracen-2-yl]methyl]carbamate.

What is the SMILES notation for but-3-enyl N-[[(5aS,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-5a,6a-dimethyl-8,10,11,12-tetraoxo-5,6,7,11a-tetrahydrotetracen-2-yl]methyl]carbamate?

The canonical SMILES for but-3-enyl N-[[(5aS,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-5a,6a-dimethyl-8,10,11,12-tetraoxo-5,6,7,11a-tetrahydrotetracen-2-yl]methyl]carbamate is C=CCCOC(=O)NCc1cc(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@]3(C)C[C@]1(C)C2.

What is the InChIKey of but-3-enyl N-[[(5aS,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-5a,6a-dimethyl-8,10,11,12-tetraoxo-5,6,7,11a-tetrahydrotetracen-2-yl]methyl]carbamate?

The InChIKey is STWZGOLCHXUIJO-AVYKLXCYSA-N. The full InChI is InChI=1S/C31H40N4O9/c1-8-9-10-44-28(42)33-13-15-11-17(34(4)5)16-12-29(2)14-30(3)24(35(6)7)23(38)19(27(32)41)25(39)31(30,43)26(40)20(29)22(37)18(16)21(15)36/h8,11,19-20,24,36,43H,1,9-10,12-14H2,2-7H3,(H2,32,41)(H,33,42)/t19?,20?,24-,29+,30+,31-/m1/s1.

What are the key properties of but-3-enyl N-[[(5aS,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-5a,6a-dimethyl-8,10,11,12-tetraoxo-5,6,7,11a-tetrahydrotetracen-2-yl]methyl]carbamate?

but-3-enyl N-[[(5aS,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-5a,6a-dimethyl-8,10,11,12-tetraoxo-5,6,7,11a-tetrahydrotetracen-2-yl]methyl]carbamate has a molecular weight of 612.68 g/mol, XLogP of 0.52, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for but-3-enyl N-[[(5aS,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-5a,6a-dimethyl-8,10,11,12-tetraoxo-5,6,7,11a-tetrahydrotetracen-2-yl]methyl]carbamate is sourced from PubChem (CID 90691336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).