S-phenyl N-[(5aS,6aS,7R,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamothioate

C30H32N4O8S — CID 137476498

About S-phenyl N-[(5aS,6aS,7R,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamothioate

S-phenyl N-[(5aS,6aS,7R,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamothioate (PubChem CID 137476498) has the molecular formula C30H32N4O8S and a molecular weight of 608.67 g/mol. Its IUPAC name is S-phenyl N-[(5aS,6aS,7R,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamothioate.

Molecular Properties

• Compound Name: S-phenyl N-[(5aS,6aS,7R,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamothioate
• PubChem CID: 137476498
• Molecular Formula: C30H32N4O8S
• Molecular Weight: 608.67 g/mol
• Exact Mass: 608.19
• IUPAC Name: S-phenyl N-[(5aS,6aS,7R,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamothioate
• SMILES: CN(C)c1cc(NC(=O)Sc2ccccc2)c(O)c2c1C[C@@H]1C[C@H]3[C@@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@]3(O)C(=O)C1=C2O
• InChI: InChI=1S/C30H32N4O8S/c1-33(2)18-12-17(32-29(41)43-14-8-6-5-7-9-14)23(35)20-15(18)10-13-11-16-22(34(3)4)25(37)21(28(31)40)27(39)30(16,42)26(38)19(13)24(20)36/h5-9,12-13,16,22,35-36,39,42H,10-11H2,1-4H3,(H2,31,40)(H,32,41)/t13-,16+,22-,30-/m1/s1
• InChIKey: BYYNWOMTUWWOAH-BYFPVHRUSA-N
• XLogP: 2.35
• TPSA: 193.73 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	608.67
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of S-phenyl N-[(5aS,6aS,7R,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamothioate?

The IUPAC name of S-phenyl N-[(5aS,6aS,7R,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamothioate (CID 137476498) is S-phenyl N-[(5aS,6aS,7R,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamothioate.

What is the SMILES notation for S-phenyl N-[(5aS,6aS,7R,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamothioate?

The canonical SMILES for S-phenyl N-[(5aS,6aS,7R,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamothioate is CN(C)c1cc(NC(=O)Sc2ccccc2)c(O)c2c1C[C@@H]1C[C@H]3[C@@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@]3(O)C(=O)C1=C2O.

What is the InChIKey of S-phenyl N-[(5aS,6aS,7R,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamothioate?

The InChIKey is BYYNWOMTUWWOAH-BYFPVHRUSA-N. The full InChI is InChI=1S/C30H32N4O8S/c1-33(2)18-12-17(32-29(41)43-14-8-6-5-7-9-14)23(35)20-15(18)10-13-11-16-22(34(3)4)25(37)21(28(31)40)27(39)30(16,42)26(38)19(13)24(20)36/h5-9,12-13,16,22,35-36,39,42H,10-11H2,1-4H3,(H2,31,40)(H,32,41)/t13-,16+,22-,30-/m1/s1.

What are the key properties of S-phenyl N-[(5aS,6aS,7R,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamothioate?

S-phenyl N-[(5aS,6aS,7R,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamothioate has a molecular weight of 608.67 g/mol, XLogP of 2.35, 5 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for S-phenyl N-[(5aS,6aS,7R,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamothioate is sourced from PubChem (CID 137476498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).