[(4S,12aR)-9-tert-butyl-6-(butylsulfanylmethyl)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] cyclohexanecarboxylate

C37H50N2O9S — CID 54686924

About [(4S,12aR)-9-tert-butyl-6-(butylsulfanylmethyl)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] cyclohexanecarboxylate

[(4S,12aR)-9-tert-butyl-6-(butylsulfanylmethyl)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] cyclohexanecarboxylate (PubChem CID 54686924) has the molecular formula C37H50N2O9S and a molecular weight of 698.88 g/mol. Its IUPAC name is [(4S,12aR)-9-tert-butyl-6-(butylsulfanylmethyl)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] cyclohexanecarboxylate.

Molecular Properties

• Compound Name: [(4S,12aR)-9-tert-butyl-6-(butylsulfanylmethyl)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] cyclohexanecarboxylate
• PubChem CID: 54686924
• Molecular Formula: C37H50N2O9S
• Molecular Weight: 698.88 g/mol
• Exact Mass: 698.32
• IUPAC Name: [(4S,12aR)-9-tert-butyl-6-(butylsulfanylmethyl)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] cyclohexanecarboxylate
• SMILES: CCCCSCC1c2ccc(C(C)(C)C)c(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C3C(OC(=O)C3CCCCC3)C21
• InChI: InChI=1S/C37H50N2O9S/c1-7-8-16-49-17-20-19-14-15-21(36(2,3)4)28(40)23(19)29(41)24-22(20)31(48-35(46)18-12-10-9-11-13-18)26-27(39(5)6)30(42)25(34(38)45)33(44)37(26,47)32(24)43/h14-15,18,20,22,26-27,31,40-41,44,47H,7-13,16-17H2,1-6H3,(H2,38,45)/t20?,22?,26?,27-,31?,37-/m0/s1
• InChIKey: OLTRPGAKWSKMID-QLUARVEPSA-N
• XLogP: 4.44
• TPSA: 187.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.88
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4S,12aR)-9-tert-butyl-6-(butylsulfanylmethyl)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] cyclohexanecarboxylate?

The IUPAC name of [(4S,12aR)-9-tert-butyl-6-(butylsulfanylmethyl)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] cyclohexanecarboxylate (CID 54686924) is [(4S,12aR)-9-tert-butyl-6-(butylsulfanylmethyl)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] cyclohexanecarboxylate.

What is the SMILES notation for [(4S,12aR)-9-tert-butyl-6-(butylsulfanylmethyl)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] cyclohexanecarboxylate?

The canonical SMILES for [(4S,12aR)-9-tert-butyl-6-(butylsulfanylmethyl)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] cyclohexanecarboxylate is CCCCSCC1c2ccc(C(C)(C)C)c(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C3C(OC(=O)C3CCCCC3)C21.

What is the InChIKey of [(4S,12aR)-9-tert-butyl-6-(butylsulfanylmethyl)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] cyclohexanecarboxylate?

The InChIKey is OLTRPGAKWSKMID-QLUARVEPSA-N. The full InChI is InChI=1S/C37H50N2O9S/c1-7-8-16-49-17-20-19-14-15-21(36(2,3)4)28(40)23(19)29(41)24-22(20)31(48-35(46)18-12-10-9-11-13-18)26-27(39(5)6)30(42)25(34(38)45)33(44)37(26,47)32(24)43/h14-15,18,20,22,26-27,31,40-41,44,47H,7-13,16-17H2,1-6H3,(H2,38,45)/t20?,22?,26?,27-,31?,37-/m0/s1.

What are the key properties of [(4S,12aR)-9-tert-butyl-6-(butylsulfanylmethyl)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] cyclohexanecarboxylate?

[(4S,12aR)-9-tert-butyl-6-(butylsulfanylmethyl)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] cyclohexanecarboxylate has a molecular weight of 698.88 g/mol, XLogP of 4.44, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S,12aR)-9-tert-butyl-6-(butylsulfanylmethyl)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] cyclohexanecarboxylate is sourced from PubChem (CID 54686924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).