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

C31H40N2O9S — CID 54686910

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

[(4S,12aR)-9-tert-butyl-2-carbamoyl-4-(dimethylamino)-6-(ethylsulfanylmethyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] propanoate (PubChem CID 54686910) has the molecular formula C31H40N2O9S and a molecular weight of 616.73 g/mol. Its IUPAC name is [(4S,12aR)-9-tert-butyl-2-carbamoyl-4-(dimethylamino)-6-(ethylsulfanylmethyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] propanoate.

Molecular Properties

• Compound Name: [(4S,12aR)-9-tert-butyl-2-carbamoyl-4-(dimethylamino)-6-(ethylsulfanylmethyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] propanoate
• PubChem CID: 54686910
• Molecular Formula: C31H40N2O9S
• Molecular Weight: 616.73 g/mol
• Exact Mass: 616.25
• IUPAC Name: [(4S,12aR)-9-tert-butyl-2-carbamoyl-4-(dimethylamino)-6-(ethylsulfanylmethyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] propanoate
• SMILES: CCSCC1c2ccc(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)CC)C21
• InChI: InChI=1S/C31H40N2O9S/c1-8-16(34)42-26-17-14(12-43-9-2)13-10-11-15(30(3,4)5)23(35)18(13)24(36)19(17)27(38)31(41)21(26)22(33(6)7)25(37)20(28(31)39)29(32)40/h10-11,14,17,21-22,26,35-36,39,41H,8-9,12H2,1-7H3,(H2,32,40)/t14?,17?,21?,22-,26?,31-/m0/s1
• InChIKey: BSGYPOWLVDAMLD-FLJXJTMHSA-N
• XLogP: 2.49
• TPSA: 187.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.73
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(4S,12aR)-9-tert-butyl-2-carbamoyl-4-(dimethylamino)-6-(ethylsulfanylmethyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] propanoate (CID 54686910) is [(4S,12aR)-9-tert-butyl-2-carbamoyl-4-(dimethylamino)-6-(ethylsulfanylmethyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] propanoate.

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

The canonical SMILES for [(4S,12aR)-9-tert-butyl-2-carbamoyl-4-(dimethylamino)-6-(ethylsulfanylmethyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] propanoate is CCSCC1c2ccc(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)CC)C21.

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

The InChIKey is BSGYPOWLVDAMLD-FLJXJTMHSA-N. The full InChI is InChI=1S/C31H40N2O9S/c1-8-16(34)42-26-17-14(12-43-9-2)13-10-11-15(30(3,4)5)23(35)18(13)24(36)19(17)27(38)31(41)21(26)22(33(6)7)25(37)20(28(31)39)29(32)40/h10-11,14,17,21-22,26,35-36,39,41H,8-9,12H2,1-7H3,(H2,32,40)/t14?,17?,21?,22-,26?,31-/m0/s1.

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

[(4S,12aR)-9-tert-butyl-2-carbamoyl-4-(dimethylamino)-6-(ethylsulfanylmethyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] propanoate has a molecular weight of 616.73 g/mol, XLogP of 2.49, 7 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-2-carbamoyl-4-(dimethylamino)-6-(ethylsulfanylmethyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] propanoate is sourced from PubChem (CID 54686910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).