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

C36H49N3O9S — CID 54744046

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

[(4S,4aR,5S,5aR,6R,12aR)-2-carbamoyl-6-(cyclopentylsulfanylmethyl)-4-(dimethylamino)-9-[1-(dimethylamino)-2-methylpropan-2-yl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] propanoate (PubChem CID 54744046) has the molecular formula C36H49N3O9S and a molecular weight of 699.87 g/mol. Its IUPAC name is [(4S,4aR,5S,5aR,6R,12aR)-2-carbamoyl-6-(cyclopentylsulfanylmethyl)-4-(dimethylamino)-9-[1-(dimethylamino)-2-methylpropan-2-yl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] propanoate.

Molecular Properties

• Compound Name: [(4S,4aR,5S,5aR,6R,12aR)-2-carbamoyl-6-(cyclopentylsulfanylmethyl)-4-(dimethylamino)-9-[1-(dimethylamino)-2-methylpropan-2-yl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] propanoate
• PubChem CID: 54744046
• Molecular Formula: C36H49N3O9S
• Molecular Weight: 699.87 g/mol
• Exact Mass: 699.32
• IUPAC Name: [(4S,4aR,5S,5aR,6R,12aR)-2-carbamoyl-6-(cyclopentylsulfanylmethyl)-4-(dimethylamino)-9-[1-(dimethylamino)-2-methylpropan-2-yl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] propanoate
• SMILES: CCC(=O)O[C@H]1[C@H]2C(=C(O)c3c(ccc(C(C)(C)CN(C)C)c3O)[C@@H]2CSC2CCCC2)C(=O)[C@]2(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@H]12
• InChI: InChI=1S/C36H49N3O9S/c1-8-21(40)48-31-22-19(15-49-17-11-9-10-12-17)18-13-14-20(35(2,3)16-38(4)5)28(41)23(18)29(42)24(22)32(44)36(47)26(31)27(39(6)7)30(43)25(33(36)45)34(37)46/h13-14,17,19,22,26-27,31,41-42,45,47H,8-12,15-16H2,1-7H3,(H2,37,46)/t19-,22+,26+,27-,31-,36-/m0/s1
• InChIKey: MFHLUBGFRPUEKJ-BVIXQCNLSA-N
• XLogP: 2.95
• TPSA: 190.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.87
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(4S,4aR,5S,5aR,6R,12aR)-2-carbamoyl-6-(cyclopentylsulfanylmethyl)-4-(dimethylamino)-9-[1-(dimethylamino)-2-methylpropan-2-yl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] propanoate (CID 54744046) is [(4S,4aR,5S,5aR,6R,12aR)-2-carbamoyl-6-(cyclopentylsulfanylmethyl)-4-(dimethylamino)-9-[1-(dimethylamino)-2-methylpropan-2-yl]-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,4aR,5S,5aR,6R,12aR)-2-carbamoyl-6-(cyclopentylsulfanylmethyl)-4-(dimethylamino)-9-[1-(dimethylamino)-2-methylpropan-2-yl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] propanoate?

The canonical SMILES for [(4S,4aR,5S,5aR,6R,12aR)-2-carbamoyl-6-(cyclopentylsulfanylmethyl)-4-(dimethylamino)-9-[1-(dimethylamino)-2-methylpropan-2-yl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] propanoate is CCC(=O)O[C@H]1[C@H]2C(=C(O)c3c(ccc(C(C)(C)CN(C)C)c3O)[C@@H]2CSC2CCCC2)C(=O)[C@]2(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@H]12.

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

The InChIKey is MFHLUBGFRPUEKJ-BVIXQCNLSA-N. The full InChI is InChI=1S/C36H49N3O9S/c1-8-21(40)48-31-22-19(15-49-17-11-9-10-12-17)18-13-14-20(35(2,3)16-38(4)5)28(41)23(18)29(42)24(22)32(44)36(47)26(31)27(39(6)7)30(43)25(33(36)45)34(37)46/h13-14,17,19,22,26-27,31,41-42,45,47H,8-12,15-16H2,1-7H3,(H2,37,46)/t19-,22+,26+,27-,31-,36-/m0/s1.

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

[(4S,4aR,5S,5aR,6R,12aR)-2-carbamoyl-6-(cyclopentylsulfanylmethyl)-4-(dimethylamino)-9-[1-(dimethylamino)-2-methylpropan-2-yl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] propanoate has a molecular weight of 699.87 g/mol, XLogP of 2.95, 10 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S,4aR,5S,5aR,6R,12aR)-2-carbamoyl-6-(cyclopentylsulfanylmethyl)-4-(dimethylamino)-9-[1-(dimethylamino)-2-methylpropan-2-yl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] propanoate is sourced from PubChem (CID 54744046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).