[(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] 2-phenylacetate

C41H51N3O9S — CID 54744048

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] 2-phenylacetate

[(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] 2-phenylacetate (PubChem CID 54744048) has the molecular formula C41H51N3O9S and a molecular weight of 761.94 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] 2-phenylacetate.

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] 2-phenylacetate
• PubChem CID: 54744048
• Molecular Formula: C41H51N3O9S
• Molecular Weight: 761.94 g/mol
• Exact Mass: 761.33
• 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] 2-phenylacetate
• SMILES: CN(C)CC(C)(C)c1ccc2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](OC(=O)Cc3ccccc3)[C@@H]1[C@H]2CSC1CCCC1
• InChI: InChI=1S/C41H51N3O9S/c1-40(2,20-43(3)4)25-17-16-23-24(19-54-22-14-10-11-15-22)27-29(34(47)28(23)33(25)46)37(49)41(52)31(32(44(5)6)35(48)30(38(41)50)39(42)51)36(27)53-26(45)18-21-12-8-7-9-13-21/h7-9,12-13,16-17,22,24,27,31-32,36,46-47,50,52H,10-11,14-15,18-20H2,1-6H3,(H2,42,51)/t24-,27+,31+,32-,36-,41-/m0/s1
• InChIKey: HWECUXRDLBAKCM-NGUQOSHYSA-N
• XLogP: 3.78
• TPSA: 190.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.94
LogP ≤ 5	3.78
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] 2-phenylacetate?

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] 2-phenylacetate (CID 54744048) 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] 2-phenylacetate.

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] 2-phenylacetate?

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] 2-phenylacetate is CN(C)CC(C)(C)c1ccc2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](OC(=O)Cc3ccccc3)[C@@H]1[C@H]2CSC1CCCC1.

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] 2-phenylacetate?

The InChIKey is HWECUXRDLBAKCM-NGUQOSHYSA-N. The full InChI is InChI=1S/C41H51N3O9S/c1-40(2,20-43(3)4)25-17-16-23-24(19-54-22-14-10-11-15-22)27-29(34(47)28(23)33(25)46)37(49)41(52)31(32(44(5)6)35(48)30(38(41)50)39(42)51)36(27)53-26(45)18-21-12-8-7-9-13-21/h7-9,12-13,16-17,22,24,27,31-32,36,46-47,50,52H,10-11,14-15,18-20H2,1-6H3,(H2,42,51)/t24-,27+,31+,32-,36-,41-/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] 2-phenylacetate?

[(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] 2-phenylacetate has a molecular weight of 761.94 g/mol, XLogP of 3.78, 11 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] 2-phenylacetate is sourced from PubChem (CID 54744048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).