2-[(6aR,10S,10aS,11aS)-3-tert-butyl-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-10a,11a-dimethyl-6,9-dioxo-11,12-dihydro-10H-tetracen-1-yl]-2-aminoacetic acid

C29H37N3O9 — CID 140505662

About 2-[(6aR,10S,10aS,11aS)-3-tert-butyl-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-10a,11a-dimethyl-6,9-dioxo-11,12-dihydro-10H-tetracen-1-yl]-2-aminoacetic acid

2-[(6aR,10S,10aS,11aS)-3-tert-butyl-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-10a,11a-dimethyl-6,9-dioxo-11,12-dihydro-10H-tetracen-1-yl]-2-aminoacetic acid (PubChem CID 140505662) has the molecular formula C29H37N3O9 and a molecular weight of 571.63 g/mol. Its IUPAC name is 2-[(6aR,10S,10aS,11aS)-3-tert-butyl-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-10a,11a-dimethyl-6,9-dioxo-11,12-dihydro-10H-tetracen-1-yl]-2-aminoacetic acid.

Molecular Properties

• Compound Name: 2-[(6aR,10S,10aS,11aS)-3-tert-butyl-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-10a,11a-dimethyl-6,9-dioxo-11,12-dihydro-10H-tetracen-1-yl]-2-aminoacetic acid
• PubChem CID: 140505662
• Molecular Formula: C29H37N3O9
• Molecular Weight: 571.63 g/mol
• Exact Mass: 571.25
• IUPAC Name: 2-[(6aR,10S,10aS,11aS)-3-tert-butyl-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-10a,11a-dimethyl-6,9-dioxo-11,12-dihydro-10H-tetracen-1-yl]-2-aminoacetic acid
• SMILES: CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)c(C(C)(C)C)cc(C(N)C(=O)O)c4C[C@@]3(C)C[C@@]12C
• InChI: InChI=1S/C29H37N3O9/c1-26(2,3)13-8-11(17(30)25(39)40)12-9-27(4)10-28(5)21(32(6)7)20(35)15(24(31)38)22(36)29(28,41)23(37)16(27)19(34)14(12)18(13)33/h8,17,21,33-34,36,41H,9-10,30H2,1-7H3,(H2,31,38)(H,39,40)/t17?,21-,27+,28+,29-/m1/s1
• InChIKey: MLABZEGLIWULDS-MUIXHXGNSA-N
• XLogP: 1.13
• TPSA: 224.71 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.63
LogP ≤ 5	1.13
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(6aR,10S,10aS,11aS)-3-tert-butyl-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-10a,11a-dimethyl-6,9-dioxo-11,12-dihydro-10H-tetracen-1-yl]-2-aminoacetic acid?

The IUPAC name of 2-[(6aR,10S,10aS,11aS)-3-tert-butyl-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-10a,11a-dimethyl-6,9-dioxo-11,12-dihydro-10H-tetracen-1-yl]-2-aminoacetic acid (CID 140505662) is 2-[(6aR,10S,10aS,11aS)-3-tert-butyl-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-10a,11a-dimethyl-6,9-dioxo-11,12-dihydro-10H-tetracen-1-yl]-2-aminoacetic acid.

What is the SMILES notation for 2-[(6aR,10S,10aS,11aS)-3-tert-butyl-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-10a,11a-dimethyl-6,9-dioxo-11,12-dihydro-10H-tetracen-1-yl]-2-aminoacetic acid?

The canonical SMILES for 2-[(6aR,10S,10aS,11aS)-3-tert-butyl-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-10a,11a-dimethyl-6,9-dioxo-11,12-dihydro-10H-tetracen-1-yl]-2-aminoacetic acid is CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)c(C(C)(C)C)cc(C(N)C(=O)O)c4C[C@@]3(C)C[C@@]12C.

What is the InChIKey of 2-[(6aR,10S,10aS,11aS)-3-tert-butyl-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-10a,11a-dimethyl-6,9-dioxo-11,12-dihydro-10H-tetracen-1-yl]-2-aminoacetic acid?

The InChIKey is MLABZEGLIWULDS-MUIXHXGNSA-N. The full InChI is InChI=1S/C29H37N3O9/c1-26(2,3)13-8-11(17(30)25(39)40)12-9-27(4)10-28(5)21(32(6)7)20(35)15(24(31)38)22(36)29(28,41)23(37)16(27)19(34)14(12)18(13)33/h8,17,21,33-34,36,41H,9-10,30H2,1-7H3,(H2,31,38)(H,39,40)/t17?,21-,27+,28+,29-/m1/s1.

What are the key properties of 2-[(6aR,10S,10aS,11aS)-3-tert-butyl-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-10a,11a-dimethyl-6,9-dioxo-11,12-dihydro-10H-tetracen-1-yl]-2-aminoacetic acid?

2-[(6aR,10S,10aS,11aS)-3-tert-butyl-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-10a,11a-dimethyl-6,9-dioxo-11,12-dihydro-10H-tetracen-1-yl]-2-aminoacetic acid has a molecular weight of 571.63 g/mol, XLogP of 1.13, 4 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6aR,10S,10aS,11aS)-3-tert-butyl-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-10a,11a-dimethyl-6,9-dioxo-11,12-dihydro-10H-tetracen-1-yl]-2-aminoacetic acid is sourced from PubChem (CID 140505662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).