(4S,4aS,5aR,11aS,12aR)-9-[[2-(tert-butylazaniumyl)acetyl]amino]-2-carbamoyl-7-(dimethylamino)-4-(dimethylazaniumyl)-10,11a,12a-trihydroxy-3,11,12-trioxo-4a,5,5a,6-tetrahydro-4H-tetracen-1-olate

C29H40N5O9+ — CID 122706448

IUPAC(4S,4aS,5aR,11aS,12aR)-9-[[2-(tert-butylazaniumyl)acetyl]amino]-2-carbamoyl-7-(dimethylamino)-4-(dimethylazaniumyl)-10,11a,12a-trihydroxy-3,11,12-trioxo-4a,5,5a,6-tetrahydro-4H-tetracen-1-olate
SMILESCN(C)c1cc(NC(=O)C[NH2+]C(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H]([NH+](C)C)C(=O)C(C(N)=O)=C([O-])[C@@]3(O)C(=O)[C@@]1(O)C2=O
InChIInChI=1S/C29H39N5O9/c1-27(2,3)31-11-17(35)32-15-10-16(33(4)5)13-8-12-9-14-20(34(6)7)22(37)19(25(30)40)24(39)29(14,43)26(41)28(12,42)23(38)18(13)21(15)36/h10,12,14,20,31,36,39,42-43H,8-9,11H2,1-7H3,(H2,30,40)(H,32,35)/p+1/t12-,14-,20-,28-,29+/m0/s1
InChIKeyDOGQITILNDNRKT-GAABGNNBSA-O
MW602.67 g/mol
LogP-4.64
Rot. Bonds6

About (4S,4aS,5aR,11aS,12aR)-9-[[2-(tert-butylazaniumyl)acetyl]amino]-2-carbamoyl-7-(dimethylamino)-4-(dimethylazaniumyl)-10,11a,12a-trihydroxy-3,11,12-trioxo-4a,5,5a,6-tetrahydro-4H-tetracen-1-olate

(4S,4aS,5aR,11aS,12aR)-9-[[2-(tert-butylazaniumyl)acetyl]amino]-2-carbamoyl-7-(dimethylamino)-4-(dimethylazaniumyl)-10,11a,12a-trihydroxy-3,11,12-trioxo-4a,5,5a,6-tetrahydro-4H-tetracen-1-olate (PubChem CID 122706448) has the molecular formula C29H40N5O9+ and a molecular weight of 602.67 g/mol. Its IUPAC name is (4S,4aS,5aR,11aS,12aR)-9-[[2-(tert-butylazaniumyl)acetyl]amino]-2-carbamoyl-7-(dimethylamino)-4-(dimethylazaniumyl)-10,11a,12a-trihydroxy-3,11,12-trioxo-4a,5,5a,6-tetrahydro-4H-tetracen-1-olate.

Molecular Properties

Compound Name(4S,4aS,5aR,11aS,12aR)-9-[[2-(tert-butylazaniumyl)acetyl]amino]-2-carbamoyl-7-(dimethylamino)-4-(dimethylazaniumyl)-10,11a,12a-trihydroxy-3,11,12-trioxo-4a,5,5a,6-tetrahydro-4H-tetracen-1-olate
PubChem CID122706448
Molecular FormulaC29H40N5O9+
Molecular Weight602.67 g/mol
Exact Mass602.28
IUPAC Name(4S,4aS,5aR,11aS,12aR)-9-[[2-(tert-butylazaniumyl)acetyl]amino]-2-carbamoyl-7-(dimethylamino)-4-(dimethylazaniumyl)-10,11a,12a-trihydroxy-3,11,12-trioxo-4a,5,5a,6-tetrahydro-4H-tetracen-1-olate
SMILESCN(C)c1cc(NC(=O)C[NH2+]C(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H]([NH+](C)C)C(=O)C(C(N)=O)=C([O-])[C@@]3(O)C(=O)[C@@]1(O)C2=O
InChIInChI=1S/C29H39N5O9/c1-27(2,3)31-11-17(35)32-15-10-16(33(4)5)13-8-12-9-14-20(34(6)7)22(37)19(25(30)40)24(39)29(14,43)26(41)28(12,42)23(38)18(13)21(15)36/h10,12,14,20,31,36,39,42-43H,8-9,11H2,1-7H3,(H2,30,40)(H,32,35)/p+1/t12-,14-,20-,28-,29+/m0/s1
InChIKeyDOGQITILNDNRKT-GAABGNNBSA-O
XLogP-4.64
TPSA231.44 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.67
LogP ≤ 5-4.64
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,11aS,12aR)-9-[[2-(tert-butylazaniumyl)acetyl]amino]-2-carbamoyl-7-(dimethylamino)-4-(dimethylazaniumyl)-10,11a,12a-trihydroxy-3,11,12-trioxo-4a,5,5a,6-tetrahydro-4H-tetracen-1-olate?
The IUPAC name of (4S,4aS,5aR,11aS,12aR)-9-[[2-(tert-butylazaniumyl)acetyl]amino]-2-carbamoyl-7-(dimethylamino)-4-(dimethylazaniumyl)-10,11a,12a-trihydroxy-3,11,12-trioxo-4a,5,5a,6-tetrahydro-4H-tetracen-1-olate (CID 122706448) is (4S,4aS,5aR,11aS,12aR)-9-[[2-(tert-butylazaniumyl)acetyl]amino]-2-carbamoyl-7-(dimethylamino)-4-(dimethylazaniumyl)-10,11a,12a-trihydroxy-3,11,12-trioxo-4a,5,5a,6-tetrahydro-4H-tetracen-1-olate.
What is the SMILES notation for (4S,4aS,5aR,11aS,12aR)-9-[[2-(tert-butylazaniumyl)acetyl]amino]-2-carbamoyl-7-(dimethylamino)-4-(dimethylazaniumyl)-10,11a,12a-trihydroxy-3,11,12-trioxo-4a,5,5a,6-tetrahydro-4H-tetracen-1-olate?
The canonical SMILES for (4S,4aS,5aR,11aS,12aR)-9-[[2-(tert-butylazaniumyl)acetyl]amino]-2-carbamoyl-7-(dimethylamino)-4-(dimethylazaniumyl)-10,11a,12a-trihydroxy-3,11,12-trioxo-4a,5,5a,6-tetrahydro-4H-tetracen-1-olate is CN(C)c1cc(NC(=O)C[NH2+]C(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H]([NH+](C)C)C(=O)C(C(N)=O)=C([O-])[C@@]3(O)C(=O)[C@@]1(O)C2=O.
What is the InChIKey of (4S,4aS,5aR,11aS,12aR)-9-[[2-(tert-butylazaniumyl)acetyl]amino]-2-carbamoyl-7-(dimethylamino)-4-(dimethylazaniumyl)-10,11a,12a-trihydroxy-3,11,12-trioxo-4a,5,5a,6-tetrahydro-4H-tetracen-1-olate?
The InChIKey is DOGQITILNDNRKT-GAABGNNBSA-O. The full InChI is InChI=1S/C29H39N5O9/c1-27(2,3)31-11-17(35)32-15-10-16(33(4)5)13-8-12-9-14-20(34(6)7)22(37)19(25(30)40)24(39)29(14,43)26(41)28(12,42)23(38)18(13)21(15)36/h10,12,14,20,31,36,39,42-43H,8-9,11H2,1-7H3,(H2,30,40)(H,32,35)/p+1/t12-,14-,20-,28-,29+/m0/s1.
What are the key properties of (4S,4aS,5aR,11aS,12aR)-9-[[2-(tert-butylazaniumyl)acetyl]amino]-2-carbamoyl-7-(dimethylamino)-4-(dimethylazaniumyl)-10,11a,12a-trihydroxy-3,11,12-trioxo-4a,5,5a,6-tetrahydro-4H-tetracen-1-olate?
(4S,4aS,5aR,11aS,12aR)-9-[[2-(tert-butylazaniumyl)acetyl]amino]-2-carbamoyl-7-(dimethylamino)-4-(dimethylazaniumyl)-10,11a,12a-trihydroxy-3,11,12-trioxo-4a,5,5a,6-tetrahydro-4H-tetracen-1-olate has a molecular weight of 602.67 g/mol, XLogP of -4.64, 6 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,11aS,12aR)-9-[[2-(tert-butylazaniumyl)acetyl]amino]-2-carbamoyl-7-(dimethylamino)-4-(dimethylazaniumyl)-10,11a,12a-trihydroxy-3,11,12-trioxo-4a,5,5a,6-tetrahydro-4H-tetracen-1-olate is sourced from PubChem (CID 122706448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).