(4S,4aS,5aR,12aS)-9-[(2-chloroacetyl)carbamoylamino]-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide

C26H32ClN5O9 — CID 123801570

About (4S,4aS,5aR,12aS)-9-[(2-chloroacetyl)carbamoylamino]-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide

(4S,4aS,5aR,12aS)-9-[(2-chloroacetyl)carbamoylamino]-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide (PubChem CID 123801570) has the molecular formula C26H32ClN5O9 and a molecular weight of 594.02 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-9-[(2-chloroacetyl)carbamoylamino]-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aS)-9-[(2-chloroacetyl)carbamoylamino]-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
• PubChem CID: 123801570
• Molecular Formula: C26H32ClN5O9
• Molecular Weight: 594.02 g/mol
• Exact Mass: 593.19
• IUPAC Name: (4S,4aS,5aR,12aS)-9-[(2-chloroacetyl)carbamoylamino]-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
• SMILES: CN(C)c1cc(NC(=O)NC(=O)CCl)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O
• InChI: InChI=1S/C26H32ClN5O9/c1-31(2)13-7-12(29-25(40)30-14(33)8-27)19(34)16-10(13)5-9-6-11-18(32(3)4)21(36)17(24(28)39)23(38)26(11,41)22(37)15(9)20(16)35/h7,9,11,15,17-18,21,34,36,41H,5-6,8H2,1-4H3,(H2,28,39)(H2,29,30,33,40)/t9-,11-,15?,17?,18-,21?,26-/m0/s1
• InChIKey: VXHOXMFARJFRIU-ICKQMQFSSA-N
• XLogP: -1.39
• TPSA: 219.67 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	594.02
LogP ≤ 5	-1.39
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aS)-9-[(2-chloroacetyl)carbamoylamino]-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR,12aS)-9-[(2-chloroacetyl)carbamoylamino]-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide (CID 123801570) is (4S,4aS,5aR,12aS)-9-[(2-chloroacetyl)carbamoylamino]-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide.

What is the SMILES notation for (4S,4aS,5aR,12aS)-9-[(2-chloroacetyl)carbamoylamino]-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aR,12aS)-9-[(2-chloroacetyl)carbamoylamino]-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide is CN(C)c1cc(NC(=O)NC(=O)CCl)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O.

What is the InChIKey of (4S,4aS,5aR,12aS)-9-[(2-chloroacetyl)carbamoylamino]-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide?

The InChIKey is VXHOXMFARJFRIU-ICKQMQFSSA-N. The full InChI is InChI=1S/C26H32ClN5O9/c1-31(2)13-7-12(29-25(40)30-14(33)8-27)19(34)16-10(13)5-9-6-11-18(32(3)4)21(36)17(24(28)39)23(38)26(11,41)22(37)15(9)20(16)35/h7,9,11,15,17-18,21,34,36,41H,5-6,8H2,1-4H3,(H2,28,39)(H2,29,30,33,40)/t9-,11-,15?,17?,18-,21?,26-/m0/s1.

What are the key properties of (4S,4aS,5aR,12aS)-9-[(2-chloroacetyl)carbamoylamino]-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide?

(4S,4aS,5aR,12aS)-9-[(2-chloroacetyl)carbamoylamino]-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide has a molecular weight of 594.02 g/mol, XLogP of -1.39, 5 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aS)-9-[(2-chloroacetyl)carbamoylamino]-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide is sourced from PubChem (CID 123801570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).