[(1S,4aR,11aR,12aR)-3-(acetylcarbamoyl)-8-[[2-(tert-butylamino)acetyl]amino]-1,10-bis(dimethylamino)-6-hydroxy-7-methoxy-4a-methyl-4,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-2-yl] acetate

C35H47N5O9 — CID 163782203

About [(1S,4aR,11aR,12aR)-3-(acetylcarbamoyl)-8-[[2-(tert-butylamino)acetyl]amino]-1,10-bis(dimethylamino)-6-hydroxy-7-methoxy-4a-methyl-4,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-2-yl] acetate

[(1S,4aR,11aR,12aR)-3-(acetylcarbamoyl)-8-[[2-(tert-butylamino)acetyl]amino]-1,10-bis(dimethylamino)-6-hydroxy-7-methoxy-4a-methyl-4,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-2-yl] acetate (PubChem CID 163782203) has the molecular formula C35H47N5O9 and a molecular weight of 681.79 g/mol. Its IUPAC name is [(1S,4aR,11aR,12aR)-3-(acetylcarbamoyl)-8-[[2-(tert-butylamino)acetyl]amino]-1,10-bis(dimethylamino)-6-hydroxy-7-methoxy-4a-methyl-4,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-2-yl] acetate.

Molecular Properties

• Compound Name: [(1S,4aR,11aR,12aR)-3-(acetylcarbamoyl)-8-[[2-(tert-butylamino)acetyl]amino]-1,10-bis(dimethylamino)-6-hydroxy-7-methoxy-4a-methyl-4,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-2-yl] acetate
• PubChem CID: 163782203
• Molecular Formula: C35H47N5O9
• Molecular Weight: 681.79 g/mol
• Exact Mass: 681.34
• IUPAC Name: [(1S,4aR,11aR,12aR)-3-(acetylcarbamoyl)-8-[[2-(tert-butylamino)acetyl]amino]-1,10-bis(dimethylamino)-6-hydroxy-7-methoxy-4a-methyl-4,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-2-yl] acetate
• SMILES: COc1c(NC(=O)CNC(C)(C)C)cc(N(C)C)c2c1C(O)=C1C(=O)[C@]3(C)C(=O)C(C(=O)NC(C)=O)=C(OC(C)=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2
• InChI: InChI=1S/C35H47N5O9/c1-16(41)37-33(47)26-30(49-17(2)42)27(40(9)10)20-13-18-12-19-22(39(7)8)14-21(38-23(43)15-36-34(3,4)5)29(48-11)25(19)28(44)24(18)31(45)35(20,6)32(26)46/h14,18,20,27,36,44H,12-13,15H2,1-11H3,(H,38,43)(H,37,41,47)/t18-,20-,27-,35+/m0/s1
• InChIKey: VCNUZUQHFHXVIQ-RTUPURIISA-N
• XLogP: 2.12
• TPSA: 183.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.79
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,4aR,11aR,12aR)-3-(acetylcarbamoyl)-8-[[2-(tert-butylamino)acetyl]amino]-1,10-bis(dimethylamino)-6-hydroxy-7-methoxy-4a-methyl-4,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-2-yl] acetate?

The IUPAC name of [(1S,4aR,11aR,12aR)-3-(acetylcarbamoyl)-8-[[2-(tert-butylamino)acetyl]amino]-1,10-bis(dimethylamino)-6-hydroxy-7-methoxy-4a-methyl-4,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-2-yl] acetate (CID 163782203) is [(1S,4aR,11aR,12aR)-3-(acetylcarbamoyl)-8-[[2-(tert-butylamino)acetyl]amino]-1,10-bis(dimethylamino)-6-hydroxy-7-methoxy-4a-methyl-4,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-2-yl] acetate.

What is the SMILES notation for [(1S,4aR,11aR,12aR)-3-(acetylcarbamoyl)-8-[[2-(tert-butylamino)acetyl]amino]-1,10-bis(dimethylamino)-6-hydroxy-7-methoxy-4a-methyl-4,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-2-yl] acetate?

The canonical SMILES for [(1S,4aR,11aR,12aR)-3-(acetylcarbamoyl)-8-[[2-(tert-butylamino)acetyl]amino]-1,10-bis(dimethylamino)-6-hydroxy-7-methoxy-4a-methyl-4,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-2-yl] acetate is COc1c(NC(=O)CNC(C)(C)C)cc(N(C)C)c2c1C(O)=C1C(=O)[C@]3(C)C(=O)C(C(=O)NC(C)=O)=C(OC(C)=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2.

What is the InChIKey of [(1S,4aR,11aR,12aR)-3-(acetylcarbamoyl)-8-[[2-(tert-butylamino)acetyl]amino]-1,10-bis(dimethylamino)-6-hydroxy-7-methoxy-4a-methyl-4,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-2-yl] acetate?

The InChIKey is VCNUZUQHFHXVIQ-RTUPURIISA-N. The full InChI is InChI=1S/C35H47N5O9/c1-16(41)37-33(47)26-30(49-17(2)42)27(40(9)10)20-13-18-12-19-22(39(7)8)14-21(38-23(43)15-36-34(3,4)5)29(48-11)25(19)28(44)24(18)31(45)35(20,6)32(26)46/h14,18,20,27,36,44H,12-13,15H2,1-11H3,(H,38,43)(H,37,41,47)/t18-,20-,27-,35+/m0/s1.

What are the key properties of [(1S,4aR,11aR,12aR)-3-(acetylcarbamoyl)-8-[[2-(tert-butylamino)acetyl]amino]-1,10-bis(dimethylamino)-6-hydroxy-7-methoxy-4a-methyl-4,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-2-yl] acetate?

[(1S,4aR,11aR,12aR)-3-(acetylcarbamoyl)-8-[[2-(tert-butylamino)acetyl]amino]-1,10-bis(dimethylamino)-6-hydroxy-7-methoxy-4a-methyl-4,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-2-yl] acetate has a molecular weight of 681.79 g/mol, XLogP of 2.12, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4aR,11aR,12aR)-3-(acetylcarbamoyl)-8-[[2-(tert-butylamino)acetyl]amino]-1,10-bis(dimethylamino)-6-hydroxy-7-methoxy-4a-methyl-4,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-2-yl] acetate is sourced from PubChem (CID 163782203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).