(4S,4aS,5aR,6R,12aR)-9-[[2-(tert-butylamino)acetyl]amino]-4-(dimethylamino)-6-ethyl-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C29H37FN4O8 — CID 59293056

About (4S,4aS,5aR,6R,12aR)-9-[[2-(tert-butylamino)acetyl]amino]-4-(dimethylamino)-6-ethyl-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,4aS,5aR,6R,12aR)-9-[[2-(tert-butylamino)acetyl]amino]-4-(dimethylamino)-6-ethyl-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 59293056) has the molecular formula C29H37FN4O8 and a molecular weight of 588.63 g/mol. Its IUPAC name is (4S,4aS,5aR,6R,12aR)-9-[[2-(tert-butylamino)acetyl]amino]-4-(dimethylamino)-6-ethyl-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,6R,12aR)-9-[[2-(tert-butylamino)acetyl]amino]-4-(dimethylamino)-6-ethyl-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 59293056
• Molecular Formula: C29H37FN4O8
• Molecular Weight: 588.63 g/mol
• Exact Mass: 588.26
• IUPAC Name: (4S,4aS,5aR,6R,12aR)-9-[[2-(tert-butylamino)acetyl]amino]-4-(dimethylamino)-6-ethyl-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CC[C@H]1c2c(F)cc(NC(=O)CNC(C)(C)C)c(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]21
• InChI: InChI=1S/C29H37FN4O8/c1-7-11-12-8-13-21(34(5)6)24(38)20(27(31)41)26(40)29(13,42)25(39)18(12)23(37)19-17(11)14(30)9-15(22(19)36)33-16(35)10-32-28(2,3)4/h9,11-13,21,32,36-37,40,42H,7-8,10H2,1-6H3,(H2,31,41)(H,33,35)/t11-,12-,13+,21+,29+/m1/s1
• InChIKey: UPRKWQMPDMVFQQ-SUCLRGSQSA-N
• XLogP: 1.38
• TPSA: 202.52 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.63
LogP ≤ 5	1.38
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,6R,12aR)-9-[[2-(tert-butylamino)acetyl]amino]-4-(dimethylamino)-6-ethyl-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR,6R,12aR)-9-[[2-(tert-butylamino)acetyl]amino]-4-(dimethylamino)-6-ethyl-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 59293056) is (4S,4aS,5aR,6R,12aR)-9-[[2-(tert-butylamino)acetyl]amino]-4-(dimethylamino)-6-ethyl-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4S,4aS,5aR,6R,12aR)-9-[[2-(tert-butylamino)acetyl]amino]-4-(dimethylamino)-6-ethyl-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aR,6R,12aR)-9-[[2-(tert-butylamino)acetyl]amino]-4-(dimethylamino)-6-ethyl-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CC[C@H]1c2c(F)cc(NC(=O)CNC(C)(C)C)c(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]21.

What is the InChIKey of (4S,4aS,5aR,6R,12aR)-9-[[2-(tert-butylamino)acetyl]amino]-4-(dimethylamino)-6-ethyl-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is UPRKWQMPDMVFQQ-SUCLRGSQSA-N. The full InChI is InChI=1S/C29H37FN4O8/c1-7-11-12-8-13-21(34(5)6)24(38)20(27(31)41)26(40)29(13,42)25(39)18(12)23(37)19-17(11)14(30)9-15(22(19)36)33-16(35)10-32-28(2,3)4/h9,11-13,21,32,36-37,40,42H,7-8,10H2,1-6H3,(H2,31,41)(H,33,35)/t11-,12-,13+,21+,29+/m1/s1.

What are the key properties of (4S,4aS,5aR,6R,12aR)-9-[[2-(tert-butylamino)acetyl]amino]-4-(dimethylamino)-6-ethyl-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4S,4aS,5aR,6R,12aR)-9-[[2-(tert-butylamino)acetyl]amino]-4-(dimethylamino)-6-ethyl-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 588.63 g/mol, XLogP of 1.38, 6 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,6R,12aR)-9-[[2-(tert-butylamino)acetyl]amino]-4-(dimethylamino)-6-ethyl-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 59293056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).