(4S,12aR)-9-[[2-(tert-butylamino)-1-(hydroxyamino)ethylidene]amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C29H40N6O8 — CID 54735612

About (4S,12aR)-9-[[2-(tert-butylamino)-1-(hydroxyamino)ethylidene]amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,12aR)-9-[[2-(tert-butylamino)-1-(hydroxyamino)ethylidene]amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 54735612) has the molecular formula C29H40N6O8 and a molecular weight of 600.67 g/mol. Its IUPAC name is (4S,12aR)-9-[[2-(tert-butylamino)-1-(hydroxyamino)ethylidene]amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,12aR)-9-[[2-(tert-butylamino)-1-(hydroxyamino)ethylidene]amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 54735612
• Molecular Formula: C29H40N6O8
• Molecular Weight: 600.67 g/mol
• Exact Mass: 600.29
• IUPAC Name: (4S,12aR)-9-[[2-(tert-butylamino)-1-(hydroxyamino)ethylidene]amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CN(C)c1cc(/N=C(/CNC(C)(C)C)NO)c(O)c2c1CC1CC3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O
• InChI: InChI=1S/C29H40N6O8/c1-28(2,3)31-11-17(33-43)32-15-10-16(34(4)5)13-8-12-9-14-21(35(6)7)24(38)20(27(30)41)26(40)29(14,42)25(39)18(12)23(37)19(13)22(15)36/h10,12,14,21,31,36-37,40,42-43H,8-9,11H2,1-7H3,(H2,30,41)(H,32,33)/t12?,14?,21-,29-/m0/s1
• InChIKey: JUHFXAOUVCNOPF-LEZZQXDBSA-N
• XLogP: 0.43
• TPSA: 221.28 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	600.67
LogP ≤ 5	0.43
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4S,12aR)-9-[[2-(tert-butylamino)-1-(hydroxyamino)ethylidene]amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 54735612) is (4S,12aR)-9-[[2-(tert-butylamino)-1-(hydroxyamino)ethylidene]amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

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

The canonical SMILES for (4S,12aR)-9-[[2-(tert-butylamino)-1-(hydroxyamino)ethylidene]amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)c1cc(/N=C(/CNC(C)(C)C)NO)c(O)c2c1CC1CC3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O.

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

The InChIKey is JUHFXAOUVCNOPF-LEZZQXDBSA-N. The full InChI is InChI=1S/C29H40N6O8/c1-28(2,3)31-11-17(33-43)32-15-10-16(34(4)5)13-8-12-9-14-21(35(6)7)24(38)20(27(30)41)26(40)29(14,42)25(39)18(12)23(37)19(13)22(15)36/h10,12,14,21,31,36-37,40,42-43H,8-9,11H2,1-7H3,(H2,30,41)(H,32,33)/t12?,14?,21-,29-/m0/s1.

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

(4S,12aR)-9-[[2-(tert-butylamino)-1-(hydroxyamino)ethylidene]amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 600.67 g/mol, XLogP of 0.43, 6 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,12aR)-9-[[2-(tert-butylamino)-1-(hydroxyamino)ethylidene]amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 54735612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).