(4S,12aR)-9-amino-7-[butan-2-yl(propan-2-yl)amino]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;sulfuric acid

C28H40N4O11S — CID 67782854

About (4S,12aR)-9-amino-7-[butan-2-yl(propan-2-yl)amino]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;sulfuric acid

(4S,12aR)-9-amino-7-[butan-2-yl(propan-2-yl)amino]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;sulfuric acid (PubChem CID 67782854) has the molecular formula C28H40N4O11S and a molecular weight of 640.71 g/mol. Its IUPAC name is (4S,12aR)-9-amino-7-[butan-2-yl(propan-2-yl)amino]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;sulfuric acid.

Molecular Properties

• Compound Name: (4S,12aR)-9-amino-7-[butan-2-yl(propan-2-yl)amino]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;sulfuric acid
• PubChem CID: 67782854
• Molecular Formula: C28H40N4O11S
• Molecular Weight: 640.71 g/mol
• Exact Mass: 640.24
• IUPAC Name: (4S,12aR)-9-amino-7-[butan-2-yl(propan-2-yl)amino]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;sulfuric acid
• SMILES: CCC(C)N(c1cc(N)c(O)c2c1CC1CC3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O)C(C)C.O=S(=O)(O)O
• InChI: InChI=1S/C28H38N4O7.H2O4S/c1-7-12(4)32(11(2)3)17-10-16(29)22(33)19-14(17)8-13-9-15-21(31(5)6)24(35)20(27(30)38)26(37)28(15,39)25(36)18(13)23(19)34;1-5(2,3)4/h10-13,15,21,33-34,37,39H,7-9,29H2,1-6H3,(H2,30,38);(H2,1,2,3,4)/t12?,13?,15?,21-,28-;/m0./s1
• InChIKey: PVGTWYQJPIUXNQ-ZDRINDGKSA-N
• XLogP: 0.91
• TPSA: 265.25 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	640.71
LogP ≤ 5	0.91
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,12aR)-9-amino-7-[butan-2-yl(propan-2-yl)amino]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;sulfuric acid?

The IUPAC name of (4S,12aR)-9-amino-7-[butan-2-yl(propan-2-yl)amino]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;sulfuric acid (CID 67782854) is (4S,12aR)-9-amino-7-[butan-2-yl(propan-2-yl)amino]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;sulfuric acid.

What is the SMILES notation for (4S,12aR)-9-amino-7-[butan-2-yl(propan-2-yl)amino]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;sulfuric acid?

The canonical SMILES for (4S,12aR)-9-amino-7-[butan-2-yl(propan-2-yl)amino]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;sulfuric acid is CCC(C)N(c1cc(N)c(O)c2c1CC1CC3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O)C(C)C.O=S(=O)(O)O.

What is the InChIKey of (4S,12aR)-9-amino-7-[butan-2-yl(propan-2-yl)amino]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;sulfuric acid?

The InChIKey is PVGTWYQJPIUXNQ-ZDRINDGKSA-N. The full InChI is InChI=1S/C28H38N4O7.H2O4S/c1-7-12(4)32(11(2)3)17-10-16(29)22(33)19-14(17)8-13-9-15-21(31(5)6)24(35)20(27(30)38)26(37)28(15,39)25(36)18(13)23(19)34;1-5(2,3)4/h10-13,15,21,33-34,37,39H,7-9,29H2,1-6H3,(H2,30,38);(H2,1,2,3,4)/t12?,13?,15?,21-,28-;/m0./s1.

What are the key properties of (4S,12aR)-9-amino-7-[butan-2-yl(propan-2-yl)amino]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;sulfuric acid?

(4S,12aR)-9-amino-7-[butan-2-yl(propan-2-yl)amino]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;sulfuric acid has a molecular weight of 640.71 g/mol, XLogP of 0.91, 6 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,12aR)-9-amino-7-[butan-2-yl(propan-2-yl)amino]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;sulfuric acid is sourced from PubChem (CID 67782854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).