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

C29H40N4O7 — CID 67782951

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

(4S,12aR)-9-amino-7-[butyl(2-methylpropyl)amino]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 67782951) has the molecular formula C29H40N4O7 and a molecular weight of 556.66 g/mol. Its IUPAC name is (4S,12aR)-9-amino-7-[butyl(2-methylpropyl)amino]-4-(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-amino-7-[butyl(2-methylpropyl)amino]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 67782951
• Molecular Formula: C29H40N4O7
• Molecular Weight: 556.66 g/mol
• Exact Mass: 556.29
• IUPAC Name: (4S,12aR)-9-amino-7-[butyl(2-methylpropyl)amino]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CCCCN(CC(C)C)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
• InChI: InChI=1S/C29H40N4O7/c1-6-7-8-33(12-13(2)3)18-11-17(30)23(34)20-15(18)9-14-10-16-22(32(4)5)25(36)21(28(31)39)27(38)29(16,40)26(37)19(14)24(20)35/h11,13-14,16,22,34-35,38,40H,6-10,12,30H2,1-5H3,(H2,31,39)/t14?,16?,22-,29-/m0/s1
• InChIKey: PSKRGAZICQKZKK-LMNISFGMSA-N
• XLogP: 1.81
• TPSA: 190.65 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.66
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

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'}

Frequently Asked Questions

What is the IUPAC name of (4S,12aR)-9-amino-7-[butyl(2-methylpropyl)amino]-4-(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-amino-7-[butyl(2-methylpropyl)amino]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 67782951) is (4S,12aR)-9-amino-7-[butyl(2-methylpropyl)amino]-4-(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-amino-7-[butyl(2-methylpropyl)amino]-4-(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-amino-7-[butyl(2-methylpropyl)amino]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CCCCN(CC(C)C)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.

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

The InChIKey is PSKRGAZICQKZKK-LMNISFGMSA-N. The full InChI is InChI=1S/C29H40N4O7/c1-6-7-8-33(12-13(2)3)18-11-17(30)23(34)20-15(18)9-14-10-16-22(32(4)5)25(36)21(28(31)39)27(38)29(16,40)26(37)19(14)24(20)35/h11,13-14,16,22,34-35,38,40H,6-10,12,30H2,1-5H3,(H2,31,39)/t14?,16?,22-,29-/m0/s1.

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

(4S,12aR)-9-amino-7-[butyl(2-methylpropyl)amino]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 556.66 g/mol, XLogP of 1.81, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,12aR)-9-amino-7-[butyl(2-methylpropyl)amino]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 67782951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).