(4S,4aR,5S,5aR,6R,12aR)-N-tert-butyl-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C25H30N2O9 — CID 137476420

About (4S,4aR,5S,5aR,6R,12aR)-N-tert-butyl-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,4aR,5S,5aR,6R,12aR)-N-tert-butyl-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 137476420) has the molecular formula C25H30N2O9 and a molecular weight of 502.52 g/mol. Its IUPAC name is (4S,4aR,5S,5aR,6R,12aR)-N-tert-butyl-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aR,5S,5aR,6R,12aR)-N-tert-butyl-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 137476420
• Molecular Formula: C25H30N2O9
• Molecular Weight: 502.52 g/mol
• Exact Mass: 502.20
• IUPAC Name: (4S,4aR,5S,5aR,6R,12aR)-N-tert-butyl-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CN(C)[C@@H]1C(=O)C(C(=O)NC(C)(C)C)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@H](O)[C@H]3[C@H](O)[C@@H]12
• InChI: InChI=1S/C25H30N2O9/c1-24(2,3)26-23(35)14-20(32)16(27(4)5)15-19(31)12-13(21(33)25(15,36)22(14)34)18(30)11-9(17(12)29)7-6-8-10(11)28/h6-8,12,15-17,19,28-31,34,36H,1-5H3,(H,26,35)/t12-,15+,16-,17-,19-,25-/m0/s1
• InChIKey: QFLIKTGFPVLPCL-LYQYPBGSSA-N
• XLogP: -0.14
• TPSA: 187.86 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.52
LogP ≤ 5	-0.14
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,4aR,5S,5aR,6R,12aR)-N-tert-butyl-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4S,4aR,5S,5aR,6R,12aR)-N-tert-butyl-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 137476420) is (4S,4aR,5S,5aR,6R,12aR)-N-tert-butyl-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4S,4aR,5S,5aR,6R,12aR)-N-tert-butyl-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4S,4aR,5S,5aR,6R,12aR)-N-tert-butyl-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)[C@@H]1C(=O)C(C(=O)NC(C)(C)C)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@H](O)[C@H]3[C@H](O)[C@@H]12.

What is the InChIKey of (4S,4aR,5S,5aR,6R,12aR)-N-tert-butyl-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is QFLIKTGFPVLPCL-LYQYPBGSSA-N. The full InChI is InChI=1S/C25H30N2O9/c1-24(2,3)26-23(35)14-20(32)16(27(4)5)15-19(31)12-13(21(33)25(15,36)22(14)34)18(30)11-9(17(12)29)7-6-8-10(11)28/h6-8,12,15-17,19,28-31,34,36H,1-5H3,(H,26,35)/t12-,15+,16-,17-,19-,25-/m0/s1.

What are the key properties of (4S,4aR,5S,5aR,6R,12aR)-N-tert-butyl-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4S,4aR,5S,5aR,6R,12aR)-N-tert-butyl-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 502.52 g/mol, XLogP of -0.14, 2 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aR,5S,5aR,6R,12aR)-N-tert-butyl-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 137476420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).