(4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-N-[(2-methylpropan-2-yl)oxy]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2,9-dicarboxamide

C28H36N4O9 — CID 90727162

About (4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-N-[(2-methylpropan-2-yl)oxy]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2,9-dicarboxamide

(4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-N-[(2-methylpropan-2-yl)oxy]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2,9-dicarboxamide (PubChem CID 90727162) has the molecular formula C28H36N4O9 and a molecular weight of 572.62 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-N-[(2-methylpropan-2-yl)oxy]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2,9-dicarboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-N-[(2-methylpropan-2-yl)oxy]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2,9-dicarboxamide
• PubChem CID: 90727162
• Molecular Formula: C28H36N4O9
• Molecular Weight: 572.62 g/mol
• Exact Mass: 572.25
• IUPAC Name: (4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-N-[(2-methylpropan-2-yl)oxy]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2,9-dicarboxamide
• SMILES: CN(C)c1cc(C(=O)NOC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O
• InChI: InChI=1S/C28H36N4O9/c1-27(2,3)41-30-26(39)13-10-15(31(4)5)12-8-11-9-14-19(32(6)7)22(35)18(25(29)38)24(37)28(14,40)23(36)16(11)21(34)17(12)20(13)33/h10-11,14,16,18-19,33,40H,8-9H2,1-7H3,(H2,29,38)(H,30,39)/t11-,14-,16?,18?,19-,28-/m0/s1
• InChIKey: FVRRJYDAHRRYRJ-XMISPIJSSA-N
• XLogP: -0.61
• TPSA: 196.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.62
LogP ≤ 5	-0.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-N-[(2-methylpropan-2-yl)oxy]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2,9-dicarboxamide?

The IUPAC name of (4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-N-[(2-methylpropan-2-yl)oxy]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2,9-dicarboxamide (CID 90727162) is (4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-N-[(2-methylpropan-2-yl)oxy]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2,9-dicarboxamide.

What is the SMILES notation for (4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-N-[(2-methylpropan-2-yl)oxy]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2,9-dicarboxamide?

The canonical SMILES for (4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-N-[(2-methylpropan-2-yl)oxy]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2,9-dicarboxamide is CN(C)c1cc(C(=O)NOC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O.

What is the InChIKey of (4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-N-[(2-methylpropan-2-yl)oxy]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2,9-dicarboxamide?

The InChIKey is FVRRJYDAHRRYRJ-XMISPIJSSA-N. The full InChI is InChI=1S/C28H36N4O9/c1-27(2,3)41-30-26(39)13-10-15(31(4)5)12-8-11-9-14-19(32(6)7)22(35)18(25(29)38)24(37)28(14,40)23(36)16(11)21(34)17(12)20(13)33/h10-11,14,16,18-19,33,40H,8-9H2,1-7H3,(H2,29,38)(H,30,39)/t11-,14-,16?,18?,19-,28-/m0/s1.

What are the key properties of (4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-N-[(2-methylpropan-2-yl)oxy]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2,9-dicarboxamide?

(4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-N-[(2-methylpropan-2-yl)oxy]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2,9-dicarboxamide has a molecular weight of 572.62 g/mol, XLogP of -0.61, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-N-[(2-methylpropan-2-yl)oxy]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2,9-dicarboxamide is sourced from PubChem (CID 90727162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).