(7R,7aR,8S,8aR,12aS)-9-(dimethylamino)-8,12a-dihydroxy-4,4,7-trimethyl-10,12,13,14-tetraoxo-2,3,7,7a,8,8a,9,13a-octahydroanthra[3,2-h]chromene-11-carboxamide

C27H32N2O8 — CID 90740970

About (7R,7aR,8S,8aR,12aS)-9-(dimethylamino)-8,12a-dihydroxy-4,4,7-trimethyl-10,12,13,14-tetraoxo-2,3,7,7a,8,8a,9,13a-octahydroanthra[3,2-h]chromene-11-carboxamide

(7R,7aR,8S,8aR,12aS)-9-(dimethylamino)-8,12a-dihydroxy-4,4,7-trimethyl-10,12,13,14-tetraoxo-2,3,7,7a,8,8a,9,13a-octahydroanthra[3,2-h]chromene-11-carboxamide (PubChem CID 90740970) has the molecular formula C27H32N2O8 and a molecular weight of 512.56 g/mol. Its IUPAC name is (7R,7aR,8S,8aR,12aS)-9-(dimethylamino)-8,12a-dihydroxy-4,4,7-trimethyl-10,12,13,14-tetraoxo-2,3,7,7a,8,8a,9,13a-octahydroanthra[3,2-h]chromene-11-carboxamide.

Molecular Properties

• Compound Name: (7R,7aR,8S,8aR,12aS)-9-(dimethylamino)-8,12a-dihydroxy-4,4,7-trimethyl-10,12,13,14-tetraoxo-2,3,7,7a,8,8a,9,13a-octahydroanthra[3,2-h]chromene-11-carboxamide
• PubChem CID: 90740970
• Molecular Formula: C27H32N2O8
• Molecular Weight: 512.56 g/mol
• Exact Mass: 512.22
• IUPAC Name: (7R,7aR,8S,8aR,12aS)-9-(dimethylamino)-8,12a-dihydroxy-4,4,7-trimethyl-10,12,13,14-tetraoxo-2,3,7,7a,8,8a,9,13a-octahydroanthra[3,2-h]chromene-11-carboxamide
• SMILES: C[C@H]1c2ccc3c(c2C(=O)C2C(=O)[C@]4(O)C(=O)C(C(N)=O)C(=O)C(N(C)C)[C@@H]4[C@@H](O)[C@@H]21)OCCC3(C)C
• InChI: InChI=1S/C27H32N2O8/c1-10-11-6-7-12-22(37-9-8-26(12,2)3)14(11)19(30)15-13(10)20(31)17-18(29(4)5)21(32)16(25(28)35)24(34)27(17,36)23(15)33/h6-7,10,13,15-18,20,31,36H,8-9H2,1-5H3,(H2,28,35)/t10-,13+,15?,16?,17+,18?,20-,27-/m0/s1
• InChIKey: JZLXTBUJJVVGIJ-GNOQACHXSA-N
• XLogP: -0.25
• TPSA: 164.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.56
LogP ≤ 5	-0.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7R,7aR,8S,8aR,12aS)-9-(dimethylamino)-8,12a-dihydroxy-4,4,7-trimethyl-10,12,13,14-tetraoxo-2,3,7,7a,8,8a,9,13a-octahydroanthra[3,2-h]chromene-11-carboxamide?

The IUPAC name of (7R,7aR,8S,8aR,12aS)-9-(dimethylamino)-8,12a-dihydroxy-4,4,7-trimethyl-10,12,13,14-tetraoxo-2,3,7,7a,8,8a,9,13a-octahydroanthra[3,2-h]chromene-11-carboxamide (CID 90740970) is (7R,7aR,8S,8aR,12aS)-9-(dimethylamino)-8,12a-dihydroxy-4,4,7-trimethyl-10,12,13,14-tetraoxo-2,3,7,7a,8,8a,9,13a-octahydroanthra[3,2-h]chromene-11-carboxamide.

What is the SMILES notation for (7R,7aR,8S,8aR,12aS)-9-(dimethylamino)-8,12a-dihydroxy-4,4,7-trimethyl-10,12,13,14-tetraoxo-2,3,7,7a,8,8a,9,13a-octahydroanthra[3,2-h]chromene-11-carboxamide?

The canonical SMILES for (7R,7aR,8S,8aR,12aS)-9-(dimethylamino)-8,12a-dihydroxy-4,4,7-trimethyl-10,12,13,14-tetraoxo-2,3,7,7a,8,8a,9,13a-octahydroanthra[3,2-h]chromene-11-carboxamide is C[C@H]1c2ccc3c(c2C(=O)C2C(=O)[C@]4(O)C(=O)C(C(N)=O)C(=O)C(N(C)C)[C@@H]4[C@@H](O)[C@@H]21)OCCC3(C)C.

What is the InChIKey of (7R,7aR,8S,8aR,12aS)-9-(dimethylamino)-8,12a-dihydroxy-4,4,7-trimethyl-10,12,13,14-tetraoxo-2,3,7,7a,8,8a,9,13a-octahydroanthra[3,2-h]chromene-11-carboxamide?

The InChIKey is JZLXTBUJJVVGIJ-GNOQACHXSA-N. The full InChI is InChI=1S/C27H32N2O8/c1-10-11-6-7-12-22(37-9-8-26(12,2)3)14(11)19(30)15-13(10)20(31)17-18(29(4)5)21(32)16(25(28)35)24(34)27(17,36)23(15)33/h6-7,10,13,15-18,20,31,36H,8-9H2,1-5H3,(H2,28,35)/t10-,13+,15?,16?,17+,18?,20-,27-/m0/s1.

What are the key properties of (7R,7aR,8S,8aR,12aS)-9-(dimethylamino)-8,12a-dihydroxy-4,4,7-trimethyl-10,12,13,14-tetraoxo-2,3,7,7a,8,8a,9,13a-octahydroanthra[3,2-h]chromene-11-carboxamide?

(7R,7aR,8S,8aR,12aS)-9-(dimethylamino)-8,12a-dihydroxy-4,4,7-trimethyl-10,12,13,14-tetraoxo-2,3,7,7a,8,8a,9,13a-octahydroanthra[3,2-h]chromene-11-carboxamide has a molecular weight of 512.56 g/mol, XLogP of -0.25, 2 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (7R,7aR,8S,8aR,12aS)-9-(dimethylamino)-8,12a-dihydroxy-4,4,7-trimethyl-10,12,13,14-tetraoxo-2,3,7,7a,8,8a,9,13a-octahydroanthra[3,2-h]chromene-11-carboxamide is sourced from PubChem (CID 90740970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).