(12aS)-9-tert-butyl-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6,7-dimethyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C27H34N2O8 — CID 54722046

About (12aS)-9-tert-butyl-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6,7-dimethyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(12aS)-9-tert-butyl-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6,7-dimethyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 54722046) has the molecular formula C27H34N2O8 and a molecular weight of 514.58 g/mol. Its IUPAC name is (12aS)-9-tert-butyl-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6,7-dimethyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (12aS)-9-tert-butyl-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6,7-dimethyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 54722046
• Molecular Formula: C27H34N2O8
• Molecular Weight: 514.58 g/mol
• Exact Mass: 514.23
• IUPAC Name: (12aS)-9-tert-butyl-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6,7-dimethyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: Cc1cc(C(C)(C)C)c(O)c2c1C(C)C1C(=C2O)C(=O)[C@@]2(O)C(O)=C(C(N)=O)C(=O)C(N(C)C)C2C1O
• InChI: InChI=1S/C27H34N2O8/c1-9-8-11(26(3,4)5)19(30)14-12(9)10(2)13-15(20(14)31)23(34)27(37)17(21(13)32)18(29(6)7)22(33)16(24(27)35)25(28)36/h8,10,13,17-18,21,30-32,35,37H,1-7H3,(H2,28,36)/t10?,13?,17?,18?,21?,27-/m1/s1
• InChIKey: XOMWVGPDLMNYTC-WCTKXYRXSA-N
• XLogP: 1.10
• TPSA: 181.62 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.58
LogP ≤ 5	1.10
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (12aS)-9-tert-butyl-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6,7-dimethyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (12aS)-9-tert-butyl-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6,7-dimethyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 54722046) is (12aS)-9-tert-butyl-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6,7-dimethyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (12aS)-9-tert-butyl-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6,7-dimethyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (12aS)-9-tert-butyl-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6,7-dimethyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is Cc1cc(C(C)(C)C)c(O)c2c1C(C)C1C(=C2O)C(=O)[C@@]2(O)C(O)=C(C(N)=O)C(=O)C(N(C)C)C2C1O.

What is the InChIKey of (12aS)-9-tert-butyl-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6,7-dimethyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is XOMWVGPDLMNYTC-WCTKXYRXSA-N. The full InChI is InChI=1S/C27H34N2O8/c1-9-8-11(26(3,4)5)19(30)14-12(9)10(2)13-15(20(14)31)23(34)27(37)17(21(13)32)18(29(6)7)22(33)16(24(27)35)25(28)36/h8,10,13,17-18,21,30-32,35,37H,1-7H3,(H2,28,36)/t10?,13?,17?,18?,21?,27-/m1/s1.

What are the key properties of (12aS)-9-tert-butyl-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6,7-dimethyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(12aS)-9-tert-butyl-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6,7-dimethyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 514.58 g/mol, XLogP of 1.10, 2 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (12aS)-9-tert-butyl-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6,7-dimethyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 54722046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).