(12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(phenylcarbamoylamino)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C28H28N4O8 — CID 138512096

About (12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(phenylcarbamoylamino)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(phenylcarbamoylamino)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 138512096) has the molecular formula C28H28N4O8 and a molecular weight of 548.55 g/mol. Its IUPAC name is (12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(phenylcarbamoylamino)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(phenylcarbamoylamino)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 138512096
• Molecular Formula: C28H28N4O8
• Molecular Weight: 548.55 g/mol
• Exact Mass: 548.19
• IUPAC Name: (12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(phenylcarbamoylamino)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CN(C)c1cc(NC(=O)Nc2ccccc2)c(O)c2c1CC1CC3CC(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O
• InChI: InChI=1S/C28H28N4O8/c1-32(2)17-11-16(31-27(39)30-14-6-4-3-5-7-14)22(34)20-15(17)9-12-8-13-10-18(33)21(26(29)38)25(37)28(13,40)24(36)19(12)23(20)35/h3-7,11-13,34-35,37,40H,8-10H2,1-2H3,(H2,29,38)(H2,30,31,39)/t12?,13?,28-/m0/s1
• InChIKey: JTMMMJPYQBNPME-LHUKGHGOSA-N
• XLogP: 2.13
• TPSA: 202.52 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.55
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(phenylcarbamoylamino)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(phenylcarbamoylamino)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 138512096) is (12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(phenylcarbamoylamino)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(phenylcarbamoylamino)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(phenylcarbamoylamino)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)c1cc(NC(=O)Nc2ccccc2)c(O)c2c1CC1CC3CC(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O.

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

The InChIKey is JTMMMJPYQBNPME-LHUKGHGOSA-N. The full InChI is InChI=1S/C28H28N4O8/c1-32(2)17-11-16(31-27(39)30-14-6-4-3-5-7-14)22(34)20-15(17)9-12-8-13-10-18(33)21(26(29)38)25(37)28(13,40)24(36)19(12)23(20)35/h3-7,11-13,34-35,37,40H,8-10H2,1-2H3,(H2,29,38)(H2,30,31,39)/t12?,13?,28-/m0/s1.

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

(12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(phenylcarbamoylamino)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 548.55 g/mol, XLogP of 2.13, 4 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(phenylcarbamoylamino)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 138512096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).