(4aR,5S,5aR,12aR)-9-(2,6-dimethylheptan-2-yl)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C28H35NO8 — CID 140506143

About (4aR,5S,5aR,12aR)-9-(2,6-dimethylheptan-2-yl)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4aR,5S,5aR,12aR)-9-(2,6-dimethylheptan-2-yl)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 140506143) has the molecular formula C28H35NO8 and a molecular weight of 513.59 g/mol. Its IUPAC name is (4aR,5S,5aR,12aR)-9-(2,6-dimethylheptan-2-yl)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4aR,5S,5aR,12aR)-9-(2,6-dimethylheptan-2-yl)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 140506143
• Molecular Formula: C28H35NO8
• Molecular Weight: 513.59 g/mol
• Exact Mass: 513.24
• IUPAC Name: (4aR,5S,5aR,12aR)-9-(2,6-dimethylheptan-2-yl)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CC(C)CCCC(C)(C)c1ccc2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)C[C@@H]3[C@@H](O)[C@@H]1C2
• InChI: InChI=1S/C28H35NO8/c1-12(2)6-5-9-27(3,4)15-8-7-13-10-14-19(23(33)18(13)22(15)32)24(34)28(37)16(21(14)31)11-17(30)20(25(28)35)26(29)36/h7-8,12,14,16,21,31-33,35,37H,5-6,9-11H2,1-4H3,(H2,29,36)/t14-,16-,21+,28+/m1/s1
• InChIKey: NZBAFSLGRLMCOI-KVNHRXRASA-N
• XLogP: 2.50
• TPSA: 178.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.59
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4aR,5S,5aR,12aR)-9-(2,6-dimethylheptan-2-yl)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4aR,5S,5aR,12aR)-9-(2,6-dimethylheptan-2-yl)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 140506143) is (4aR,5S,5aR,12aR)-9-(2,6-dimethylheptan-2-yl)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4aR,5S,5aR,12aR)-9-(2,6-dimethylheptan-2-yl)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4aR,5S,5aR,12aR)-9-(2,6-dimethylheptan-2-yl)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CC(C)CCCC(C)(C)c1ccc2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)C[C@@H]3[C@@H](O)[C@@H]1C2.

What is the InChIKey of (4aR,5S,5aR,12aR)-9-(2,6-dimethylheptan-2-yl)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is NZBAFSLGRLMCOI-KVNHRXRASA-N. The full InChI is InChI=1S/C28H35NO8/c1-12(2)6-5-9-27(3,4)15-8-7-13-10-14-19(23(33)18(13)22(15)32)24(34)28(37)16(21(14)31)11-17(30)20(25(28)35)26(29)36/h7-8,12,14,16,21,31-33,35,37H,5-6,9-11H2,1-4H3,(H2,29,36)/t14-,16-,21+,28+/m1/s1.

What are the key properties of (4aR,5S,5aR,12aR)-9-(2,6-dimethylheptan-2-yl)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4aR,5S,5aR,12aR)-9-(2,6-dimethylheptan-2-yl)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 513.59 g/mol, XLogP of 2.50, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,5S,5aR,12aR)-9-(2,6-dimethylheptan-2-yl)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 140506143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).