(4R,4aS,12aR)-7-(3,3-dimethylcyclobutyl)-1,10,11,12a-tetrahydroxy-4-morpholin-4-yl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C29H34N2O8 — CID 177229047

About (4R,4aS,12aR)-7-(3,3-dimethylcyclobutyl)-1,10,11,12a-tetrahydroxy-4-morpholin-4-yl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4R,4aS,12aR)-7-(3,3-dimethylcyclobutyl)-1,10,11,12a-tetrahydroxy-4-morpholin-4-yl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 177229047) has the molecular formula C29H34N2O8 and a molecular weight of 538.60 g/mol. Its IUPAC name is (4R,4aS,12aR)-7-(3,3-dimethylcyclobutyl)-1,10,11,12a-tetrahydroxy-4-morpholin-4-yl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4R,4aS,12aR)-7-(3,3-dimethylcyclobutyl)-1,10,11,12a-tetrahydroxy-4-morpholin-4-yl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 177229047
• Molecular Formula: C29H34N2O8
• Molecular Weight: 538.60 g/mol
• Exact Mass: 538.23
• IUPAC Name: (4R,4aS,12aR)-7-(3,3-dimethylcyclobutyl)-1,10,11,12a-tetrahydroxy-4-morpholin-4-yl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CC1(C)CC(c2ccc(O)c3c2CC2C[C@H]4[C@@H](N5CCOCC5)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C2=C3O)C1
• InChI: InChI=1S/C29H34N2O8/c1-28(2)11-14(12-28)15-3-4-18(32)20-16(15)9-13-10-17-22(31-5-7-39-8-6-31)24(34)21(27(30)37)26(36)29(17,38)25(35)19(13)23(20)33/h3-4,13-14,17,22,32-33,36,38H,5-12H2,1-2H3,(H2,30,37)/t13?,17-,22+,29-/m0/s1
• InChIKey: LPCSYKHVQUXWBN-BRJKLFTESA-N
• XLogP: 1.64
• TPSA: 170.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.60
LogP ≤ 5	1.64
H-Bond Donors ≤ 5	5
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 (4R,4aS,12aR)-7-(3,3-dimethylcyclobutyl)-1,10,11,12a-tetrahydroxy-4-morpholin-4-yl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4R,4aS,12aR)-7-(3,3-dimethylcyclobutyl)-1,10,11,12a-tetrahydroxy-4-morpholin-4-yl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 177229047) is (4R,4aS,12aR)-7-(3,3-dimethylcyclobutyl)-1,10,11,12a-tetrahydroxy-4-morpholin-4-yl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4R,4aS,12aR)-7-(3,3-dimethylcyclobutyl)-1,10,11,12a-tetrahydroxy-4-morpholin-4-yl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4R,4aS,12aR)-7-(3,3-dimethylcyclobutyl)-1,10,11,12a-tetrahydroxy-4-morpholin-4-yl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CC1(C)CC(c2ccc(O)c3c2CC2C[C@H]4[C@@H](N5CCOCC5)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C2=C3O)C1.

What is the InChIKey of (4R,4aS,12aR)-7-(3,3-dimethylcyclobutyl)-1,10,11,12a-tetrahydroxy-4-morpholin-4-yl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is LPCSYKHVQUXWBN-BRJKLFTESA-N. The full InChI is InChI=1S/C29H34N2O8/c1-28(2)11-14(12-28)15-3-4-18(32)20-16(15)9-13-10-17-22(31-5-7-39-8-6-31)24(34)21(27(30)37)26(36)29(17,38)25(35)19(13)23(20)33/h3-4,13-14,17,22,32-33,36,38H,5-12H2,1-2H3,(H2,30,37)/t13?,17-,22+,29-/m0/s1.

What are the key properties of (4R,4aS,12aR)-7-(3,3-dimethylcyclobutyl)-1,10,11,12a-tetrahydroxy-4-morpholin-4-yl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4R,4aS,12aR)-7-(3,3-dimethylcyclobutyl)-1,10,11,12a-tetrahydroxy-4-morpholin-4-yl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 538.60 g/mol, XLogP of 1.64, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,4aS,12aR)-7-(3,3-dimethylcyclobutyl)-1,10,11,12a-tetrahydroxy-4-morpholin-4-yl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 177229047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).