(4R,4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-4-(2-oxaspiro[3.3]heptan-6-ylamino)-3,12-dioxo-7-(4-propan-2-yl-1,3-oxazol-2-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C31H33N3O9 — CID 177229680

About (4R,4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-4-(2-oxaspiro[3.3]heptan-6-ylamino)-3,12-dioxo-7-(4-propan-2-yl-1,3-oxazol-2-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4R,4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-4-(2-oxaspiro[3.3]heptan-6-ylamino)-3,12-dioxo-7-(4-propan-2-yl-1,3-oxazol-2-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 177229680) has the molecular formula C31H33N3O9 and a molecular weight of 591.62 g/mol. Its IUPAC name is (4R,4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-4-(2-oxaspiro[3.3]heptan-6-ylamino)-3,12-dioxo-7-(4-propan-2-yl-1,3-oxazol-2-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4R,4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-4-(2-oxaspiro[3.3]heptan-6-ylamino)-3,12-dioxo-7-(4-propan-2-yl-1,3-oxazol-2-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 177229680
• Molecular Formula: C31H33N3O9
• Molecular Weight: 591.62 g/mol
• Exact Mass: 591.22
• IUPAC Name: (4R,4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-4-(2-oxaspiro[3.3]heptan-6-ylamino)-3,12-dioxo-7-(4-propan-2-yl-1,3-oxazol-2-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CC(C)c1coc(-c2ccc(O)c3c2C[C@H]2C[C@H]4[C@@H](NC5CC6(COC6)C5)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C2=C3O)n1
• InChI: InChI=1S/C31H33N3O9/c1-12(2)18-9-43-29(34-18)15-3-4-19(35)21-16(15)5-13-6-17-23(33-14-7-30(8-14)10-42-11-30)25(37)22(28(32)40)27(39)31(17,41)26(38)20(13)24(21)36/h3-4,9,12-14,17,23,33,35-36,39,41H,5-8,10-11H2,1-2H3,(H2,32,40)/t13-,17-,23+,31-/m0/s1
• InChIKey: LNJQJXTWKYFBEI-MNTHDWLGSA-N
• XLogP: 1.95
• TPSA: 205.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	591.62
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-4-(2-oxaspiro[3.3]heptan-6-ylamino)-3,12-dioxo-7-(4-propan-2-yl-1,3-oxazol-2-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4R,4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-4-(2-oxaspiro[3.3]heptan-6-ylamino)-3,12-dioxo-7-(4-propan-2-yl-1,3-oxazol-2-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 177229680) is (4R,4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-4-(2-oxaspiro[3.3]heptan-6-ylamino)-3,12-dioxo-7-(4-propan-2-yl-1,3-oxazol-2-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4R,4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-4-(2-oxaspiro[3.3]heptan-6-ylamino)-3,12-dioxo-7-(4-propan-2-yl-1,3-oxazol-2-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4R,4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-4-(2-oxaspiro[3.3]heptan-6-ylamino)-3,12-dioxo-7-(4-propan-2-yl-1,3-oxazol-2-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CC(C)c1coc(-c2ccc(O)c3c2C[C@H]2C[C@H]4[C@@H](NC5CC6(COC6)C5)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C2=C3O)n1.

What is the InChIKey of (4R,4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-4-(2-oxaspiro[3.3]heptan-6-ylamino)-3,12-dioxo-7-(4-propan-2-yl-1,3-oxazol-2-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is LNJQJXTWKYFBEI-MNTHDWLGSA-N. The full InChI is InChI=1S/C31H33N3O9/c1-12(2)18-9-43-29(34-18)15-3-4-19(35)21-16(15)5-13-6-17-23(33-14-7-30(8-14)10-42-11-30)25(37)22(28(32)40)27(39)31(17,41)26(38)20(13)24(21)36/h3-4,9,12-14,17,23,33,35-36,39,41H,5-8,10-11H2,1-2H3,(H2,32,40)/t13-,17-,23+,31-/m0/s1.

What are the key properties of (4R,4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-4-(2-oxaspiro[3.3]heptan-6-ylamino)-3,12-dioxo-7-(4-propan-2-yl-1,3-oxazol-2-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4R,4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-4-(2-oxaspiro[3.3]heptan-6-ylamino)-3,12-dioxo-7-(4-propan-2-yl-1,3-oxazol-2-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 591.62 g/mol, XLogP of 1.95, 5 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-4-(2-oxaspiro[3.3]heptan-6-ylamino)-3,12-dioxo-7-(4-propan-2-yl-1,3-oxazol-2-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 177229680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).