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

C28H31N3O8 — CID 177229081

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

(4R,4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-3,12-dioxo-7-pyrrolidin-1-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 177229081) has the molecular formula C28H31N3O8 and a molecular weight of 537.57 g/mol. Its IUPAC name is (4R,4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-3,12-dioxo-7-pyrrolidin-1-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-oxa-6-azaspiro[3.3]heptan-6-yl)-3,12-dioxo-7-pyrrolidin-1-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 177229081
• Molecular Formula: C28H31N3O8
• Molecular Weight: 537.57 g/mol
• Exact Mass: 537.21
• IUPAC Name: (4R,4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-3,12-dioxo-7-pyrrolidin-1-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: NC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(N5CCCC5)c4C[C@H]3C[C@H]2[C@@H](N2CC3(COC3)C2)C1=O
• InChI: InChI=1S/C28H31N3O8/c29-26(37)20-23(34)21(31-9-27(10-31)11-39-12-27)15-8-13-7-14-16(30-5-1-2-6-30)3-4-17(32)19(14)22(33)18(13)24(35)28(15,38)25(20)36/h3-4,13,15,21,32-33,36,38H,1-2,5-12H2,(H2,29,37)/t13-,15-,21+,28-/m0/s1
• InChIKey: WQTDCGPLFNWPNB-BLVNXVQPSA-N
• XLogP: 0.33
• TPSA: 173.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.57
LogP ≤ 5	0.33
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

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-oxa-6-azaspiro[3.3]heptan-6-yl)-3,12-dioxo-7-pyrrolidin-1-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-oxa-6-azaspiro[3.3]heptan-6-yl)-3,12-dioxo-7-pyrrolidin-1-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 177229081) is (4R,4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-3,12-dioxo-7-pyrrolidin-1-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-oxa-6-azaspiro[3.3]heptan-6-yl)-3,12-dioxo-7-pyrrolidin-1-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-oxa-6-azaspiro[3.3]heptan-6-yl)-3,12-dioxo-7-pyrrolidin-1-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is NC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(N5CCCC5)c4C[C@H]3C[C@H]2[C@@H](N2CC3(COC3)C2)C1=O.

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

The InChIKey is WQTDCGPLFNWPNB-BLVNXVQPSA-N. The full InChI is InChI=1S/C28H31N3O8/c29-26(37)20-23(34)21(31-9-27(10-31)11-39-12-27)15-8-13-7-14-16(30-5-1-2-6-30)3-4-17(32)19(14)22(33)18(13)24(35)28(15,38)25(20)36/h3-4,13,15,21,32-33,36,38H,1-2,5-12H2,(H2,29,37)/t13-,15-,21+,28-/m0/s1.

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

(4R,4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-3,12-dioxo-7-pyrrolidin-1-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 537.57 g/mol, XLogP of 0.33, 3 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-3,12-dioxo-7-pyrrolidin-1-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 177229081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).