(4S,4aS,5aR,12aS)-10,12a-dihydroxy-7-(2-morpholin-4-yl-2-oxoacetyl)-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C28H30N2O10 — CID 91571288

About (4S,4aS,5aR,12aS)-10,12a-dihydroxy-7-(2-morpholin-4-yl-2-oxoacetyl)-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,4aS,5aR,12aS)-10,12a-dihydroxy-7-(2-morpholin-4-yl-2-oxoacetyl)-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 91571288) has the molecular formula C28H30N2O10 and a molecular weight of 554.55 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-10,12a-dihydroxy-7-(2-morpholin-4-yl-2-oxoacetyl)-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aS)-10,12a-dihydroxy-7-(2-morpholin-4-yl-2-oxoacetyl)-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 91571288
• Molecular Formula: C28H30N2O10
• Molecular Weight: 554.55 g/mol
• Exact Mass: 554.19
• IUPAC Name: (4S,4aS,5aR,12aS)-10,12a-dihydroxy-7-(2-morpholin-4-yl-2-oxoacetyl)-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: CC(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)ccc(C(=O)C(=O)N5CCOCC5)c4C[C@H]3C[C@@H]12
• InChI: InChI=1S/C28H30N2O10/c1-11(2)17-15-10-12-9-14-13(21(32)27(38)30-5-7-40-8-6-30)3-4-16(31)19(14)23(34)18(12)24(35)28(15,39)25(36)20(22(17)33)26(29)37/h3-4,11-12,15,17-18,20,31,39H,5-10H2,1-2H3,(H2,29,37)/t12-,15-,17-,18?,20?,28-/m0/s1
• InChIKey: PIFBCOURGZSOCR-IWCGCUNKSA-N
• XLogP: -0.75
• TPSA: 198.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.55
LogP ≤ 5	-0.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aS)-10,12a-dihydroxy-7-(2-morpholin-4-yl-2-oxoacetyl)-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR,12aS)-10,12a-dihydroxy-7-(2-morpholin-4-yl-2-oxoacetyl)-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 91571288) is (4S,4aS,5aR,12aS)-10,12a-dihydroxy-7-(2-morpholin-4-yl-2-oxoacetyl)-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

What is the SMILES notation for (4S,4aS,5aR,12aS)-10,12a-dihydroxy-7-(2-morpholin-4-yl-2-oxoacetyl)-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aR,12aS)-10,12a-dihydroxy-7-(2-morpholin-4-yl-2-oxoacetyl)-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CC(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)ccc(C(=O)C(=O)N5CCOCC5)c4C[C@H]3C[C@@H]12.

What is the InChIKey of (4S,4aS,5aR,12aS)-10,12a-dihydroxy-7-(2-morpholin-4-yl-2-oxoacetyl)-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is PIFBCOURGZSOCR-IWCGCUNKSA-N. The full InChI is InChI=1S/C28H30N2O10/c1-11(2)17-15-10-12-9-14-13(21(32)27(38)30-5-7-40-8-6-30)3-4-16(31)19(14)23(34)18(12)24(35)28(15,39)25(36)20(22(17)33)26(29)37/h3-4,11-12,15,17-18,20,31,39H,5-10H2,1-2H3,(H2,29,37)/t12-,15-,17-,18?,20?,28-/m0/s1.

What are the key properties of (4S,4aS,5aR,12aS)-10,12a-dihydroxy-7-(2-morpholin-4-yl-2-oxoacetyl)-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

(4S,4aS,5aR,12aS)-10,12a-dihydroxy-7-(2-morpholin-4-yl-2-oxoacetyl)-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 554.55 g/mol, XLogP of -0.75, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aS)-10,12a-dihydroxy-7-(2-morpholin-4-yl-2-oxoacetyl)-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 91571288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).