(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(2-methoxypyrimidin-5-yl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;(2R,3R)-2,3-dihydroxybutanedioic acid

C25H31N3O10 — CID 67022553

About (2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(2-methoxypyrimidin-5-yl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;(2R,3R)-2,3-dihydroxybutanedioic acid

(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(2-methoxypyrimidin-5-yl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;(2R,3R)-2,3-dihydroxybutanedioic acid (PubChem CID 67022553) has the molecular formula C25H31N3O10 and a molecular weight of 533.53 g/mol. Its IUPAC name is (2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(2-methoxypyrimidin-5-yl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;(2R,3R)-2,3-dihydroxybutanedioic acid.

Molecular Properties

• Compound Name: (2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(2-methoxypyrimidin-5-yl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;(2R,3R)-2,3-dihydroxybutanedioic acid
• PubChem CID: 67022553
• Molecular Formula: C25H31N3O10
• Molecular Weight: 533.53 g/mol
• Exact Mass: 533.20
• IUPAC Name: (2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(2-methoxypyrimidin-5-yl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;(2R,3R)-2,3-dihydroxybutanedioic acid
• SMILES: CCOc1cc2c(cc1OC)C(c1cnc(OC)nc1)=N[C@@H]1CC[C@@H](O)C[C@H]21.O=C(O)[C@H](O)[C@@H](O)C(=O)O
• InChI: InChI=1S/C21H25N3O4.C4H6O6/c1-4-28-19-8-14-15-7-13(25)5-6-17(15)24-20(16(14)9-18(19)26-2)12-10-22-21(27-3)23-11-12;5-1(3(7)8)2(6)4(9)10/h8-11,13,15,17,25H,4-7H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)/t13-,15-,17-;1-,2-/m11/s1
• InChIKey: SWTXSPZDBQGPMP-RXWBLBKFSA-N
• XLogP: 0.62
• TPSA: 201.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.53
LogP ≤ 5	0.62
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(2-methoxypyrimidin-5-yl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;(2R,3R)-2,3-dihydroxybutanedioic acid?

The IUPAC name of (2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(2-methoxypyrimidin-5-yl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;(2R,3R)-2,3-dihydroxybutanedioic acid (CID 67022553) is (2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(2-methoxypyrimidin-5-yl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;(2R,3R)-2,3-dihydroxybutanedioic acid.

What is the SMILES notation for (2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(2-methoxypyrimidin-5-yl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;(2R,3R)-2,3-dihydroxybutanedioic acid?

The canonical SMILES for (2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(2-methoxypyrimidin-5-yl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;(2R,3R)-2,3-dihydroxybutanedioic acid is CCOc1cc2c(cc1OC)C(c1cnc(OC)nc1)=N[C@@H]1CC[C@@H](O)C[C@H]21.O=C(O)[C@H](O)[C@@H](O)C(=O)O.

What is the InChIKey of (2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(2-methoxypyrimidin-5-yl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;(2R,3R)-2,3-dihydroxybutanedioic acid?

The InChIKey is SWTXSPZDBQGPMP-RXWBLBKFSA-N. The full InChI is InChI=1S/C21H25N3O4.C4H6O6/c1-4-28-19-8-14-15-7-13(25)5-6-17(15)24-20(16(14)9-18(19)26-2)12-10-22-21(27-3)23-11-12;5-1(3(7)8)2(6)4(9)10/h8-11,13,15,17,25H,4-7H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)/t13-,15-,17-;1-,2-/m11/s1.

What are the key properties of (2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(2-methoxypyrimidin-5-yl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;(2R,3R)-2,3-dihydroxybutanedioic acid?

(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(2-methoxypyrimidin-5-yl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;(2R,3R)-2,3-dihydroxybutanedioic acid has a molecular weight of 533.53 g/mol, XLogP of 0.62, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(2-methoxypyrimidin-5-yl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;(2R,3R)-2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 67022553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).