bis[(2S,4aS,10bS)-9-ethoxy-8-methoxy-6-pyrimidin-5-yl-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] 2-hydroxybutanedioate

C44H48N6O9 — CID 67022838

IUPACbis[(2S,4aS,10bS)-9-ethoxy-8-methoxy-6-pyrimidin-5-yl-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] 2-hydroxybutanedioate
SMILESCCOc1cc2c(cc1OC)C(c1cncnc1)=N[C@H]1CC[C@H](OC(=O)CC(O)C(=O)O[C@H]3CC[C@@H]4N=C(c5cncnc5)c5cc(OC)c(OCC)cc5[C@@H]4C3)C[C@@H]21
InChIInChI=1S/C44H48N6O9/c1-5-56-39-13-28-30-11-26(7-9-34(30)49-42(24-18-45-22-46-19-24)32(28)15-37(39)54-3)58-41(52)17-36(51)44(53)59-27-8-10-35-31(12-27)29-14-40(57-6-2)38(55-4)16-33(29)43(50-35)25-20-47-23-48-21-25/h13-16,18-23,26-27,30-31,34-36,51H,5-12,17H2,1-4H3/t26-,27-,30-,31-,34-,35-,36?/m0/s1
InChIKeyYLIYEIIUPOQUAX-RLFSDPTQSA-N
MW804.90 g/mol
LogP5.33
Rot. Bonds13

About bis[(2S,4aS,10bS)-9-ethoxy-8-methoxy-6-pyrimidin-5-yl-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] 2-hydroxybutanedioate

bis[(2S,4aS,10bS)-9-ethoxy-8-methoxy-6-pyrimidin-5-yl-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] 2-hydroxybutanedioate (PubChem CID 67022838) has the molecular formula C44H48N6O9 and a molecular weight of 804.90 g/mol. Its IUPAC name is bis[(2S,4aS,10bS)-9-ethoxy-8-methoxy-6-pyrimidin-5-yl-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] 2-hydroxybutanedioate.

Molecular Properties

Compound Namebis[(2S,4aS,10bS)-9-ethoxy-8-methoxy-6-pyrimidin-5-yl-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] 2-hydroxybutanedioate
PubChem CID67022838
Molecular FormulaC44H48N6O9
Molecular Weight804.90 g/mol
Exact Mass804.35
IUPAC Namebis[(2S,4aS,10bS)-9-ethoxy-8-methoxy-6-pyrimidin-5-yl-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] 2-hydroxybutanedioate
SMILESCCOc1cc2c(cc1OC)C(c1cncnc1)=N[C@H]1CC[C@H](OC(=O)CC(O)C(=O)O[C@H]3CC[C@@H]4N=C(c5cncnc5)c5cc(OC)c(OCC)cc5[C@@H]4C3)C[C@@H]21
InChIInChI=1S/C44H48N6O9/c1-5-56-39-13-28-30-11-26(7-9-34(30)49-42(24-18-45-22-46-19-24)32(28)15-37(39)54-3)58-41(52)17-36(51)44(53)59-27-8-10-35-31(12-27)29-14-40(57-6-2)38(55-4)16-33(29)43(50-35)25-20-47-23-48-21-25/h13-16,18-23,26-27,30-31,34-36,51H,5-12,17H2,1-4H3/t26-,27-,30-,31-,34-,35-,36?/m0/s1
InChIKeyYLIYEIIUPOQUAX-RLFSDPTQSA-N
XLogP5.33
TPSA186.03 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500804.90
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Analyze bis[(2S,4aS,10bS)-9-ethoxy-8-methoxy-6-pyrimidin-5-yl-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] 2-hydroxybutanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis[(2S,4aS,10bS)-9-ethoxy-8-methoxy-6-pyrimidin-5-yl-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] 2-hydroxybutanedioate?
The IUPAC name of bis[(2S,4aS,10bS)-9-ethoxy-8-methoxy-6-pyrimidin-5-yl-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] 2-hydroxybutanedioate (CID 67022838) is bis[(2S,4aS,10bS)-9-ethoxy-8-methoxy-6-pyrimidin-5-yl-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] 2-hydroxybutanedioate.
What is the SMILES notation for bis[(2S,4aS,10bS)-9-ethoxy-8-methoxy-6-pyrimidin-5-yl-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] 2-hydroxybutanedioate?
The canonical SMILES for bis[(2S,4aS,10bS)-9-ethoxy-8-methoxy-6-pyrimidin-5-yl-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] 2-hydroxybutanedioate is CCOc1cc2c(cc1OC)C(c1cncnc1)=N[C@H]1CC[C@H](OC(=O)CC(O)C(=O)O[C@H]3CC[C@@H]4N=C(c5cncnc5)c5cc(OC)c(OCC)cc5[C@@H]4C3)C[C@@H]21.
What is the InChIKey of bis[(2S,4aS,10bS)-9-ethoxy-8-methoxy-6-pyrimidin-5-yl-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] 2-hydroxybutanedioate?
The InChIKey is YLIYEIIUPOQUAX-RLFSDPTQSA-N. The full InChI is InChI=1S/C44H48N6O9/c1-5-56-39-13-28-30-11-26(7-9-34(30)49-42(24-18-45-22-46-19-24)32(28)15-37(39)54-3)58-41(52)17-36(51)44(53)59-27-8-10-35-31(12-27)29-14-40(57-6-2)38(55-4)16-33(29)43(50-35)25-20-47-23-48-21-25/h13-16,18-23,26-27,30-31,34-36,51H,5-12,17H2,1-4H3/t26-,27-,30-,31-,34-,35-,36?/m0/s1.
What are the key properties of bis[(2S,4aS,10bS)-9-ethoxy-8-methoxy-6-pyrimidin-5-yl-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] 2-hydroxybutanedioate?
bis[(2S,4aS,10bS)-9-ethoxy-8-methoxy-6-pyrimidin-5-yl-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] 2-hydroxybutanedioate has a molecular weight of 804.90 g/mol, XLogP of 5.33, 13 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(2S,4aS,10bS)-9-ethoxy-8-methoxy-6-pyrimidin-5-yl-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] 2-hydroxybutanedioate is sourced from PubChem (CID 67022838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).