[(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(1-methyl-6-oxo-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate

C28H36N2O10 — CID 67022545

IUPAC[(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(1-methyl-6-oxo-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
SMILESCCOc1cc2c(cc1OC)C(c1ccc(=O)n(C)c1)=N[C@@H]1CC[C@@H](OC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C[C@H]21
InChIInChI=1S/C28H36N2O10/c1-4-39-22-10-16-17-9-15(40-28(37)27(36)26(35)25(34)20(32)13-31)6-7-19(17)29-24(18(16)11-21(22)38-3)14-5-8-23(33)30(2)12-14/h5,8,10-12,15,17,19-20,25-27,31-32,34-36H,4,6-7,9,13H2,1-3H3/t15-,17-,19-,20-,25-,26+,27-/m1/s1
InChIKeyQMOOEKBIYBERPP-IAQYZDINSA-N
MW560.60 g/mol
LogP-0.37
Rot. Bonds10

About [(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(1-methyl-6-oxo-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate

[(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(1-methyl-6-oxo-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate (PubChem CID 67022545) has the molecular formula C28H36N2O10 and a molecular weight of 560.60 g/mol. Its IUPAC name is [(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(1-methyl-6-oxo-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate.

Molecular Properties

Compound Name[(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(1-methyl-6-oxo-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
PubChem CID67022545
Molecular FormulaC28H36N2O10
Molecular Weight560.60 g/mol
Exact Mass560.24
IUPAC Name[(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(1-methyl-6-oxo-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
SMILESCCOc1cc2c(cc1OC)C(c1ccc(=O)n(C)c1)=N[C@@H]1CC[C@@H](OC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C[C@H]21
InChIInChI=1S/C28H36N2O10/c1-4-39-22-10-16-17-9-15(40-28(37)27(36)26(35)25(34)20(32)13-31)6-7-19(17)29-24(18(16)11-21(22)38-3)14-5-8-23(33)30(2)12-14/h5,8,10-12,15,17,19-20,25-27,31-32,34-36H,4,6-7,9,13H2,1-3H3/t15-,17-,19-,20-,25-,26+,27-/m1/s1
InChIKeyQMOOEKBIYBERPP-IAQYZDINSA-N
XLogP-0.37
TPSA180.27 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.60
LogP ≤ 5-0.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze [(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(1-methyl-6-oxo-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(1-methyl-6-oxo-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate?
The IUPAC name of [(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(1-methyl-6-oxo-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate (CID 67022545) is [(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(1-methyl-6-oxo-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate.
What is the SMILES notation for [(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(1-methyl-6-oxo-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate?
The canonical SMILES for [(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(1-methyl-6-oxo-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate is CCOc1cc2c(cc1OC)C(c1ccc(=O)n(C)c1)=N[C@@H]1CC[C@@H](OC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C[C@H]21.
What is the InChIKey of [(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(1-methyl-6-oxo-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate?
The InChIKey is QMOOEKBIYBERPP-IAQYZDINSA-N. The full InChI is InChI=1S/C28H36N2O10/c1-4-39-22-10-16-17-9-15(40-28(37)27(36)26(35)25(34)20(32)13-31)6-7-19(17)29-24(18(16)11-21(22)38-3)14-5-8-23(33)30(2)12-14/h5,8,10-12,15,17,19-20,25-27,31-32,34-36H,4,6-7,9,13H2,1-3H3/t15-,17-,19-,20-,25-,26+,27-/m1/s1.
What are the key properties of [(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(1-methyl-6-oxo-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate?
[(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(1-methyl-6-oxo-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate has a molecular weight of 560.60 g/mol, XLogP of -0.37, 10 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(1-methyl-6-oxo-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate is sourced from PubChem (CID 67022545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).