1-ethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;(2S)-2-hydroxybutanedioic acid

C19H25NO7 — CID 160700766

IUPAC1-ethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;(2S)-2-hydroxybutanedioic acid
SMILESCCOC1C(O)CCC2N=Cc3ccccc3C21.O=C(O)C[C@H](O)C(=O)O
InChIInChI=1S/C15H19NO2.C4H6O5/c1-2-18-15-13(17)8-7-12-14(15)11-6-4-3-5-10(11)9-16-12;5-2(4(8)9)1-3(6)7/h3-6,9,12-15,17H,2,7-8H2,1H3;2,5H,1H2,(H,6,7)(H,8,9)/t;2-/m.0/s1
InChIKeyRQOUZFFIDBXPFZ-WNQIDUERSA-N
MW379.41 g/mol
LogP1.04
Rot. Bonds5

About 1-ethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;(2S)-2-hydroxybutanedioic acid

1-ethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;(2S)-2-hydroxybutanedioic acid (PubChem CID 160700766) has the molecular formula C19H25NO7 and a molecular weight of 379.41 g/mol. Its IUPAC name is 1-ethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;(2S)-2-hydroxybutanedioic acid.

Molecular Properties

Compound Name1-ethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;(2S)-2-hydroxybutanedioic acid
PubChem CID160700766
Molecular FormulaC19H25NO7
Molecular Weight379.41 g/mol
Exact Mass379.16
IUPAC Name1-ethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;(2S)-2-hydroxybutanedioic acid
SMILESCCOC1C(O)CCC2N=Cc3ccccc3C21.O=C(O)C[C@H](O)C(=O)O
InChIInChI=1S/C15H19NO2.C4H6O5/c1-2-18-15-13(17)8-7-12-14(15)11-6-4-3-5-10(11)9-16-12;5-2(4(8)9)1-3(6)7/h3-6,9,12-15,17H,2,7-8H2,1H3;2,5H,1H2,(H,6,7)(H,8,9)/t;2-/m.0/s1
InChIKeyRQOUZFFIDBXPFZ-WNQIDUERSA-N
XLogP1.04
TPSA136.65 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 51.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

1-Ethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol
CID 140633805
1-Methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;hydrochloride
CID 141121513
1-Methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol
CID 141121514
1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 141121526
1-Ethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;hydrochloride
CID 161294902

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;(2S)-2-hydroxybutanedioic acid?
The IUPAC name of 1-ethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;(2S)-2-hydroxybutanedioic acid (CID 160700766) is 1-ethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;(2S)-2-hydroxybutanedioic acid.
What is the SMILES notation for 1-ethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;(2S)-2-hydroxybutanedioic acid?
The canonical SMILES for 1-ethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;(2S)-2-hydroxybutanedioic acid is CCOC1C(O)CCC2N=Cc3ccccc3C21.O=C(O)C[C@H](O)C(=O)O.
What is the InChIKey of 1-ethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;(2S)-2-hydroxybutanedioic acid?
The InChIKey is RQOUZFFIDBXPFZ-WNQIDUERSA-N. The full InChI is InChI=1S/C15H19NO2.C4H6O5/c1-2-18-15-13(17)8-7-12-14(15)11-6-4-3-5-10(11)9-16-12;5-2(4(8)9)1-3(6)7/h3-6,9,12-15,17H,2,7-8H2,1H3;2,5H,1H2,(H,6,7)(H,8,9)/t;2-/m.0/s1.
What are the key properties of 1-ethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;(2S)-2-hydroxybutanedioic acid?
1-ethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;(2S)-2-hydroxybutanedioic acid has a molecular weight of 379.41 g/mol, XLogP of 1.04, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;(2S)-2-hydroxybutanedioic acid is sourced from PubChem (CID 160700766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).