1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate

C19H25NO7 — CID 141121526

IUPAC1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
SMILESO=C(OC1CCC2N=Cc3ccccc3C2C1)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C19H25NO7/c21-9-15(22)16(23)17(24)18(25)19(26)27-11-5-6-14-13(7-11)12-4-2-1-3-10(12)8-20-14/h1-4,8,11,13-18,21-25H,5-7,9H2/t11?,13?,14?,15-,16-,17+,18-/m1/s1
InChIKeyJVXCSBQSVOSXBG-AUPBIWLOSA-N
MW379.41 g/mol
LogP-0.90
Rot. Bonds6

About 1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate

1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate (PubChem CID 141121526) has the molecular formula C19H25NO7 and a molecular weight of 379.41 g/mol. Its IUPAC name is 1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate.

Molecular Properties

Compound Name1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
PubChem CID141121526
Molecular FormulaC19H25NO7
Molecular Weight379.41 g/mol
Exact Mass379.16
IUPAC Name1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
SMILESO=C(OC1CCC2N=Cc3ccccc3C2C1)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C19H25NO7/c21-9-15(22)16(23)17(24)18(25)19(26)27-11-5-6-14-13(7-11)12-4-2-1-3-10(12)8-20-14/h1-4,8,11,13-18,21-25H,5-7,9H2/t11?,13?,14?,15-,16-,17+,18-/m1/s1
InChIKeyJVXCSBQSVOSXBG-AUPBIWLOSA-N
XLogP-0.90
TPSA139.81 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 5-0.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

5-(1,2,3,4,4a,10b-Hexahydrophenanthridin-2-yloxy)-4,5-dioxopentanoic acid
CID 141150426
1-ethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol;(2S)-2-hydroxybutanedioic acid
CID 160700766

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate?
The IUPAC name of 1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate (CID 141121526) is 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 1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate?
The canonical SMILES for 1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate is O=C(OC1CCC2N=Cc3ccccc3C2C1)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of 1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate?
The InChIKey is JVXCSBQSVOSXBG-AUPBIWLOSA-N. The full InChI is InChI=1S/C19H25NO7/c21-9-15(22)16(23)17(24)18(25)19(26)27-11-5-6-14-13(7-11)12-4-2-1-3-10(12)8-20-14/h1-4,8,11,13-18,21-25H,5-7,9H2/t11?,13?,14?,15-,16-,17+,18-/m1/s1.
What are the key properties of 1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate?
1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate has a molecular weight of 379.41 g/mol, XLogP of -0.90, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate is sourced from PubChem (CID 141121526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).