(2S,3R,4S,4aR)-2,3,4-trihydroxy-7-(naphthalen-2-ylmethoxy)-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-6-one

C25H21NO7 — CID 24956202

IUPAC(2S,3R,4S,4aR)-2,3,4-trihydroxy-7-(naphthalen-2-ylmethoxy)-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-6-one
SMILESO=C1N[C@@H]2C(=C[C@H](O)[C@@H](O)[C@H]2O)c2cc3c(c(OCc4ccc5ccccc5c4)c21)OCO3
InChIInChI=1S/C25H21NO7/c27-17-8-16-15-9-18-23(33-11-32-18)24(19(15)25(30)26-20(16)22(29)21(17)28)31-10-12-5-6-13-3-1-2-4-14(13)7-12/h1-9,17,20-22,27-29H,10-11H2,(H,26,30)/t17-,20+,21+,22-/m0/s1
InChIKeyXHESYQAENZTTEW-UPZYVNNASA-N
MW447.44 g/mol
LogP1.74
Rot. Bonds3

About (2S,3R,4S,4aR)-2,3,4-trihydroxy-7-(naphthalen-2-ylmethoxy)-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-6-one

(2S,3R,4S,4aR)-2,3,4-trihydroxy-7-(naphthalen-2-ylmethoxy)-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-6-one (PubChem CID 24956202) has the molecular formula C25H21NO7 and a molecular weight of 447.44 g/mol. Its IUPAC name is (2S,3R,4S,4aR)-2,3,4-trihydroxy-7-(naphthalen-2-ylmethoxy)-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-6-one.

Molecular Properties

Compound Name(2S,3R,4S,4aR)-2,3,4-trihydroxy-7-(naphthalen-2-ylmethoxy)-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-6-one
PubChem CID24956202
Molecular FormulaC25H21NO7
Molecular Weight447.44 g/mol
Exact Mass447.13
IUPAC Name(2S,3R,4S,4aR)-2,3,4-trihydroxy-7-(naphthalen-2-ylmethoxy)-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-6-one
SMILESO=C1N[C@@H]2C(=C[C@H](O)[C@@H](O)[C@H]2O)c2cc3c(c(OCc4ccc5ccccc5c4)c21)OCO3
InChIInChI=1S/C25H21NO7/c27-17-8-16-15-9-18-23(33-11-32-18)24(19(15)25(30)26-20(16)22(29)21(17)28)31-10-12-5-6-13-3-1-2-4-14(13)7-12/h1-9,17,20-22,27-29H,10-11H2,(H,26,30)/t17-,20+,21+,22-/m0/s1
InChIKeyXHESYQAENZTTEW-UPZYVNNASA-N
XLogP1.74
TPSA117.48 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.44
LogP ≤ 51.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S,3R,4S,4aR)-2,3,4-trihydroxy-7-(naphthalen-2-ylmethoxy)-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-6-one 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 (2S,3R,4S,4aR)-2,3,4-trihydroxy-7-(naphthalen-2-ylmethoxy)-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-6-one?
The IUPAC name of (2S,3R,4S,4aR)-2,3,4-trihydroxy-7-(naphthalen-2-ylmethoxy)-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-6-one (CID 24956202) is (2S,3R,4S,4aR)-2,3,4-trihydroxy-7-(naphthalen-2-ylmethoxy)-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-6-one.
What is the SMILES notation for (2S,3R,4S,4aR)-2,3,4-trihydroxy-7-(naphthalen-2-ylmethoxy)-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-6-one?
The canonical SMILES for (2S,3R,4S,4aR)-2,3,4-trihydroxy-7-(naphthalen-2-ylmethoxy)-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-6-one is O=C1N[C@@H]2C(=C[C@H](O)[C@@H](O)[C@H]2O)c2cc3c(c(OCc4ccc5ccccc5c4)c21)OCO3.
What is the InChIKey of (2S,3R,4S,4aR)-2,3,4-trihydroxy-7-(naphthalen-2-ylmethoxy)-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-6-one?
The InChIKey is XHESYQAENZTTEW-UPZYVNNASA-N. The full InChI is InChI=1S/C25H21NO7/c27-17-8-16-15-9-18-23(33-11-32-18)24(19(15)25(30)26-20(16)22(29)21(17)28)31-10-12-5-6-13-3-1-2-4-14(13)7-12/h1-9,17,20-22,27-29H,10-11H2,(H,26,30)/t17-,20+,21+,22-/m0/s1.
What are the key properties of (2S,3R,4S,4aR)-2,3,4-trihydroxy-7-(naphthalen-2-ylmethoxy)-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-6-one?
(2S,3R,4S,4aR)-2,3,4-trihydroxy-7-(naphthalen-2-ylmethoxy)-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-6-one has a molecular weight of 447.44 g/mol, XLogP of 1.74, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,4aR)-2,3,4-trihydroxy-7-(naphthalen-2-ylmethoxy)-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-6-one is sourced from PubChem (CID 24956202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).