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

C28H25NO7 — CID 25224087

IUPAC(2S,3R,4S,4aR)-5-benzyl-2,3,4-trihydroxy-7-phenylmethoxy-2,3,4,4a-tetrahydro-[1,3]dioxolo[4,5-j]phenanthridin-6-one
SMILESO=C1c2c(cc3c(c2OCc2ccccc2)OCO3)C2=C[C@H](O)[C@@H](O)[C@@H](O)[C@@H]2N1Cc1ccccc1
InChIInChI=1S/C28H25NO7/c30-20-11-19-18-12-21-26(36-15-35-21)27(34-14-17-9-5-2-6-10-17)22(18)28(33)29(23(19)25(32)24(20)31)13-16-7-3-1-4-8-16/h1-12,20,23-25,30-32H,13-15H2/t20-,23+,24+,25-/m0/s1
InChIKeyHFRAVIVJXGGNLL-KTJVCJKDSA-N
MW487.51 g/mol
LogP2.50
Rot. Bonds5

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

(2S,3R,4S,4aR)-5-benzyl-2,3,4-trihydroxy-7-phenylmethoxy-2,3,4,4a-tetrahydro-[1,3]dioxolo[4,5-j]phenanthridin-6-one (PubChem CID 25224087) has the molecular formula C28H25NO7 and a molecular weight of 487.51 g/mol. Its IUPAC name is (2S,3R,4S,4aR)-5-benzyl-2,3,4-trihydroxy-7-phenylmethoxy-2,3,4,4a-tetrahydro-[1,3]dioxolo[4,5-j]phenanthridin-6-one.

Molecular Properties

Compound Name(2S,3R,4S,4aR)-5-benzyl-2,3,4-trihydroxy-7-phenylmethoxy-2,3,4,4a-tetrahydro-[1,3]dioxolo[4,5-j]phenanthridin-6-one
PubChem CID25224087
Molecular FormulaC28H25NO7
Molecular Weight487.51 g/mol
Exact Mass487.16
IUPAC Name(2S,3R,4S,4aR)-5-benzyl-2,3,4-trihydroxy-7-phenylmethoxy-2,3,4,4a-tetrahydro-[1,3]dioxolo[4,5-j]phenanthridin-6-one
SMILESO=C1c2c(cc3c(c2OCc2ccccc2)OCO3)C2=C[C@H](O)[C@@H](O)[C@@H](O)[C@@H]2N1Cc1ccccc1
InChIInChI=1S/C28H25NO7/c30-20-11-19-18-12-21-26(36-15-35-21)27(34-14-17-9-5-2-6-10-17)22(18)28(33)29(23(19)25(32)24(20)31)13-16-7-3-1-4-8-16/h1-12,20,23-25,30-32H,13-15H2/t20-,23+,24+,25-/m0/s1
InChIKeyHFRAVIVJXGGNLL-KTJVCJKDSA-N
XLogP2.50
TPSA108.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.51
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S,3R,4S,4aR)-5-benzyl-2,3,4-trihydroxy-7-phenylmethoxy-2,3,4,4a-tetrahydro-[1,3]dioxolo[4,5-j]phenanthridin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,4aR)-5-benzyl-2,3,4-trihydroxy-7-phenylmethoxy-2,3,4,4a-tetrahydro-[1,3]dioxolo[4,5-j]phenanthridin-6-one?
The IUPAC name of (2S,3R,4S,4aR)-5-benzyl-2,3,4-trihydroxy-7-phenylmethoxy-2,3,4,4a-tetrahydro-[1,3]dioxolo[4,5-j]phenanthridin-6-one (CID 25224087) is (2S,3R,4S,4aR)-5-benzyl-2,3,4-trihydroxy-7-phenylmethoxy-2,3,4,4a-tetrahydro-[1,3]dioxolo[4,5-j]phenanthridin-6-one.
What is the SMILES notation for (2S,3R,4S,4aR)-5-benzyl-2,3,4-trihydroxy-7-phenylmethoxy-2,3,4,4a-tetrahydro-[1,3]dioxolo[4,5-j]phenanthridin-6-one?
The canonical SMILES for (2S,3R,4S,4aR)-5-benzyl-2,3,4-trihydroxy-7-phenylmethoxy-2,3,4,4a-tetrahydro-[1,3]dioxolo[4,5-j]phenanthridin-6-one is O=C1c2c(cc3c(c2OCc2ccccc2)OCO3)C2=C[C@H](O)[C@@H](O)[C@@H](O)[C@@H]2N1Cc1ccccc1.
What is the InChIKey of (2S,3R,4S,4aR)-5-benzyl-2,3,4-trihydroxy-7-phenylmethoxy-2,3,4,4a-tetrahydro-[1,3]dioxolo[4,5-j]phenanthridin-6-one?
The InChIKey is HFRAVIVJXGGNLL-KTJVCJKDSA-N. The full InChI is InChI=1S/C28H25NO7/c30-20-11-19-18-12-21-26(36-15-35-21)27(34-14-17-9-5-2-6-10-17)22(18)28(33)29(23(19)25(32)24(20)31)13-16-7-3-1-4-8-16/h1-12,20,23-25,30-32H,13-15H2/t20-,23+,24+,25-/m0/s1.
What are the key properties of (2S,3R,4S,4aR)-5-benzyl-2,3,4-trihydroxy-7-phenylmethoxy-2,3,4,4a-tetrahydro-[1,3]dioxolo[4,5-j]phenanthridin-6-one?
(2S,3R,4S,4aR)-5-benzyl-2,3,4-trihydroxy-7-phenylmethoxy-2,3,4,4a-tetrahydro-[1,3]dioxolo[4,5-j]phenanthridin-6-one has a molecular weight of 487.51 g/mol, XLogP of 2.50, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,4aR)-5-benzyl-2,3,4-trihydroxy-7-phenylmethoxy-2,3,4,4a-tetrahydro-[1,3]dioxolo[4,5-j]phenanthridin-6-one is sourced from PubChem (CID 25224087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).