[(1S,2S,3R,4S,4aR,11bR)-2,3,4,7-tetrahydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl]methyl benzoate

C22H21NO9 — CID 71533609

IUPAC[(1S,2S,3R,4S,4aR,11bR)-2,3,4,7-tetrahydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl]methyl benzoate
SMILESO=C(OC[C@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@@H]2NC(=O)c3c(cc4c(c3O)OCO4)[C@@H]12)c1ccccc1
InChIInChI=1S/C22H21NO9/c24-16-11(7-30-22(29)9-4-2-1-3-5-9)13-10-6-12-20(32-8-31-12)17(25)14(10)21(28)23-15(13)18(26)19(16)27/h1-6,11,13,15-16,18-19,24-27H,7-8H2,(H,23,28)/t11-,13+,15-,16+,18+,19-/m1/s1
InChIKeyICMKSMAPEZJQLF-XZCHKOFUSA-N
MW443.41 g/mol
LogP-0.11
Rot. Bonds3

About [(1S,2S,3R,4S,4aR,11bR)-2,3,4,7-tetrahydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl]methyl benzoate

[(1S,2S,3R,4S,4aR,11bR)-2,3,4,7-tetrahydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl]methyl benzoate (PubChem CID 71533609) has the molecular formula C22H21NO9 and a molecular weight of 443.41 g/mol. Its IUPAC name is [(1S,2S,3R,4S,4aR,11bR)-2,3,4,7-tetrahydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl]methyl benzoate.

Molecular Properties

Compound Name[(1S,2S,3R,4S,4aR,11bR)-2,3,4,7-tetrahydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl]methyl benzoate
PubChem CID71533609
Molecular FormulaC22H21NO9
Molecular Weight443.41 g/mol
Exact Mass443.12
IUPAC Name[(1S,2S,3R,4S,4aR,11bR)-2,3,4,7-tetrahydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl]methyl benzoate
SMILESO=C(OC[C@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@@H]2NC(=O)c3c(cc4c(c3O)OCO4)[C@@H]12)c1ccccc1
InChIInChI=1S/C22H21NO9/c24-16-11(7-30-22(29)9-4-2-1-3-5-9)13-10-6-12-20(32-8-31-12)17(25)14(10)21(28)23-15(13)18(26)19(16)27/h1-6,11,13,15-16,18-19,24-27H,7-8H2,(H,23,28)/t11-,13+,15-,16+,18+,19-/m1/s1
InChIKeyICMKSMAPEZJQLF-XZCHKOFUSA-N
XLogP-0.11
TPSA154.78 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.41
LogP ≤ 5-0.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze [(1S,2S,3R,4S,4aR,11bR)-2,3,4,7-tetrahydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl]methyl benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4S,4aR,11bR)-2,3,4,7-tetrahydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl]methyl benzoate?
The IUPAC name of [(1S,2S,3R,4S,4aR,11bR)-2,3,4,7-tetrahydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl]methyl benzoate (CID 71533609) is [(1S,2S,3R,4S,4aR,11bR)-2,3,4,7-tetrahydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl]methyl benzoate.
What is the SMILES notation for [(1S,2S,3R,4S,4aR,11bR)-2,3,4,7-tetrahydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl]methyl benzoate?
The canonical SMILES for [(1S,2S,3R,4S,4aR,11bR)-2,3,4,7-tetrahydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl]methyl benzoate is O=C(OC[C@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@@H]2NC(=O)c3c(cc4c(c3O)OCO4)[C@@H]12)c1ccccc1.
What is the InChIKey of [(1S,2S,3R,4S,4aR,11bR)-2,3,4,7-tetrahydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl]methyl benzoate?
The InChIKey is ICMKSMAPEZJQLF-XZCHKOFUSA-N. The full InChI is InChI=1S/C22H21NO9/c24-16-11(7-30-22(29)9-4-2-1-3-5-9)13-10-6-12-20(32-8-31-12)17(25)14(10)21(28)23-15(13)18(26)19(16)27/h1-6,11,13,15-16,18-19,24-27H,7-8H2,(H,23,28)/t11-,13+,15-,16+,18+,19-/m1/s1.
What are the key properties of [(1S,2S,3R,4S,4aR,11bR)-2,3,4,7-tetrahydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl]methyl benzoate?
[(1S,2S,3R,4S,4aR,11bR)-2,3,4,7-tetrahydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl]methyl benzoate has a molecular weight of 443.41 g/mol, XLogP of -0.11, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R,4S,4aR,11bR)-2,3,4,7-tetrahydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl]methyl benzoate is sourced from PubChem (CID 71533609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).