[(2S,3S,4S,4aR)-3,4,7-trihydroxy-6-oxo-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

C36H43NO8 — CID 71231908

IUPAC[(2S,3S,4S,4aR)-3,4,7-trihydroxy-6-oxo-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H]1C=C2c3cc4c(c(O)c3C(=O)N[C@H]2[C@H](O)[C@@H]1O)OCO4
InChIInChI=1S/C36H43NO8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-29(38)45-27-23-26-25-22-28-35(44-24-43-28)33(40)30(25)36(42)37-31(26)34(41)32(27)39/h3-4,6-7,9-10,12-13,15-16,18-19,22-23,27,31-32,34,39-41H,2,5,8,11,14,17,20-21,24H2,1H3,(H,37,42)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-/t27-,31+,32+,34-/m0/s1
InChIKeyBBBZCVGUNWIYKF-AUSARWADSA-N
MW617.74 g/mol
LogP5.74
Rot. Bonds15

About [(2S,3S,4S,4aR)-3,4,7-trihydroxy-6-oxo-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

[(2S,3S,4S,4aR)-3,4,7-trihydroxy-6-oxo-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate (PubChem CID 71231908) has the molecular formula C36H43NO8 and a molecular weight of 617.74 g/mol. Its IUPAC name is [(2S,3S,4S,4aR)-3,4,7-trihydroxy-6-oxo-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate.

Molecular Properties

Compound Name[(2S,3S,4S,4aR)-3,4,7-trihydroxy-6-oxo-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
PubChem CID71231908
Molecular FormulaC36H43NO8
Molecular Weight617.74 g/mol
Exact Mass617.30
IUPAC Name[(2S,3S,4S,4aR)-3,4,7-trihydroxy-6-oxo-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H]1C=C2c3cc4c(c(O)c3C(=O)N[C@H]2[C@H](O)[C@@H]1O)OCO4
InChIInChI=1S/C36H43NO8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-29(38)45-27-23-26-25-22-28-35(44-24-43-28)33(40)30(25)36(42)37-31(26)34(41)32(27)39/h3-4,6-7,9-10,12-13,15-16,18-19,22-23,27,31-32,34,39-41H,2,5,8,11,14,17,20-21,24H2,1H3,(H,37,42)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-/t27-,31+,32+,34-/m0/s1
InChIKeyBBBZCVGUNWIYKF-AUSARWADSA-N
XLogP5.74
TPSA134.55 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.74
LogP ≤ 55.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2S,3S,4S,4aR)-3,4,7-trihydroxy-6-oxo-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate with MolForge

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Related Compounds

3-[[(2S,3R,4S,4aR)-2,3,4-trihydroxy-6-oxo-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-7-yl]oxy]propyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
CID 90348195
(2R,3S,4R,4aS)-2,3,4,7-tetrahydroxy-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-6-one
CID 24888046
2,3,4,7-tetrahydroxy-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-6-one;2,3,4-trihydroxy-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-6-one
CID 158914669
(2S,3R,4S,4aR)-2,3,4-trihydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-6-one
CID 25223780
(2,3,4,7-tetrahydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl) 3-hydroxybutanoate
CID 85141237
[(1R,2S,3S,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]carbamic acid
CID 89477231
methyl (4E,7E)-deca-4,7-dienoate
CID 102118317
ethyl (4Z,7E,10E,13Z,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate
CID 53249755
[(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
N-[(1R,2S,3R,4S,4aR,11bS)-2,3,4,7-tetrahydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl]-4-fluorobenzamide
CID 45101284
(1R,13R,14S,18R,19S,20R)-9,16,19,20-tetrahydroxy-16-oxo-5,7,15,17-tetraoxa-12-aza-16λ5-phosphapentacyclo[11.7.0.02,10.04,8.014,18]icosa-2,4(8),9-trien-11-one
CID 11326827
(13R,14S,18R,19S)-19-hydroxy-16,16-dimethyl-5,7,15,17-tetraoxa-12-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-1(20),2,4(8),9-tetraen-11-one
CID 11638509

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,4aR)-3,4,7-trihydroxy-6-oxo-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?
The IUPAC name of [(2S,3S,4S,4aR)-3,4,7-trihydroxy-6-oxo-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate (CID 71231908) is [(2S,3S,4S,4aR)-3,4,7-trihydroxy-6-oxo-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate.
What is the SMILES notation for [(2S,3S,4S,4aR)-3,4,7-trihydroxy-6-oxo-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?
The canonical SMILES for [(2S,3S,4S,4aR)-3,4,7-trihydroxy-6-oxo-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H]1C=C2c3cc4c(c(O)c3C(=O)N[C@H]2[C@H](O)[C@@H]1O)OCO4.
What is the InChIKey of [(2S,3S,4S,4aR)-3,4,7-trihydroxy-6-oxo-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?
The InChIKey is BBBZCVGUNWIYKF-AUSARWADSA-N. The full InChI is InChI=1S/C36H43NO8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-29(38)45-27-23-26-25-22-28-35(44-24-43-28)33(40)30(25)36(42)37-31(26)34(41)32(27)39/h3-4,6-7,9-10,12-13,15-16,18-19,22-23,27,31-32,34,39-41H,2,5,8,11,14,17,20-21,24H2,1H3,(H,37,42)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-/t27-,31+,32+,34-/m0/s1.
What are the key properties of [(2S,3S,4S,4aR)-3,4,7-trihydroxy-6-oxo-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?
[(2S,3S,4S,4aR)-3,4,7-trihydroxy-6-oxo-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate has a molecular weight of 617.74 g/mol, XLogP of 5.74, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,4aR)-3,4,7-trihydroxy-6-oxo-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate is sourced from PubChem (CID 71231908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).