(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-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoate

C24H31NO15 — CID 163050046

IUPAC(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-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoate
SMILESCC(CC(=O)OC1C(O)C(O)C(O)C2NC(=O)c3c(cc4c(c3O)OCO4)C21)OC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C24H31NO15/c1-6(38-24-20(34)17(31)14(28)9(4-26)39-24)2-10(27)40-22-11-7-3-8-21(37-5-36-8)15(29)12(7)23(35)25-13(11)16(30)18(32)19(22)33/h3,6,9,11,13-14,16-20,22,24,26,28-34H,2,4-5H2,1H3,(H,25,35)
InChIKeyQGRGVCXBYQUGHI-UHFFFAOYSA-N
MW573.50 g/mol
LogP-4.08
Rot. Bonds6

About (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-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoate

(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-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoate (PubChem CID 163050046) has the molecular formula C24H31NO15 and a molecular weight of 573.50 g/mol. Its IUPAC name is (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-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoate.

Molecular Properties

Compound Name(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-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoate
PubChem CID163050046
Molecular FormulaC24H31NO15
Molecular Weight573.50 g/mol
Exact Mass573.17
IUPAC Name(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-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoate
SMILESCC(CC(=O)OC1C(O)C(O)C(O)C2NC(=O)c3c(cc4c(c3O)OCO4)C21)OC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C24H31NO15/c1-6(38-24-20(34)17(31)14(28)9(4-26)39-24)2-10(27)40-22-11-7-3-8-21(37-5-36-8)15(29)12(7)23(35)25-13(11)16(30)18(32)19(22)33/h3,6,9,11,13-14,16-20,22,24,26,28-34H,2,4-5H2,1H3,(H,25,35)
InChIKeyQGRGVCXBYQUGHI-UHFFFAOYSA-N
XLogP-4.08
TPSA254.16 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500573.50
LogP ≤ 5-4.08
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

Analyze (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-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoate with MolForge

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Related Compounds

(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
(1S,2S,3R,4S,4aR,11bR)-2,3,4,7-tetrahydroxy-1-(hydroxymethyl)-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-6-one
CID 53380920
(1R,2R,3S,4S,4aR,11bR)-1,2,3,4,7-pentahydroxy-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-6-one
CID 154497155
2,3,4,7-tetrahydroxy-1-(2-methylpropylamino)-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-6-one
CID 75092685
[(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
[(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
(2S,3S,4S,4aR,11bR)-2,3,4,7-tetrahydroxy-1-piperidin-1-yl-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-6-one
CID 70919157
(2S,3R,4S,4aR)-2,3,4,7-tetrahydroxy-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-6-one
CID 11120422
(5aR,8aR,9S)-9-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CID 162913659
(5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CID 124903538
N-[(2S,3R,4S,4aR)-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-[(dimethylamino)methyl]benzamide
CID 163748612
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

Frequently Asked Questions

What is the IUPAC name of (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-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoate?
The IUPAC name of (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-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoate (CID 163050046) is (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-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoate.
What is the SMILES notation for (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-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoate?
The canonical SMILES for (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-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoate is CC(CC(=O)OC1C(O)C(O)C(O)C2NC(=O)c3c(cc4c(c3O)OCO4)C21)OC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of (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-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoate?
The InChIKey is QGRGVCXBYQUGHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO15/c1-6(38-24-20(34)17(31)14(28)9(4-26)39-24)2-10(27)40-22-11-7-3-8-21(37-5-36-8)15(29)12(7)23(35)25-13(11)16(30)18(32)19(22)33/h3,6,9,11,13-14,16-20,22,24,26,28-34H,2,4-5H2,1H3,(H,25,35).
What are the key properties of (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-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoate?
(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-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoate has a molecular weight of 573.50 g/mol, XLogP of -4.08, 6 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (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-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoate is sourced from PubChem (CID 163050046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).