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

C22H23NO11 — CID 56951274

IUPAC[(1R,2R,3S,4R,4aR,11bR)-2,3,4-triacetyloxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2c3cc4c(cc3C(=O)N[C@H]2[C@H]1OC(C)=O)OCO4
InChIInChI=1S/C22H23NO11/c1-8(24)31-18-16-12-5-14-15(30-7-29-14)6-13(12)22(28)23-17(16)19(32-9(2)25)21(34-11(4)27)20(18)33-10(3)26/h5-6,16-21H,7H2,1-4H3,(H,23,28)/t16-,17-,18-,19-,20-,21+/m1/s1
InChIKeyQFDOYHJWDVZRDI-UFOPBENGSA-N
MW477.42 g/mol
LogP0.35
Rot. Bonds4

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

[(1R,2R,3S,4R,4aR,11bR)-2,3,4-triacetyloxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl] acetate (PubChem CID 56951274) has the molecular formula C22H23NO11 and a molecular weight of 477.42 g/mol. Its IUPAC name is [(1R,2R,3S,4R,4aR,11bR)-2,3,4-triacetyloxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl] acetate.

Molecular Properties

Compound Name[(1R,2R,3S,4R,4aR,11bR)-2,3,4-triacetyloxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl] acetate
PubChem CID56951274
Molecular FormulaC22H23NO11
Molecular Weight477.42 g/mol
Exact Mass477.13
IUPAC Name[(1R,2R,3S,4R,4aR,11bR)-2,3,4-triacetyloxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2c3cc4c(cc3C(=O)N[C@H]2[C@H]1OC(C)=O)OCO4
InChIInChI=1S/C22H23NO11/c1-8(24)31-18-16-12-5-14-15(30-7-29-14)6-13(12)22(28)23-17(16)19(32-9(2)25)21(34-11(4)27)20(18)33-10(3)26/h5-6,16-21H,7H2,1-4H3,(H,23,28)/t16-,17-,18-,19-,20-,21+/m1/s1
InChIKeyQFDOYHJWDVZRDI-UFOPBENGSA-N
XLogP0.35
TPSA152.76 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.42
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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

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Related Compounds

[(1R,2S,3S,4S,4aR,11bR)-2,3,4,7-tetraacetyloxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl] acetate
CID 15086290
[(2S,3S,4aS,11bR)-3-acetyloxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-2-yl] acetate
CID 102015672
(2,3,4-trihydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl)methyl acetate
CID 75152173
methyl (1R,2S,3R,4S,4aR,11bR)-2,3,4-trihydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridine-1-carboxylate
CID 24777968
[(5aR,6S,7S,8S,9R,9aR)-6,7,8-triacetyloxy-11-methoxy-4-oxo-5a,6,7,8,9,9a-hexahydro-5H-[1,3]dioxolo[4,5-i]phenanthridin-9-yl] benzoate
CID 12039110
(2S,3R,4S,4aR,11bR)-3,4-dihydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridine-2-carbaldehyde
CID 89049953
[(1S,17S,18R)-18-acetyloxy-11-oxo-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9-trien-17-yl] acetate
CID 90662654
(1R,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-2,4(8),9-trien-11-one
CID 11624130
[(1R,2S,3S,4S,4aR,11bR)-2,3,4-triacetyloxy-5-[(4-methoxyphenyl)methyl]-6-oxo-1,2,3,4,4a,11b-hexahydro-[1,3]dioxolo[4,5-j]phenanthridin-1-yl] acetate
CID 11039264
(3R,4S,4aR,11bS)-3,4-dihydroxy-4,4a,5,11b-tetrahydro-3H-[1,3]dioxolo[4,5-j]phenanthridin-6-one
CID 101486708
(2R,8S)-4,14,16-trioxa-9-azapentacyclo[9.7.0.02,8.03,5.013,17]octadeca-1(18),11,13(17)-trien-10-one
CID 101410712
[(1R,2S,3S,4S,5R,6S)-2,3,4-triacetyloxy-6-(1,3-benzodioxol-5-yl)-5-(methoxycarbonylamino)cyclohexyl] acetate
CID 72695980

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S,4R,4aR,11bR)-2,3,4-triacetyloxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl] acetate?
The IUPAC name of [(1R,2R,3S,4R,4aR,11bR)-2,3,4-triacetyloxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl] acetate (CID 56951274) is [(1R,2R,3S,4R,4aR,11bR)-2,3,4-triacetyloxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl] acetate.
What is the SMILES notation for [(1R,2R,3S,4R,4aR,11bR)-2,3,4-triacetyloxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl] acetate?
The canonical SMILES for [(1R,2R,3S,4R,4aR,11bR)-2,3,4-triacetyloxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl] acetate is CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2c3cc4c(cc3C(=O)N[C@H]2[C@H]1OC(C)=O)OCO4.
What is the InChIKey of [(1R,2R,3S,4R,4aR,11bR)-2,3,4-triacetyloxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl] acetate?
The InChIKey is QFDOYHJWDVZRDI-UFOPBENGSA-N. The full InChI is InChI=1S/C22H23NO11/c1-8(24)31-18-16-12-5-14-15(30-7-29-14)6-13(12)22(28)23-17(16)19(32-9(2)25)21(34-11(4)27)20(18)33-10(3)26/h5-6,16-21H,7H2,1-4H3,(H,23,28)/t16-,17-,18-,19-,20-,21+/m1/s1.
What are the key properties of [(1R,2R,3S,4R,4aR,11bR)-2,3,4-triacetyloxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl] acetate?
[(1R,2R,3S,4R,4aR,11bR)-2,3,4-triacetyloxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl] acetate has a molecular weight of 477.42 g/mol, XLogP of 0.35, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S,4R,4aR,11bR)-2,3,4-triacetyloxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl] acetate is sourced from PubChem (CID 56951274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).