[(1R,2S,3S,4R)-1,3-diacetyloxy-2,4,9-trihydroxy-2-methyl-5,10-dioxo-1,3,4,11-tetrahydrobenzo[b]fluoren-11-yl]azaniumylideneazanide

C22H20N2O9 — CID 163156020

IUPAC[(1R,2S,3S,4R)-1,3-diacetyloxy-2,4,9-trihydroxy-2-methyl-5,10-dioxo-1,3,4,11-tetrahydrobenzo[b]fluoren-11-yl]azaniumylideneazanide
SMILESCC(=O)O[C@@H]1C2=C(C3=C(C(=O)c4c(O)cccc4C3=O)C2[NH+]=[N-])[C@@H](O)[C@H](OC(C)=O)[C@@]1(C)O
InChIInChI=1S/C22H20N2O9/c1-7(25)32-20-15-13(19(30)21(22(20,3)31)33-8(2)26)12-14(16(15)24-23)18(29)11-9(17(12)28)5-4-6-10(11)27/h4-6,16,19-21,24,27,30-31H,1-3H3/t16?,19-,20-,21+,22+/m1/s1
InChIKeyPDCBOVYWURQLNP-OHWXQCLISA-N
MW456.41 g/mol
LogP-1.16
Rot. Bonds3

About [(1R,2S,3S,4R)-1,3-diacetyloxy-2,4,9-trihydroxy-2-methyl-5,10-dioxo-1,3,4,11-tetrahydrobenzo[b]fluoren-11-yl]azaniumylideneazanide

[(1R,2S,3S,4R)-1,3-diacetyloxy-2,4,9-trihydroxy-2-methyl-5,10-dioxo-1,3,4,11-tetrahydrobenzo[b]fluoren-11-yl]azaniumylideneazanide (PubChem CID 163156020) has the molecular formula C22H20N2O9 and a molecular weight of 456.41 g/mol. Its IUPAC name is [(1R,2S,3S,4R)-1,3-diacetyloxy-2,4,9-trihydroxy-2-methyl-5,10-dioxo-1,3,4,11-tetrahydrobenzo[b]fluoren-11-yl]azaniumylideneazanide.

Molecular Properties

Compound Name[(1R,2S,3S,4R)-1,3-diacetyloxy-2,4,9-trihydroxy-2-methyl-5,10-dioxo-1,3,4,11-tetrahydrobenzo[b]fluoren-11-yl]azaniumylideneazanide
PubChem CID163156020
Molecular FormulaC22H20N2O9
Molecular Weight456.41 g/mol
Exact Mass456.12
IUPAC Name[(1R,2S,3S,4R)-1,3-diacetyloxy-2,4,9-trihydroxy-2-methyl-5,10-dioxo-1,3,4,11-tetrahydrobenzo[b]fluoren-11-yl]azaniumylideneazanide
SMILESCC(=O)O[C@@H]1C2=C(C3=C(C(=O)c4c(O)cccc4C3=O)C2[NH+]=[N-])[C@@H](O)[C@H](OC(C)=O)[C@@]1(C)O
InChIInChI=1S/C22H20N2O9/c1-7(25)32-20-15-13(19(30)21(22(20,3)31)33-8(2)26)12-14(16(15)24-23)18(29)11-9(17(12)28)5-4-6-10(11)27/h4-6,16,19-21,24,27,30-31H,1-3H3/t16?,19-,20-,21+,22+/m1/s1
InChIKeyPDCBOVYWURQLNP-OHWXQCLISA-N
XLogP-1.16
TPSA183.70 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.41
LogP ≤ 5-1.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

[(1S,2R,3S,4R)-2-acetyloxy-1,3,4,9-tetrahydroxy-2-methyl-5,10-dioxo-1,3,4,11-tetrahydrobenzo[b]fluoren-11-yl]azaniumylideneazanide
CID 163173883
[(1R,2R,3R,4S)-11-diazo-2,3,4,9-tetrahydroxy-2-methyl-5,10-dioxo-3,4,4b,10a-tetrahydro-1H-benzo[h]fluoren-1-yl] acetate
CID 23657841
[(1S,2R,3S,4R)-1,3,4,8-tetrahydroxy-6-methoxy-3-methyl-9,10-dioxo-2,4-dihydro-1H-anthracen-2-yl] acetate
CID 57380591
[(1R,2R,3R,4S)-1-acetyloxy-11-hydrazinylidene-2,4,5,9,10-pentahydroxy-2-methyl-3,4-dihydro-1H-benzo[b]fluoren-3-yl] acetate
CID 163127700
[(1R,2R,4S)-2-ethyl-2,4,5,7,12-pentahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracen-1-yl] acetate
CID 14832179
1,2,3,4,5-pentahydroxy-1,2,3,4-tetrahydroanthracene-9,10-dione
CID 141286247
[(2R,3R,4R,6R)-6-[(1S,4R,4aS,5S,6S,12bS)-4,5-diacetyloxy-1,4a,6,8,12b-pentahydroxy-3-methyl-7,12-dioxo-1,4,5,6-tetrahydrobenzo[a]anthracen-9-yl]-3-hydroxy-2-methyloxan-4-yl] benzoate
CID 10699964
[(1R,3S)-8-hydroxy-3-methyl-7,12-dioxo-1,2,3,4-tetrahydrobenzo[a]anthracen-1-yl] acetate
CID 11089416
[(3'S,4'S,6'S,11S,15S)-3',4-dihydroxy-6'-methyl-2,9,13-trioxospiro[12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),4,6-tetraene-17,2'-oxane]-4'-yl] acetate
CID 163021738
2-(4,9-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl)acetic acid
CID 163056299
2-[(1R,3R)-4,9-dihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid
CID 163056300
(2,4,8-triacetyloxy-3-hydroxy-6-methoxy-3-methyl-9,10-dioxo-2,4-dihydro-1H-anthracen-1-yl) acetate
CID 163053408

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3S,4R)-1,3-diacetyloxy-2,4,9-trihydroxy-2-methyl-5,10-dioxo-1,3,4,11-tetrahydrobenzo[b]fluoren-11-yl]azaniumylideneazanide?
The IUPAC name of [(1R,2S,3S,4R)-1,3-diacetyloxy-2,4,9-trihydroxy-2-methyl-5,10-dioxo-1,3,4,11-tetrahydrobenzo[b]fluoren-11-yl]azaniumylideneazanide (CID 163156020) is [(1R,2S,3S,4R)-1,3-diacetyloxy-2,4,9-trihydroxy-2-methyl-5,10-dioxo-1,3,4,11-tetrahydrobenzo[b]fluoren-11-yl]azaniumylideneazanide.
What is the SMILES notation for [(1R,2S,3S,4R)-1,3-diacetyloxy-2,4,9-trihydroxy-2-methyl-5,10-dioxo-1,3,4,11-tetrahydrobenzo[b]fluoren-11-yl]azaniumylideneazanide?
The canonical SMILES for [(1R,2S,3S,4R)-1,3-diacetyloxy-2,4,9-trihydroxy-2-methyl-5,10-dioxo-1,3,4,11-tetrahydrobenzo[b]fluoren-11-yl]azaniumylideneazanide is CC(=O)O[C@@H]1C2=C(C3=C(C(=O)c4c(O)cccc4C3=O)C2[NH+]=[N-])[C@@H](O)[C@H](OC(C)=O)[C@@]1(C)O.
What is the InChIKey of [(1R,2S,3S,4R)-1,3-diacetyloxy-2,4,9-trihydroxy-2-methyl-5,10-dioxo-1,3,4,11-tetrahydrobenzo[b]fluoren-11-yl]azaniumylideneazanide?
The InChIKey is PDCBOVYWURQLNP-OHWXQCLISA-N. The full InChI is InChI=1S/C22H20N2O9/c1-7(25)32-20-15-13(19(30)21(22(20,3)31)33-8(2)26)12-14(16(15)24-23)18(29)11-9(17(12)28)5-4-6-10(11)27/h4-6,16,19-21,24,27,30-31H,1-3H3/t16?,19-,20-,21+,22+/m1/s1.
What are the key properties of [(1R,2S,3S,4R)-1,3-diacetyloxy-2,4,9-trihydroxy-2-methyl-5,10-dioxo-1,3,4,11-tetrahydrobenzo[b]fluoren-11-yl]azaniumylideneazanide?
[(1R,2S,3S,4R)-1,3-diacetyloxy-2,4,9-trihydroxy-2-methyl-5,10-dioxo-1,3,4,11-tetrahydrobenzo[b]fluoren-11-yl]azaniumylideneazanide has a molecular weight of 456.41 g/mol, XLogP of -1.16, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3S,4R)-1,3-diacetyloxy-2,4,9-trihydroxy-2-methyl-5,10-dioxo-1,3,4,11-tetrahydrobenzo[b]fluoren-11-yl]azaniumylideneazanide is sourced from PubChem (CID 163156020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).