[(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

C20H18N2O8 — CID 163173883

IUPAC[(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
SMILESCC(=O)O[C@]1(C)[C@@H](O)C2=C(C3=C(C(=O)c4c(O)cccc4C3=O)C2[NH+]=[N-])[C@@H](O)[C@@H]1O
InChIInChI=1S/C20H18N2O8/c1-6(23)30-20(2)18(28)13-11(17(27)19(20)29)10-12(14(13)22-21)16(26)9-7(15(10)25)4-3-5-8(9)24/h3-5,14,17-19,22,24,27-29H,1-2H3/t14?,17-,18+,19+,20-/m1/s1
InChIKeyWLUKOMCQEZVTKQ-PSTOSHBPSA-N
MW414.37 g/mol
LogP-1.73
Rot. Bonds2

About [(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

[(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 (PubChem CID 163173883) has the molecular formula C20H18N2O8 and a molecular weight of 414.37 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID163173883
Molecular FormulaC20H18N2O8
Molecular Weight414.37 g/mol
Exact Mass414.11
IUPAC Name[(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
SMILESCC(=O)O[C@]1(C)[C@@H](O)C2=C(C3=C(C(=O)c4c(O)cccc4C3=O)C2[NH+]=[N-])[C@@H](O)[C@@H]1O
InChIInChI=1S/C20H18N2O8/c1-6(23)30-20(2)18(28)13-11(17(27)19(20)29)10-12(14(13)22-21)16(26)9-7(15(10)25)4-3-5-8(9)24/h3-5,14,17-19,22,24,27-29H,1-2H3/t14?,17-,18+,19+,20-/m1/s1
InChIKeyWLUKOMCQEZVTKQ-PSTOSHBPSA-N
XLogP-1.73
TPSA177.63 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.37
LogP ≤ 5-1.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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'}

Analyze [(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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(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
1,2,3,4,5-pentahydroxy-1,2,3,4-tetrahydroanthracene-9,10-dione
CID 141286247
[(1R,2R,3R,4S)-11-hydrazinylidene-1,3,4,5,9,10-hexahydroxy-2-methyl-3,4-dihydro-1H-benzo[b]fluoren-2-yl] acetate
CID 163127252
(12R,14S,15R)-4,15-dihydroxy-14-methyl-13-oxatetracyclo[8.5.0.03,8.012,14]pentadeca-1(10),3(8),4,6-tetraene-2,9-dione
CID 95931194
8-hydroxy-2-(iodomethyl)-3,3-dimethyl-2H-benzo[f][1]benzofuran-4,9-dione
CID 46885664
(3S,4R)-3,4,8-trihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
CID 11267725
3,4,8-trihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
CID 72776607
[(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
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
9-hydroxy-2-(iodomethyl)-3,3-dimethyl-2H-benzo[g][1]benzofuran-4,5-dione
CID 90671222
(2R,3R)-2,3,8-trihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
CID 71461512

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O[C@]1(C)[C@@H](O)C2=C(C3=C(C(=O)c4c(O)cccc4C3=O)C2[NH+]=[N-])[C@@H](O)[C@@H]1O.
What is the InChIKey of [(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?
The InChIKey is WLUKOMCQEZVTKQ-PSTOSHBPSA-N. The full InChI is InChI=1S/C20H18N2O8/c1-6(23)30-20(2)18(28)13-11(17(27)19(20)29)10-12(14(13)22-21)16(26)9-7(15(10)25)4-3-5-8(9)24/h3-5,14,17-19,22,24,27-29H,1-2H3/t14?,17-,18+,19+,20-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 414.37 g/mol, XLogP of -1.73, 2 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 163173883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).