[(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

C22H22N2O9 — CID 163127700

IUPAC[(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
SMILESCC(=O)O[C@@H]1C2=C(c3c(c(O)c4c(O)cccc4c3O)C2=NN)[C@H](O)[C@@H](OC(C)=O)[C@]1(C)O
InChIInChI=1S/C22H22N2O9/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/h4-6,19-21,27-31H,23H2,1-3H3/t19-,20+,21+,22+/m0/s1
InChIKeyURPIWHSZSMKNIF-DXBBTUNJSA-N
MW458.42 g/mol
LogP0.38
Rot. Bonds2

About [(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

[(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 (PubChem CID 163127700) has the molecular formula C22H22N2O9 and a molecular weight of 458.42 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID163127700
Molecular FormulaC22H22N2O9
Molecular Weight458.42 g/mol
Exact Mass458.13
IUPAC Name[(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
SMILESCC(=O)O[C@@H]1C2=C(c3c(c(O)c4c(O)cccc4c3O)C2=NN)[C@H](O)[C@@H](OC(C)=O)[C@]1(C)O
InChIInChI=1S/C22H22N2O9/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/h4-6,19-21,27-31H,23H2,1-3H3/t19-,20+,21+,22+/m0/s1
InChIKeyURPIWHSZSMKNIF-DXBBTUNJSA-N
XLogP0.38
TPSA192.13 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500458.42
LogP ≤ 50.38
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1,3-diacetyloxy-11-hydrazinylidene-4,5,9,10-tetrahydroxy-2-methyl-3,4-dihydro-1H-benzo[b]fluoren-2-yl) 2-methylpropanoate
CID 163146072
[(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
(9-hydrazinylidene-3,11,13,18-tetrahydroxy-6-methyl-5-oxapentacyclo[8.8.0.02,8.04,6.012,17]octadeca-1(18),2(8),10,12(17),13,15-hexaen-7-yl) 2-methylpropanoate
CID 163182749
[(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
[(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
[(1R,2R,3R,4S)-1,3-diacetyloxy-11-diazo-4,9-dihydroxy-2-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[b]fluoren-2-yl] 2-methylpropanoate
CID 135744234
(3R,4R)-4-acetyl-10-[(1S,2S)-1-acetyl-2,5,10-trihydroxy-2-methyl-4-oxo-1,3-dihydroanthracen-9-yl]-3,8,9-trihydroxy-3-methyl-2,4-dihydroanthracen-1-one
CID 155859116
[(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
anthracene-1,5,9,10-tetrol
CID 71371518
[(2S,4R)-3,3,6-trimethyl-2-phenyl-2,4-dihydro-1H-quinolin-4-yl] acetate
CID 6934485
1-(2,9,10-trihydroxy-5-methoxy-2-methyl-4-oxo-1,3-dihydroanthracen-1-yl)ethyl acetate
CID 163114187
[(4aR,5R,12aR)-2-carbamoyl-6,10,11,12a-tetrahydroxy-1,3,12-trioxo-4a,5-dihydro-4H-tetracen-5-yl] formate
CID 91103384

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O[C@@H]1C2=C(c3c(c(O)c4c(O)cccc4c3O)C2=NN)[C@H](O)[C@@H](OC(C)=O)[C@]1(C)O.
What is the InChIKey of [(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?
The InChIKey is URPIWHSZSMKNIF-DXBBTUNJSA-N. The full InChI is InChI=1S/C22H22N2O9/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/h4-6,19-21,27-31H,23H2,1-3H3/t19-,20+,21+,22+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 458.42 g/mol, XLogP of 0.38, 2 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 163127700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).