(4bS)-11-amino-4,9-dihydroxy-2-methyl-4b-[(2R)-3-oxobutan-2-yl]benzo[b]fluorene-5,10-dione

C22H19NO5 — CID 156582144

IUPAC(4bS)-11-amino-4,9-dihydroxy-2-methyl-4b-[(2R)-3-oxobutan-2-yl]benzo[b]fluorene-5,10-dione
SMILESCC(=O)[C@H](C)[C@@]12C(=O)c3cccc(O)c3C(=O)C1=C(N)c1cc(C)cc(O)c12
InChIInChI=1S/C22H19NO5/c1-9-7-13-17(15(26)8-9)22(10(2)11(3)24)18(19(13)23)20(27)16-12(21(22)28)5-4-6-14(16)25/h4-8,10,25-26H,23H2,1-3H3/t10-,22-/m0/s1
InChIKeyVWTRKHKFMBZAJC-MGUXCZDKSA-N
MW377.40 g/mol
LogP2.63
Rot. Bonds2

About (4bS)-11-amino-4,9-dihydroxy-2-methyl-4b-[(2R)-3-oxobutan-2-yl]benzo[b]fluorene-5,10-dione

(4bS)-11-amino-4,9-dihydroxy-2-methyl-4b-[(2R)-3-oxobutan-2-yl]benzo[b]fluorene-5,10-dione (PubChem CID 156582144) has the molecular formula C22H19NO5 and a molecular weight of 377.40 g/mol. Its IUPAC name is (4bS)-11-amino-4,9-dihydroxy-2-methyl-4b-[(2R)-3-oxobutan-2-yl]benzo[b]fluorene-5,10-dione.

Molecular Properties

Compound Name(4bS)-11-amino-4,9-dihydroxy-2-methyl-4b-[(2R)-3-oxobutan-2-yl]benzo[b]fluorene-5,10-dione
PubChem CID156582144
Molecular FormulaC22H19NO5
Molecular Weight377.40 g/mol
Exact Mass377.13
IUPAC Name(4bS)-11-amino-4,9-dihydroxy-2-methyl-4b-[(2R)-3-oxobutan-2-yl]benzo[b]fluorene-5,10-dione
SMILESCC(=O)[C@H](C)[C@@]12C(=O)c3cccc(O)c3C(=O)C1=C(N)c1cc(C)cc(O)c12
InChIInChI=1S/C22H19NO5/c1-9-7-13-17(15(26)8-9)22(10(2)11(3)24)18(19(13)23)20(27)16-12(21(22)28)5-4-6-14(16)25/h4-8,10,25-26H,23H2,1-3H3/t10-,22-/m0/s1
InChIKeyVWTRKHKFMBZAJC-MGUXCZDKSA-N
XLogP2.63
TPSA117.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}

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Related Compounds

1-hydroxy-5-methylanthracene-9,10-dione
CID 10490094
2-(3-hydroxy-2,5-dimethylphenyl)benzene-1,3-diol
CID 101299431
8-hydroxy-2-[1-(8-hydroxy-1,4-dioxonaphthalen-2-yl)ethyl]naphthalene-1,4-dione
CID 11132493
CID 158452185
CID 158452185
1-amino-4-hydroxy-2-(3-methylphenoxy)anthracene-9,10-dione
CID 19089713
8-[3-[2-(2,6-dihydroxybenzoyl)-3,6-dihydroxyphenyl]-2,4-dihydroxyphenyl]-2,8-dihydroxy-4-methylbicyclo[4.2.0]octa-1(6),2,4-trien-7-one
CID 139253884
2-amino-1,3,8-trihydroxy-6-methylanthracene-9,10-dione
CID 25235988
4,8-dihydroxy-3-(2-oxopropyl)naphthalene-1,2-dione
CID 14378524
9-hydroxy-4-methylbenzo[g]quinoline-5,10-dione
CID 14176769
1-(hydroxymethyl)-3-methylanthracene-9,10-dione
CID 44633964
1-hydroxy-10-[2-(4-methylphenyl)-2-oxoethylidene]anthracen-9-one
CID 69187827
2-amino-5-hydroxy-3-pent-2-en-2-ylnaphthalene-1,4-dione
CID 150755729

Frequently Asked Questions

What is the IUPAC name of (4bS)-11-amino-4,9-dihydroxy-2-methyl-4b-[(2R)-3-oxobutan-2-yl]benzo[b]fluorene-5,10-dione?
The IUPAC name of (4bS)-11-amino-4,9-dihydroxy-2-methyl-4b-[(2R)-3-oxobutan-2-yl]benzo[b]fluorene-5,10-dione (CID 156582144) is (4bS)-11-amino-4,9-dihydroxy-2-methyl-4b-[(2R)-3-oxobutan-2-yl]benzo[b]fluorene-5,10-dione.
What is the SMILES notation for (4bS)-11-amino-4,9-dihydroxy-2-methyl-4b-[(2R)-3-oxobutan-2-yl]benzo[b]fluorene-5,10-dione?
The canonical SMILES for (4bS)-11-amino-4,9-dihydroxy-2-methyl-4b-[(2R)-3-oxobutan-2-yl]benzo[b]fluorene-5,10-dione is CC(=O)[C@H](C)[C@@]12C(=O)c3cccc(O)c3C(=O)C1=C(N)c1cc(C)cc(O)c12.
What is the InChIKey of (4bS)-11-amino-4,9-dihydroxy-2-methyl-4b-[(2R)-3-oxobutan-2-yl]benzo[b]fluorene-5,10-dione?
The InChIKey is VWTRKHKFMBZAJC-MGUXCZDKSA-N. The full InChI is InChI=1S/C22H19NO5/c1-9-7-13-17(15(26)8-9)22(10(2)11(3)24)18(19(13)23)20(27)16-12(21(22)28)5-4-6-14(16)25/h4-8,10,25-26H,23H2,1-3H3/t10-,22-/m0/s1.
What are the key properties of (4bS)-11-amino-4,9-dihydroxy-2-methyl-4b-[(2R)-3-oxobutan-2-yl]benzo[b]fluorene-5,10-dione?
(4bS)-11-amino-4,9-dihydroxy-2-methyl-4b-[(2R)-3-oxobutan-2-yl]benzo[b]fluorene-5,10-dione has a molecular weight of 377.40 g/mol, XLogP of 2.63, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4bS)-11-amino-4,9-dihydroxy-2-methyl-4b-[(2R)-3-oxobutan-2-yl]benzo[b]fluorene-5,10-dione is sourced from PubChem (CID 156582144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).