[(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

C26H24N2O10 — CID 135744234

IUPAC[(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
SMILESCC(=O)O[C@@H]1c2c(c3c(=O)c4cccc(O)c4c(=O)c=3c2=[N+]=[N-])[C@H](O)[C@@H](OC(C)=O)[C@]1(C)OC(=O)C(C)C
InChIInChI=1S/C26H24N2O10/c1-9(2)25(35)38-26(5)23(36-10(3)29)18-16(22(34)24(26)37-11(4)30)15-17(19(18)28-27)21(33)14-12(20(15)32)7-6-8-13(14)31/h6-9,22-24,31,34H,1-5H3/t22-,23+,24+,26+/m0/s1
InChIKeyZTAVSQVTZIBGBH-POMLREGLSA-N
MW524.48 g/mol
LogP0.54
Rot. Bonds4

About [(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

[(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 (PubChem CID 135744234) has the molecular formula C26H24N2O10 and a molecular weight of 524.48 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID135744234
Molecular FormulaC26H24N2O10
Molecular Weight524.48 g/mol
Exact Mass524.14
IUPAC Name[(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
SMILESCC(=O)O[C@@H]1c2c(c3c(=O)c4cccc(O)c4c(=O)c=3c2=[N+]=[N-])[C@H](O)[C@@H](OC(C)=O)[C@]1(C)OC(=O)C(C)C
InChIInChI=1S/C26H24N2O10/c1-9(2)25(35)38-26(5)23(36-10(3)29)18-16(22(34)24(26)37-11(4)30)15-17(19(18)28-27)21(33)14-12(20(15)32)7-6-8-13(14)31/h6-9,22-24,31,34H,1-5H3/t22-,23+,24+,26+/m0/s1
InChIKeyZTAVSQVTZIBGBH-POMLREGLSA-N
XLogP0.54
TPSA189.90 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.48
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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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
[(3S,4S,6R,7R)-3,13-bis[[tert-butyl(diphenyl)silyl]oxy]-9-diazo-6-methyl-11,18-dioxo-5-oxapentacyclo[8.8.0.02,8.04,6.012,17]octadeca-1(10),2(8),12(17),13,15-pentaen-7-yl] acetate
CID 56642113
[(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
(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-hydrazinylidene-1,3,4,5,9,10-hexahydroxy-2-methyl-3,4-dihydro-1H-benzo[b]fluoren-2-yl] acetate
CID 163127252
(11-acetyloxy-3,10-dioxoperylen-2-yl) acetate
CID 15933448
[(1S,2S,5S,6S)-6-acetyloxy-2,5-dibromo-6-methylcyclohex-3-en-1-yl] acetate
CID 11588759
[(1aS,2S,7R,7aR)-3,6,7-trihydroxy-1a,2,7,7a-tetrahydronaphtho[2,3-b]oxiren-2-yl] acetate
CID 101352865
(4-hydroxy-1,3-dioxoinden-2-yl) 2-methylpropanoate
CID 139638136
(1S,3S)-3-acetyl-3,10-dihydroxy-12-hydroxyimino-1-nitroso-2,4-dihydro-1H-tetracene-5,6,11-trione
CID 163460549
(tetraphenyl-λ5-phosphanyl) 2-methylpropanoate
CID 170620114

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O[C@@H]1c2c(c3c(=O)c4cccc(O)c4c(=O)c=3c2=[N+]=[N-])[C@H](O)[C@@H](OC(C)=O)[C@]1(C)OC(=O)C(C)C.
What is the InChIKey of [(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?
The InChIKey is ZTAVSQVTZIBGBH-POMLREGLSA-N. The full InChI is InChI=1S/C26H24N2O10/c1-9(2)25(35)38-26(5)23(36-10(3)29)18-16(22(34)24(26)37-11(4)30)15-17(19(18)28-27)21(33)14-12(20(15)32)7-6-8-13(14)31/h6-9,22-24,31,34H,1-5H3/t22-,23+,24+,26+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 524.48 g/mol, XLogP of 0.54, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 135744234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).