methyl 2-[[(4aS,11aR,12aS)-3-carbamoyl-4a,6,7-trihydroxy-4,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-2-yl]oxy]acetate

C22H21NO9 — CID 122680341

IUPACmethyl 2-[[(4aS,11aR,12aS)-3-carbamoyl-4a,6,7-trihydroxy-4,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-2-yl]oxy]acetate
SMILESCOC(=O)COC1=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4C[C@H]3C[C@H]2C1
InChIInChI=1S/C22H21NO9/c1-31-14(25)8-32-13-7-11-6-10-5-9-3-2-4-12(24)15(9)18(26)16(10)19(27)22(11,30)20(28)17(13)21(23)29/h2-4,10-11,24,26,30H,5-8H2,1H3,(H2,23,29)/t10-,11-,22-/m0/s1
InChIKeyFCQGCNYKCYNMGU-GANBNBROSA-N
MW443.41 g/mol
LogP0.06
Rot. Bonds4

About methyl 2-[[(4aS,11aR,12aS)-3-carbamoyl-4a,6,7-trihydroxy-4,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-2-yl]oxy]acetate

methyl 2-[[(4aS,11aR,12aS)-3-carbamoyl-4a,6,7-trihydroxy-4,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-2-yl]oxy]acetate (PubChem CID 122680341) has the molecular formula C22H21NO9 and a molecular weight of 443.41 g/mol. Its IUPAC name is methyl 2-[[(4aS,11aR,12aS)-3-carbamoyl-4a,6,7-trihydroxy-4,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-2-yl]oxy]acetate.

Molecular Properties

Compound Namemethyl 2-[[(4aS,11aR,12aS)-3-carbamoyl-4a,6,7-trihydroxy-4,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-2-yl]oxy]acetate
PubChem CID122680341
Molecular FormulaC22H21NO9
Molecular Weight443.41 g/mol
Exact Mass443.12
IUPAC Namemethyl 2-[[(4aS,11aR,12aS)-3-carbamoyl-4a,6,7-trihydroxy-4,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-2-yl]oxy]acetate
SMILESCOC(=O)COC1=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4C[C@H]3C[C@H]2C1
InChIInChI=1S/C22H21NO9/c1-31-14(25)8-32-13-7-11-6-10-5-9-3-2-4-12(24)15(9)18(26)16(10)19(27)22(11,30)20(28)17(13)21(23)29/h2-4,10-11,24,26,30H,5-8H2,1H3,(H2,23,29)/t10-,11-,22-/m0/s1
InChIKeyFCQGCNYKCYNMGU-GANBNBROSA-N
XLogP0.06
TPSA173.45 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.41
LogP ≤ 50.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze methyl 2-[[(4aS,11aR,12aS)-3-carbamoyl-4a,6,7-trihydroxy-4,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-2-yl]oxy]acetate with MolForge

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Related Compounds

ethyl 2-[[(4aS,11aR,12aS)-3-carbamoyl-4a,6,7-trihydroxy-4,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-2-yl]oxy]acetate
CID 58647918
ethyl 2-[[(4aS,11aR,12aS)-3-carbamoyl-4a,6,7-trihydroxy-10-iodo-4,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-2-yl]oxy]acetate
CID 58647968
(4aS,5aR,12aR)-1,11,12a-trihydroxy-10-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 177229224
1,11,12a-trihydroxy-3,12-dioxo-10-propoxy-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54722301
methyl N-[(1R,4aR,11aR,12aS)-3-carbamoyl-4,4a,6,7-tetrahydroxy-2,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-1-yl]carbamate
CID 177229324
4-(ethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 152692557
(4aR,12aS)-4,4a,6,7-tetrahydroxy-3-methyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione;formamide
CID 145466837
(4R,4aS,5aR,12aR)-4-[bis(trideuteriomethyl)amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 57347509
(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide chloride
CID 54719746
(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride
CID 54712662
(4S,4aR,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrate
CID 67036747
(4S,4aS,5aR,12aR)-4-[bis(trideuteriomethyl)amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride
CID 71752153

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(4aS,11aR,12aS)-3-carbamoyl-4a,6,7-trihydroxy-4,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-2-yl]oxy]acetate?
The IUPAC name of methyl 2-[[(4aS,11aR,12aS)-3-carbamoyl-4a,6,7-trihydroxy-4,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-2-yl]oxy]acetate (CID 122680341) is methyl 2-[[(4aS,11aR,12aS)-3-carbamoyl-4a,6,7-trihydroxy-4,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-2-yl]oxy]acetate.
What is the SMILES notation for methyl 2-[[(4aS,11aR,12aS)-3-carbamoyl-4a,6,7-trihydroxy-4,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-2-yl]oxy]acetate?
The canonical SMILES for methyl 2-[[(4aS,11aR,12aS)-3-carbamoyl-4a,6,7-trihydroxy-4,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-2-yl]oxy]acetate is COC(=O)COC1=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4C[C@H]3C[C@H]2C1.
What is the InChIKey of methyl 2-[[(4aS,11aR,12aS)-3-carbamoyl-4a,6,7-trihydroxy-4,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-2-yl]oxy]acetate?
The InChIKey is FCQGCNYKCYNMGU-GANBNBROSA-N. The full InChI is InChI=1S/C22H21NO9/c1-31-14(25)8-32-13-7-11-6-10-5-9-3-2-4-12(24)15(9)18(26)16(10)19(27)22(11,30)20(28)17(13)21(23)29/h2-4,10-11,24,26,30H,5-8H2,1H3,(H2,23,29)/t10-,11-,22-/m0/s1.
What are the key properties of methyl 2-[[(4aS,11aR,12aS)-3-carbamoyl-4a,6,7-trihydroxy-4,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-2-yl]oxy]acetate?
methyl 2-[[(4aS,11aR,12aS)-3-carbamoyl-4a,6,7-trihydroxy-4,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-2-yl]oxy]acetate has a molecular weight of 443.41 g/mol, XLogP of 0.06, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(4aS,11aR,12aS)-3-carbamoyl-4a,6,7-trihydroxy-4,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-2-yl]oxy]acetate is sourced from PubChem (CID 122680341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).