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

C23H23NO9 — CID 58647918

IUPACethyl 2-[[(4aS,11aR,12aS)-3-carbamoyl-4a,6,7-trihydroxy-4,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-2-yl]oxy]acetate
SMILESCCOC(=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/C23H23NO9/c1-2-32-15(26)9-33-14-8-12-7-11-6-10-4-3-5-13(25)16(10)19(27)17(11)20(28)23(12,31)21(29)18(14)22(24)30/h3-5,11-12,25,27,31H,2,6-9H2,1H3,(H2,24,30)/t11-,12-,23-/m0/s1
InChIKeyODZXOSBUPNMKST-RSPIHXBNSA-N
MW457.44 g/mol
LogP0.45
Rot. Bonds5

About 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

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 (PubChem CID 58647918) has the molecular formula C23H23NO9 and a molecular weight of 457.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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 CID58647918
Molecular FormulaC23H23NO9
Molecular Weight457.44 g/mol
Exact Mass457.14
IUPAC Nameethyl 2-[[(4aS,11aR,12aS)-3-carbamoyl-4a,6,7-trihydroxy-4,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-2-yl]oxy]acetate
SMILESCCOC(=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/C23H23NO9/c1-2-32-15(26)9-33-14-8-12-7-11-6-10-4-3-5-13(25)16(10)19(27)17(11)20(28)23(12,31)21(29)18(14)22(24)30/h3-5,11-12,25,27,31H,2,6-9H2,1H3,(H2,24,30)/t11-,12-,23-/m0/s1
InChIKeyODZXOSBUPNMKST-RSPIHXBNSA-N
XLogP0.45
TPSA173.45 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.44
LogP ≤ 50.45
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 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=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 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?
The InChIKey is ODZXOSBUPNMKST-RSPIHXBNSA-N. The full InChI is InChI=1S/C23H23NO9/c1-2-32-15(26)9-33-14-8-12-7-11-6-10-4-3-5-13(25)16(10)19(27)17(11)20(28)23(12,31)21(29)18(14)22(24)30/h3-5,11-12,25,27,31H,2,6-9H2,1H3,(H2,24,30)/t11-,12-,23-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 457.44 g/mol, XLogP of 0.45, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58647918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).