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

C23H22INO9 — CID 58647968

IUPACethyl 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
SMILESCCOC(=O)COC1=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(I)c4C[C@H]3C[C@H]2C1
InChIInChI=1S/C23H22INO9/c1-2-33-15(27)8-34-14-7-10-5-9-6-11-12(24)3-4-13(26)17(11)19(28)16(9)20(29)23(10,32)21(30)18(14)22(25)31/h3-4,9-10,26,28,32H,2,5-8H2,1H3,(H2,25,31)/t9-,10+,23+/m1/s1
InChIKeyWLTFFQQXYNRYDN-WUGBYWSNSA-N
MW583.33 g/mol
LogP1.05
Rot. Bonds5

About 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

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 (PubChem CID 58647968) has the molecular formula C23H22INO9 and a molecular weight of 583.33 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID58647968
Molecular FormulaC23H22INO9
Molecular Weight583.33 g/mol
Exact Mass583.03
IUPAC Nameethyl 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
SMILESCCOC(=O)COC1=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(I)c4C[C@H]3C[C@H]2C1
InChIInChI=1S/C23H22INO9/c1-2-33-15(27)8-34-14-7-10-5-9-6-11-12(24)3-4-13(26)17(11)19(28)16(9)20(29)23(10,32)21(30)18(14)22(25)31/h3-4,9-10,26,28,32H,2,5-8H2,1H3,(H2,25,31)/t9-,10+,23+/m1/s1
InChIKeyWLTFFQQXYNRYDN-WUGBYWSNSA-N
XLogP1.05
TPSA173.45 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.33
LogP ≤ 51.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 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-10-iodo-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-10-iodo-4,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-2-yl]oxy]acetate (CID 58647968) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)COC1=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(I)c4C[C@H]3C[C@H]2C1.
What is the InChIKey of 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?
The InChIKey is WLTFFQQXYNRYDN-WUGBYWSNSA-N. The full InChI is InChI=1S/C23H22INO9/c1-2-33-15(27)8-34-14-7-10-5-9-6-11-12(24)3-4-13(26)17(11)19(28)16(9)20(29)23(10,32)21(30)18(14)22(25)31/h3-4,9-10,26,28,32H,2,5-8H2,1H3,(H2,25,31)/t9-,10+,23+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 583.33 g/mol, XLogP of 1.05, 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-10-iodo-4,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-2-yl]oxy]acetate is sourced from PubChem (CID 58647968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).