(2-carbamoyl-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl) 2-phenylacetate

C28H25NO9 — CID 54698393

IUPAC(2-carbamoyl-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl) 2-phenylacetate
SMILESCC1c2cccc(O)c2C(O)=C2C(=O)C3(O)C(O)=C(C(N)=O)C(=O)CC3C(OC(=O)Cc3ccccc3)C21
InChIInChI=1S/C28H25NO9/c1-12-14-8-5-9-16(30)20(14)23(33)22-19(12)24(38-18(32)10-13-6-3-2-4-7-13)15-11-17(31)21(27(29)36)25(34)28(15,37)26(22)35/h2-9,12,15,19,24,30,33-34,37H,10-11H2,1H3,(H2,29,36)
InChIKeyAVUHQUZXFLSKEU-UHFFFAOYSA-N
MW519.51 g/mol
LogP1.75
Rot. Bonds4

About (2-carbamoyl-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl) 2-phenylacetate

(2-carbamoyl-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl) 2-phenylacetate (PubChem CID 54698393) has the molecular formula C28H25NO9 and a molecular weight of 519.51 g/mol. Its IUPAC name is (2-carbamoyl-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl) 2-phenylacetate.

Molecular Properties

Compound Name(2-carbamoyl-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl) 2-phenylacetate
PubChem CID54698393
Molecular FormulaC28H25NO9
Molecular Weight519.51 g/mol
Exact Mass519.15
IUPAC Name(2-carbamoyl-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl) 2-phenylacetate
SMILESCC1c2cccc(O)c2C(O)=C2C(=O)C3(O)C(O)=C(C(N)=O)C(=O)CC3C(OC(=O)Cc3ccccc3)C21
InChIInChI=1S/C28H25NO9/c1-12-14-8-5-9-16(30)20(14)23(33)22-19(12)24(38-18(32)10-13-6-3-2-4-7-13)15-11-17(31)21(27(29)36)25(34)28(15,37)26(22)35/h2-9,12,15,19,24,30,33-34,37H,10-11H2,1H3,(H2,29,36)
InChIKeyAVUHQUZXFLSKEU-UHFFFAOYSA-N
XLogP1.75
TPSA184.45 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.51
LogP ≤ 51.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

[(4aR,5S,5aR,12aR)-2-carbamoyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] 2-phenylacetate
CID 140502825
(4aR,5S,5aR,6R,12aR)-1,10,11-trihydroxy-5,12a-dimethoxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 140506087
[(4aR,5S,5aR,6R,12aR)-2-carbamoyl-9-(ethenylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] propanoate
CID 58627665
[(4aR,5S,5aR,6R,12aR)-2-carbamoyl-1,10,11,12a-tetrahydroxy-6-methyl-9-(naphthalen-1-ylcarbamoylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] propanoate
CID 58627620
(12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67471428
[2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] 2-(dimethylamino)acetate
CID 54719052
9-(benzamidomethyl)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54722939
(4aR,5S,5aR,6R,12aR)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2,9-dicarboxamide
CID 54716054
[(4S,4aR,5S,5aR,6R,12aR)-2-carbamoyl-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-6-methyl-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracen-5-yl] 2-(4-aminophenyl)acetate
CID 126547724
[2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] 2-cyclopentylacetate
CID 54719044
(4aR,11R,11aR,12S,12aR)-3-acetyl-4,4a,6,7-tetrahydroxy-11-methyl-12-(2-oxobut-3-enyl)-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione
CID 58648171
(4aR,5S,5aR,6R,12aR)-7-amino-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58647415

Frequently Asked Questions

What is the IUPAC name of (2-carbamoyl-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl) 2-phenylacetate?
The IUPAC name of (2-carbamoyl-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl) 2-phenylacetate (CID 54698393) is (2-carbamoyl-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl) 2-phenylacetate.
What is the SMILES notation for (2-carbamoyl-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl) 2-phenylacetate?
The canonical SMILES for (2-carbamoyl-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl) 2-phenylacetate is CC1c2cccc(O)c2C(O)=C2C(=O)C3(O)C(O)=C(C(N)=O)C(=O)CC3C(OC(=O)Cc3ccccc3)C21.
What is the InChIKey of (2-carbamoyl-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl) 2-phenylacetate?
The InChIKey is AVUHQUZXFLSKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25NO9/c1-12-14-8-5-9-16(30)20(14)23(33)22-19(12)24(38-18(32)10-13-6-3-2-4-7-13)15-11-17(31)21(27(29)36)25(34)28(15,37)26(22)35/h2-9,12,15,19,24,30,33-34,37H,10-11H2,1H3,(H2,29,36).
What are the key properties of (2-carbamoyl-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl) 2-phenylacetate?
(2-carbamoyl-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl) 2-phenylacetate has a molecular weight of 519.51 g/mol, XLogP of 1.75, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2-carbamoyl-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl) 2-phenylacetate is sourced from PubChem (CID 54698393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).