(2-carbamoyl-1,10,11,12a-tetrahydroxy-9-methyl-6-methylidene-3,12-dioxo-4,4a,5,5a-tetrahydrotetracen-5-yl) propanoate

C24H23NO9 — CID 54698418

IUPAC(2-carbamoyl-1,10,11,12a-tetrahydroxy-9-methyl-6-methylidene-3,12-dioxo-4,4a,5,5a-tetrahydrotetracen-5-yl) propanoate
SMILESC=C1c2ccc(C)c(O)c2C(O)=C2C(=O)C3(O)C(O)=C(C(N)=O)C(=O)CC3C(OC(=O)CC)C12
InChIInChI=1S/C24H23NO9/c1-4-13(27)34-20-11-7-12(26)16(23(25)32)21(30)24(11,33)22(31)17-14(20)9(3)10-6-5-8(2)18(28)15(10)19(17)29/h5-6,11,14,20,28-30,33H,3-4,7H2,1-2H3,(H2,25,32)
InChIKeyGCACPSIJYBYXIT-UHFFFAOYSA-N
MW469.45 g/mol
LogP1.13
Rot. Bonds3

About (2-carbamoyl-1,10,11,12a-tetrahydroxy-9-methyl-6-methylidene-3,12-dioxo-4,4a,5,5a-tetrahydrotetracen-5-yl) propanoate

(2-carbamoyl-1,10,11,12a-tetrahydroxy-9-methyl-6-methylidene-3,12-dioxo-4,4a,5,5a-tetrahydrotetracen-5-yl) propanoate (PubChem CID 54698418) has the molecular formula C24H23NO9 and a molecular weight of 469.45 g/mol. Its IUPAC name is (2-carbamoyl-1,10,11,12a-tetrahydroxy-9-methyl-6-methylidene-3,12-dioxo-4,4a,5,5a-tetrahydrotetracen-5-yl) propanoate.

Molecular Properties

Compound Name(2-carbamoyl-1,10,11,12a-tetrahydroxy-9-methyl-6-methylidene-3,12-dioxo-4,4a,5,5a-tetrahydrotetracen-5-yl) propanoate
PubChem CID54698418
Molecular FormulaC24H23NO9
Molecular Weight469.45 g/mol
Exact Mass469.14
IUPAC Name(2-carbamoyl-1,10,11,12a-tetrahydroxy-9-methyl-6-methylidene-3,12-dioxo-4,4a,5,5a-tetrahydrotetracen-5-yl) propanoate
SMILESC=C1c2ccc(C)c(O)c2C(O)=C2C(=O)C3(O)C(O)=C(C(N)=O)C(=O)CC3C(OC(=O)CC)C12
InChIInChI=1S/C24H23NO9/c1-4-13(27)34-20-11-7-12(26)16(23(25)32)21(30)24(11,33)22(31)17-14(20)9(3)10-6-5-8(2)18(28)15(10)19(17)29/h5-6,11,14,20,28-30,33H,3-4,7H2,1-2H3,(H2,25,32)
InChIKeyGCACPSIJYBYXIT-UHFFFAOYSA-N
XLogP1.13
TPSA184.45 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.45
LogP ≤ 51.13
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-9-[[2-(dimethylamino)acetyl]amino]-1,10,11,12a-tetrahydroxy-6-methylidene-3,12-dioxo-4,4a,5,5a-tetrahydrotetracen-5-yl] propanoate
CID 58647512
[(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
3-acetyl-4,4a,6,7,12-pentahydroxy-10-methyl-11-methylidene-1,11a,12,12a-tetrahydrotetracene-2,5-dione
CID 118015046
[(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
(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
methyl (6S,10aR)-9-carbamoyl-1,6,10,10a,12-pentahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracene-2-carboxylate
CID 140505781
(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
(6Z)-1,5,10,11,12a-pentahydroxy-6-[(4-methylphenyl)methylidene]-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
CID 58647819
(4aS,5aR,12aR)-9-amino-7-ethyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58648350
(4aR,5S,5aR,6R,12aR)-9-amino-1,5,10,11,12a-pentahydroxy-6,8-dimethyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 118015101
(4aR,5R,5aR,6S,12aR)-7,9-diamino-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54715689

Frequently Asked Questions

What is the IUPAC name of (2-carbamoyl-1,10,11,12a-tetrahydroxy-9-methyl-6-methylidene-3,12-dioxo-4,4a,5,5a-tetrahydrotetracen-5-yl) propanoate?
The IUPAC name of (2-carbamoyl-1,10,11,12a-tetrahydroxy-9-methyl-6-methylidene-3,12-dioxo-4,4a,5,5a-tetrahydrotetracen-5-yl) propanoate (CID 54698418) is (2-carbamoyl-1,10,11,12a-tetrahydroxy-9-methyl-6-methylidene-3,12-dioxo-4,4a,5,5a-tetrahydrotetracen-5-yl) propanoate.
What is the SMILES notation for (2-carbamoyl-1,10,11,12a-tetrahydroxy-9-methyl-6-methylidene-3,12-dioxo-4,4a,5,5a-tetrahydrotetracen-5-yl) propanoate?
The canonical SMILES for (2-carbamoyl-1,10,11,12a-tetrahydroxy-9-methyl-6-methylidene-3,12-dioxo-4,4a,5,5a-tetrahydrotetracen-5-yl) propanoate is C=C1c2ccc(C)c(O)c2C(O)=C2C(=O)C3(O)C(O)=C(C(N)=O)C(=O)CC3C(OC(=O)CC)C12.
What is the InChIKey of (2-carbamoyl-1,10,11,12a-tetrahydroxy-9-methyl-6-methylidene-3,12-dioxo-4,4a,5,5a-tetrahydrotetracen-5-yl) propanoate?
The InChIKey is GCACPSIJYBYXIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO9/c1-4-13(27)34-20-11-7-12(26)16(23(25)32)21(30)24(11,33)22(31)17-14(20)9(3)10-6-5-8(2)18(28)15(10)19(17)29/h5-6,11,14,20,28-30,33H,3-4,7H2,1-2H3,(H2,25,32).
What are the key properties of (2-carbamoyl-1,10,11,12a-tetrahydroxy-9-methyl-6-methylidene-3,12-dioxo-4,4a,5,5a-tetrahydrotetracen-5-yl) propanoate?
(2-carbamoyl-1,10,11,12a-tetrahydroxy-9-methyl-6-methylidene-3,12-dioxo-4,4a,5,5a-tetrahydrotetracen-5-yl) propanoate has a molecular weight of 469.45 g/mol, XLogP of 1.13, 3 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-9-methyl-6-methylidene-3,12-dioxo-4,4a,5,5a-tetrahydrotetracen-5-yl) propanoate is sourced from PubChem (CID 54698418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).