[(4S,6R,12aR)-2-carbamoyl-4-ethyl-3,10,11,12a-tetrahydroxy-6-(methylsulfanylmethyl)-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracen-5-yl] propanoate

C26H31NO9S — CID 71016668

IUPAC[(4S,6R,12aR)-2-carbamoyl-4-ethyl-3,10,11,12a-tetrahydroxy-6-(methylsulfanylmethyl)-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracen-5-yl] propanoate
SMILESCCC(=O)OC1C2C(=C(O)c3c(O)cccc3[C@@H]2CSC)C(=O)[C@]2(O)C(=O)C(C(N)=O)C(O)C(CC)C12
InChIInChI=1S/C26H31NO9S/c1-4-10-19-22(36-14(29)5-2)16-12(9-37-3)11-7-6-8-13(28)15(11)21(31)17(16)23(32)26(19,35)24(33)18(20(10)30)25(27)34/h6-8,10,12,16,18-20,22,28,30-31,35H,4-5,9H2,1-3H3,(H2,27,34)/t10?,12-,16?,18?,19?,20?,22?,26-/m0/s1
InChIKeyUOZFLXKTXPLPDB-IVLZZNIUSA-N
MW533.60 g/mol
LogP1.06
Rot. Bonds6

About [(4S,6R,12aR)-2-carbamoyl-4-ethyl-3,10,11,12a-tetrahydroxy-6-(methylsulfanylmethyl)-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracen-5-yl] propanoate

[(4S,6R,12aR)-2-carbamoyl-4-ethyl-3,10,11,12a-tetrahydroxy-6-(methylsulfanylmethyl)-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracen-5-yl] propanoate (PubChem CID 71016668) has the molecular formula C26H31NO9S and a molecular weight of 533.60 g/mol. Its IUPAC name is [(4S,6R,12aR)-2-carbamoyl-4-ethyl-3,10,11,12a-tetrahydroxy-6-(methylsulfanylmethyl)-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracen-5-yl] propanoate.

Molecular Properties

Compound Name[(4S,6R,12aR)-2-carbamoyl-4-ethyl-3,10,11,12a-tetrahydroxy-6-(methylsulfanylmethyl)-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracen-5-yl] propanoate
PubChem CID71016668
Molecular FormulaC26H31NO9S
Molecular Weight533.60 g/mol
Exact Mass533.17
IUPAC Name[(4S,6R,12aR)-2-carbamoyl-4-ethyl-3,10,11,12a-tetrahydroxy-6-(methylsulfanylmethyl)-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracen-5-yl] propanoate
SMILESCCC(=O)OC1C2C(=C(O)c3c(O)cccc3[C@@H]2CSC)C(=O)[C@]2(O)C(=O)C(C(N)=O)C(O)C(CC)C12
InChIInChI=1S/C26H31NO9S/c1-4-10-19-22(36-14(29)5-2)16-12(9-37-3)11-7-6-8-13(28)15(11)21(31)17(16)23(32)26(19,35)24(33)18(20(10)30)25(27)34/h6-8,10,12,16,18-20,22,28,30-31,35H,4-5,9H2,1-3H3,(H2,27,34)/t10?,12-,16?,18?,19?,20?,22?,26-/m0/s1
InChIKeyUOZFLXKTXPLPDB-IVLZZNIUSA-N
XLogP1.06
TPSA184.45 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.60
LogP ≤ 51.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(4S,6R,12aR)-2-carbamoyl-4-ethyl-3,10,11,12a-tetrahydroxy-6-(methylsulfanylmethyl)-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracen-5-yl] propanoate with MolForge

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Related Compounds

(4S,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-(methylsulfanylmethyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 146028192
[(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
(4S,5S,12aR)-6-benzyl-4-(dimethylamino)-3,5,10,11,12a-pentahydroxy-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
CID 59925412
[(4S,4aR,5S,5aR,6R,12aR)-2-[amino(hydroxy)methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-6-(propylsulfanylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] propanoate
CID 69473613
3-[[(4R,4aR,5R,5aS,6S,12aR)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-6-(propylsulfanylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl]oxy]-3-oxopropanoic acid
CID 137476331
[(4R,4aS,5R,5aS,6S,12aS)-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] cyclopentanecarboxylate
CID 59984304
3-[[2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-6-(propoxymethyl)-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl]oxy]-3-oxopropanoic acid
CID 118504972
6-[2-(dimethylamino)ethylsulfanylmethyl]-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54722424
[(4S,12aR)-9-tert-butyl-2-carbamoyl-4-(dimethylamino)-6-(ethylsulfanylmethyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] propanoate
CID 54686910
(4S,5S,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-6-(propylsulfanylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54691814
[(4S,4aR,5S,5aR,6R,12aR)-9-tert-butyl-2-carbamoyl-6-(cyclopentylsulfanylmethyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] propanoate
CID 54741288
[2-(3-cyclohexylpropanoyl)-6-(2-cyclopentylethyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] propanoate
CID 23580000

Frequently Asked Questions

What is the IUPAC name of [(4S,6R,12aR)-2-carbamoyl-4-ethyl-3,10,11,12a-tetrahydroxy-6-(methylsulfanylmethyl)-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracen-5-yl] propanoate?
The IUPAC name of [(4S,6R,12aR)-2-carbamoyl-4-ethyl-3,10,11,12a-tetrahydroxy-6-(methylsulfanylmethyl)-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracen-5-yl] propanoate (CID 71016668) is [(4S,6R,12aR)-2-carbamoyl-4-ethyl-3,10,11,12a-tetrahydroxy-6-(methylsulfanylmethyl)-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracen-5-yl] propanoate.
What is the SMILES notation for [(4S,6R,12aR)-2-carbamoyl-4-ethyl-3,10,11,12a-tetrahydroxy-6-(methylsulfanylmethyl)-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracen-5-yl] propanoate?
The canonical SMILES for [(4S,6R,12aR)-2-carbamoyl-4-ethyl-3,10,11,12a-tetrahydroxy-6-(methylsulfanylmethyl)-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracen-5-yl] propanoate is CCC(=O)OC1C2C(=C(O)c3c(O)cccc3[C@@H]2CSC)C(=O)[C@]2(O)C(=O)C(C(N)=O)C(O)C(CC)C12.
What is the InChIKey of [(4S,6R,12aR)-2-carbamoyl-4-ethyl-3,10,11,12a-tetrahydroxy-6-(methylsulfanylmethyl)-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracen-5-yl] propanoate?
The InChIKey is UOZFLXKTXPLPDB-IVLZZNIUSA-N. The full InChI is InChI=1S/C26H31NO9S/c1-4-10-19-22(36-14(29)5-2)16-12(9-37-3)11-7-6-8-13(28)15(11)21(31)17(16)23(32)26(19,35)24(33)18(20(10)30)25(27)34/h6-8,10,12,16,18-20,22,28,30-31,35H,4-5,9H2,1-3H3,(H2,27,34)/t10?,12-,16?,18?,19?,20?,22?,26-/m0/s1.
What are the key properties of [(4S,6R,12aR)-2-carbamoyl-4-ethyl-3,10,11,12a-tetrahydroxy-6-(methylsulfanylmethyl)-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracen-5-yl] propanoate?
[(4S,6R,12aR)-2-carbamoyl-4-ethyl-3,10,11,12a-tetrahydroxy-6-(methylsulfanylmethyl)-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracen-5-yl] propanoate has a molecular weight of 533.60 g/mol, XLogP of 1.06, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,6R,12aR)-2-carbamoyl-4-ethyl-3,10,11,12a-tetrahydroxy-6-(methylsulfanylmethyl)-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracen-5-yl] propanoate is sourced from PubChem (CID 71016668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).