[(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

C34H31N3O10 — CID 58627620

IUPAC[(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
SMILESCCC(=O)O[C@H]1[C@H]2C(=C(O)c3c(ccc(NC(=O)Nc4cccc5ccccc45)c3O)[C@@H]2C)C(=O)[C@]2(O)C(O)=C(C(N)=O)C(=O)C[C@H]12
InChIInChI=1S/C34H31N3O10/c1-3-22(39)47-29-18-13-21(38)25(32(35)44)30(42)34(18,46)31(43)26-23(29)14(2)16-11-12-20(27(40)24(16)28(26)41)37-33(45)36-19-10-6-8-15-7-4-5-9-17(15)19/h4-12,14,18,23,29,40-42,46H,3,13H2,1-2H3,(H2,35,44)(H2,36,37,45)/t14-,18+,23+,29+,34+/m0/s1
InChIKeyYNYIWIQBMUVUNZ-PNCFGRQWSA-N
MW641.63 g/mol
LogP3.71
Rot. Bonds5

About [(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

[(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 (PubChem CID 58627620) has the molecular formula C34H31N3O10 and a molecular weight of 641.63 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID58627620
Molecular FormulaC34H31N3O10
Molecular Weight641.63 g/mol
Exact Mass641.20
IUPAC Name[(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
SMILESCCC(=O)O[C@H]1[C@H]2C(=C(O)c3c(ccc(NC(=O)Nc4cccc5ccccc45)c3O)[C@@H]2C)C(=O)[C@]2(O)C(O)=C(C(N)=O)C(=O)C[C@H]12
InChIInChI=1S/C34H31N3O10/c1-3-22(39)47-29-18-13-21(38)25(32(35)44)30(42)34(18,46)31(43)26-23(29)14(2)16-11-12-20(27(40)24(16)28(26)41)37-33(45)36-19-10-6-8-15-7-4-5-9-17(15)19/h4-12,14,18,23,29,40-42,46H,3,13H2,1-2H3,(H2,35,44)(H2,36,37,45)/t14-,18+,23+,29+,34+/m0/s1
InChIKeyYNYIWIQBMUVUNZ-PNCFGRQWSA-N
XLogP3.71
TPSA225.58 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.63
LogP ≤ 53.71
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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)-9-[(4-fluorophenyl)carbamoylamino]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 140505660
(4aR,5S,5aR,6S,12aR)-9-(hexadecanoylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54678044
(4S,4aR,5S,5aS,12aR)-4,6-bis(dimethylamino)-1,5,10,11,12a-pentahydroxy-9-(naphthalen-1-ylcarbamoylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 140505917
[(4aR,5S,5aR,6R,12aR)-9-tert-butyl-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-2-(3-pyrrolidin-1-ylpropanoyl)-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] propanoate
CID 58648295
(4S,5S,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-9-(naphthalen-1-ylcarbamothioylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54710809
[(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)-1,5,10,11,12a-pentahydroxy-6-methyl-9-[(1-methylpiperidin-4-yl)amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58648186
(4aR,5S,5aR,6R,12aR)-9-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54691043
9-(benzamidomethyl)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54722939
[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
(4S,12aR)-4,6-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-(naphthalen-1-ylcarbamothioylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54684381

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCC(=O)O[C@H]1[C@H]2C(=C(O)c3c(ccc(NC(=O)Nc4cccc5ccccc45)c3O)[C@@H]2C)C(=O)[C@]2(O)C(O)=C(C(N)=O)C(=O)C[C@H]12.
What is the InChIKey of [(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?
The InChIKey is YNYIWIQBMUVUNZ-PNCFGRQWSA-N. The full InChI is InChI=1S/C34H31N3O10/c1-3-22(39)47-29-18-13-21(38)25(32(35)44)30(42)34(18,46)31(43)26-23(29)14(2)16-11-12-20(27(40)24(16)28(26)41)37-33(45)36-19-10-6-8-15-7-4-5-9-17(15)19/h4-12,14,18,23,29,40-42,46H,3,13H2,1-2H3,(H2,35,44)(H2,36,37,45)/t14-,18+,23+,29+,34+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 641.63 g/mol, XLogP of 3.71, 5 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 58627620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).