methyl 3-[(6aR,10aS,11aR)-8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]-5-[2-(furan-2-yl)-2-oxoethyl]benzoate

C33H27NO11 — CID 161060134

IUPACmethyl 3-[(6aR,10aS,11aR)-8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]-5-[2-(furan-2-yl)-2-oxoethyl]benzoate
SMILESCOC(=O)c1cc(CC(=O)c2ccco2)cc(-c2ccc(O)c3c2C[C@H]2C[C@H]4CC(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C2=C3O)c1
InChIInChI=1S/C33H27NO11/c1-44-32(42)17-8-14(9-22(36)24-3-2-6-45-24)7-15(10-17)19-4-5-21(35)26-20(19)12-16-11-18-13-23(37)27(31(34)41)30(40)33(18,43)29(39)25(16)28(26)38/h2-8,10,16,18,35,38,40,43H,9,11-13H2,1H3,(H2,34,41)/t16-,18+,33+/m1/s1
InChIKeyRAGGLPMSCBNRGQ-LURPTGHASA-N
MW613.58 g/mol
LogP2.90
Rot. Bonds6

About methyl 3-[(6aR,10aS,11aR)-8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]-5-[2-(furan-2-yl)-2-oxoethyl]benzoate

methyl 3-[(6aR,10aS,11aR)-8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]-5-[2-(furan-2-yl)-2-oxoethyl]benzoate (PubChem CID 161060134) has the molecular formula C33H27NO11 and a molecular weight of 613.58 g/mol. Its IUPAC name is methyl 3-[(6aR,10aS,11aR)-8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]-5-[2-(furan-2-yl)-2-oxoethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(6aR,10aS,11aR)-8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]-5-[2-(furan-2-yl)-2-oxoethyl]benzoate
PubChem CID161060134
Molecular FormulaC33H27NO11
Molecular Weight613.58 g/mol
Exact Mass613.16
IUPAC Namemethyl 3-[(6aR,10aS,11aR)-8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]-5-[2-(furan-2-yl)-2-oxoethyl]benzoate
SMILESCOC(=O)c1cc(CC(=O)c2ccco2)cc(-c2ccc(O)c3c2C[C@H]2C[C@H]4CC(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C2=C3O)c1
InChIInChI=1S/C33H27NO11/c1-44-32(42)17-8-14(9-22(36)24-3-2-6-45-24)7-15(10-17)19-4-5-21(35)26-20(19)12-16-11-18-13-23(37)27(31(34)41)30(40)33(18,43)29(39)25(16)28(26)38/h2-8,10,16,18,35,38,40,43H,9,11-13H2,1H3,(H2,34,41)/t16-,18+,33+/m1/s1
InChIKeyRAGGLPMSCBNRGQ-LURPTGHASA-N
XLogP2.90
TPSA214.66 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.58
LogP ≤ 52.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze methyl 3-[(6aR,10aS,11aR)-8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]-5-[2-(furan-2-yl)-2-oxoethyl]benzoate with MolForge

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Related Compounds

methyl 3-(8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl)-5-(1,2-oxazole-5-carbonylamino)benzoate
CID 54723049
methyl 3-[(6aR,10aS,11aR)-8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]-5-(1,2-oxazole-5-carbonylamino)benzoate
CID 58647554
(4aS,5aR,12aR)-7-(furan-2-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54689979
(4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-7-[5-(methoxymethyl)-3-pyridinyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 134170228
1,10,11,12a-tetrahydroxy-7-[3-(methoxycarbamoyl)phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54698544
methyl 3-[(6aR,10S,10aR,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]-5-[2-(1,2-oxazol-5-yl)-2-oxoethyl]benzoate
CID 157493395
7-(3,5-difluorophenyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54722479
methyl 8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracene-1-carboxylate
CID 54723045
(4aS,5aR,12aR)-7-[3-(cyclopentylmethyl)phenyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 140505448
7-(furan-3-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54722510
1,10,11,12a-tetrahydroxy-7-[3-[(2-methoxyacetyl)amino]phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54698532
1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[3-(pyrrolidin-1-ylmethyl)phenyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54698457

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(6aR,10aS,11aR)-8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]-5-[2-(furan-2-yl)-2-oxoethyl]benzoate?
The IUPAC name of methyl 3-[(6aR,10aS,11aR)-8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]-5-[2-(furan-2-yl)-2-oxoethyl]benzoate (CID 161060134) is methyl 3-[(6aR,10aS,11aR)-8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]-5-[2-(furan-2-yl)-2-oxoethyl]benzoate.
What is the SMILES notation for methyl 3-[(6aR,10aS,11aR)-8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]-5-[2-(furan-2-yl)-2-oxoethyl]benzoate?
The canonical SMILES for methyl 3-[(6aR,10aS,11aR)-8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]-5-[2-(furan-2-yl)-2-oxoethyl]benzoate is COC(=O)c1cc(CC(=O)c2ccco2)cc(-c2ccc(O)c3c2C[C@H]2C[C@H]4CC(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C2=C3O)c1.
What is the InChIKey of methyl 3-[(6aR,10aS,11aR)-8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]-5-[2-(furan-2-yl)-2-oxoethyl]benzoate?
The InChIKey is RAGGLPMSCBNRGQ-LURPTGHASA-N. The full InChI is InChI=1S/C33H27NO11/c1-44-32(42)17-8-14(9-22(36)24-3-2-6-45-24)7-15(10-17)19-4-5-21(35)26-20(19)12-16-11-18-13-23(37)27(31(34)41)30(40)33(18,43)29(39)25(16)28(26)38/h2-8,10,16,18,35,38,40,43H,9,11-13H2,1H3,(H2,34,41)/t16-,18+,33+/m1/s1.
What are the key properties of methyl 3-[(6aR,10aS,11aR)-8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]-5-[2-(furan-2-yl)-2-oxoethyl]benzoate?
methyl 3-[(6aR,10aS,11aR)-8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]-5-[2-(furan-2-yl)-2-oxoethyl]benzoate has a molecular weight of 613.58 g/mol, XLogP of 2.90, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(6aR,10aS,11aR)-8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]-5-[2-(furan-2-yl)-2-oxoethyl]benzoate is sourced from PubChem (CID 161060134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).