diethyl (Z,4Z)-4-[[(6aR,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]methylidene]-2-iodopent-2-enedioate

C31H33IN2O11 — CID 54680455

IUPACdiethyl (Z,4Z)-4-[[(6aR,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]methylidene]-2-iodopent-2-enedioate
SMILESCCOC(=O)/C(I)=C/C(=C/c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O)C(=O)OCC
InChIInChI=1S/C31H33IN2O11/c1-5-44-29(41)15(12-18(32)30(42)45-6-2)9-13-7-8-19(35)21-16(13)10-14-11-17-23(34(3)4)25(37)22(28(33)40)27(39)31(17,43)26(38)20(14)24(21)36/h7-9,12,14,17,23,35-36,39,43H,5-6,10-11H2,1-4H3,(H2,33,40)/b15-9-,18-12-/t14-,17-,23-,31-/m0/s1
InChIKeySGBIUOUKYNBKHB-WMUDQOMKSA-N
MW736.51 g/mol
LogP1.79
Rot. Bonds8

About diethyl (Z,4Z)-4-[[(6aR,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]methylidene]-2-iodopent-2-enedioate

diethyl (Z,4Z)-4-[[(6aR,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]methylidene]-2-iodopent-2-enedioate (PubChem CID 54680455) has the molecular formula C31H33IN2O11 and a molecular weight of 736.51 g/mol. Its IUPAC name is diethyl (Z,4Z)-4-[[(6aR,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]methylidene]-2-iodopent-2-enedioate.

Molecular Properties

Compound Namediethyl (Z,4Z)-4-[[(6aR,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]methylidene]-2-iodopent-2-enedioate
PubChem CID54680455
Molecular FormulaC31H33IN2O11
Molecular Weight736.51 g/mol
Exact Mass736.11
IUPAC Namediethyl (Z,4Z)-4-[[(6aR,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]methylidene]-2-iodopent-2-enedioate
SMILESCCOC(=O)/C(I)=C/C(=C/c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O)C(=O)OCC
InChIInChI=1S/C31H33IN2O11/c1-5-44-29(41)15(12-18(32)30(42)45-6-2)9-13-7-8-19(35)21-16(13)10-14-11-17-23(34(3)4)25(37)22(28(33)40)27(39)31(17,43)26(38)20(14)24(21)36/h7-9,12,14,17,23,35-36,39,43H,5-6,10-11H2,1-4H3,(H2,33,40)/b15-9-,18-12-/t14-,17-,23-,31-/m0/s1
InChIKeySGBIUOUKYNBKHB-WMUDQOMKSA-N
XLogP1.79
TPSA213.99 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.51
LogP ≤ 51.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze diethyl (Z,4Z)-4-[[(6aR,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]methylidene]-2-iodopent-2-enedioate with MolForge

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Related Compounds

(4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 118886260
(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[(E)-3-(methylamino)prop-1-enyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 90196709
(4S,12aR)-7-(cyclobutylidenemethyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54680246
(4R,4aS,5aR,12aS)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[(E)-2-(4-methylphenyl)ethenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137476250
4-(dimethylamino)-7-[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54691984
(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;ethanol
CID 131742429
(4R,4aR,5aS,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[(E)-2-(4-hydroxyphenyl)ethenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137475950
(4S,4aR,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54749604
ethyl 2-[(6aR,10S)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]benzoate
CID 54703437
(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[(E)-3-(methylideneamino)prop-1-enyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 149299230
(4R,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-(methoxymethyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54685538
7-(aminomethyl)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54680933

Frequently Asked Questions

What is the IUPAC name of diethyl (Z,4Z)-4-[[(6aR,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]methylidene]-2-iodopent-2-enedioate?
The IUPAC name of diethyl (Z,4Z)-4-[[(6aR,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]methylidene]-2-iodopent-2-enedioate (CID 54680455) is diethyl (Z,4Z)-4-[[(6aR,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]methylidene]-2-iodopent-2-enedioate.
What is the SMILES notation for diethyl (Z,4Z)-4-[[(6aR,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]methylidene]-2-iodopent-2-enedioate?
The canonical SMILES for diethyl (Z,4Z)-4-[[(6aR,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]methylidene]-2-iodopent-2-enedioate is CCOC(=O)/C(I)=C/C(=C/c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O)C(=O)OCC.
What is the InChIKey of diethyl (Z,4Z)-4-[[(6aR,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]methylidene]-2-iodopent-2-enedioate?
The InChIKey is SGBIUOUKYNBKHB-WMUDQOMKSA-N. The full InChI is InChI=1S/C31H33IN2O11/c1-5-44-29(41)15(12-18(32)30(42)45-6-2)9-13-7-8-19(35)21-16(13)10-14-11-17-23(34(3)4)25(37)22(28(33)40)27(39)31(17,43)26(38)20(14)24(21)36/h7-9,12,14,17,23,35-36,39,43H,5-6,10-11H2,1-4H3,(H2,33,40)/b15-9-,18-12-/t14-,17-,23-,31-/m0/s1.
What are the key properties of diethyl (Z,4Z)-4-[[(6aR,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]methylidene]-2-iodopent-2-enedioate?
diethyl (Z,4Z)-4-[[(6aR,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]methylidene]-2-iodopent-2-enedioate has a molecular weight of 736.51 g/mol, XLogP of 1.79, 8 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (Z,4Z)-4-[[(6aR,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]methylidene]-2-iodopent-2-enedioate is sourced from PubChem (CID 54680455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).