[(4S,4aR,5S,5aS,12aS)-2-carbamoyl-4-(dimethylamino)-10,12a-dihydroxy-6-[(4-methylphenyl)methylidene]-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracen-5-yl] cyclohexanecarboxylate

C36H38N2O9 — CID 90703556

IUPAC[(4S,4aR,5S,5aS,12aS)-2-carbamoyl-4-(dimethylamino)-10,12a-dihydroxy-6-[(4-methylphenyl)methylidene]-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracen-5-yl] cyclohexanecarboxylate
SMILESCc1ccc(C=C2c3cccc(O)c3C(=O)C3C(=O)[C@]4(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]4[C@@H](OC(=O)C4CCCCC4)[C@H]23)cc1
InChIInChI=1S/C36H38N2O9/c1-17-12-14-18(15-13-17)16-21-20-10-7-11-22(39)23(20)29(40)25-24(21)31(47-35(45)19-8-5-4-6-9-19)27-28(38(2)3)30(41)26(34(37)44)33(43)36(27,46)32(25)42/h7,10-16,19,24-28,31,39,46H,4-6,8-9H2,1-3H3,(H2,37,44)/t24-,25?,26?,27-,28+,31+,36+/m1/s1
InChIKeyYOEASFZKUQYOSJ-COCMTWIVSA-N
MW642.71 g/mol
LogP2.28
Rot. Bonds5

About [(4S,4aR,5S,5aS,12aS)-2-carbamoyl-4-(dimethylamino)-10,12a-dihydroxy-6-[(4-methylphenyl)methylidene]-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracen-5-yl] cyclohexanecarboxylate

[(4S,4aR,5S,5aS,12aS)-2-carbamoyl-4-(dimethylamino)-10,12a-dihydroxy-6-[(4-methylphenyl)methylidene]-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracen-5-yl] cyclohexanecarboxylate (PubChem CID 90703556) has the molecular formula C36H38N2O9 and a molecular weight of 642.71 g/mol. Its IUPAC name is [(4S,4aR,5S,5aS,12aS)-2-carbamoyl-4-(dimethylamino)-10,12a-dihydroxy-6-[(4-methylphenyl)methylidene]-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracen-5-yl] cyclohexanecarboxylate.

Molecular Properties

Compound Name[(4S,4aR,5S,5aS,12aS)-2-carbamoyl-4-(dimethylamino)-10,12a-dihydroxy-6-[(4-methylphenyl)methylidene]-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracen-5-yl] cyclohexanecarboxylate
PubChem CID90703556
Molecular FormulaC36H38N2O9
Molecular Weight642.71 g/mol
Exact Mass642.26
IUPAC Name[(4S,4aR,5S,5aS,12aS)-2-carbamoyl-4-(dimethylamino)-10,12a-dihydroxy-6-[(4-methylphenyl)methylidene]-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracen-5-yl] cyclohexanecarboxylate
SMILESCc1ccc(C=C2c3cccc(O)c3C(=O)C3C(=O)[C@]4(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]4[C@@H](OC(=O)C4CCCCC4)[C@H]23)cc1
InChIInChI=1S/C36H38N2O9/c1-17-12-14-18(15-13-17)16-21-20-10-7-11-22(39)23(20)29(40)25-24(21)31(47-35(45)19-8-5-4-6-9-19)27-28(38(2)3)30(41)26(34(37)44)33(43)36(27,46)32(25)42/h7,10-16,19,24-28,31,39,46H,4-6,8-9H2,1-3H3,(H2,37,44)/t24-,25?,26?,27-,28+,31+,36+/m1/s1
InChIKeyYOEASFZKUQYOSJ-COCMTWIVSA-N
XLogP2.28
TPSA181.37 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.71
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(4S,4aR,5S,5aS,12aS)-2-carbamoyl-4-(dimethylamino)-10,12a-dihydroxy-6-[(4-methylphenyl)methylidene]-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracen-5-yl] cyclohexanecarboxylate with MolForge

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Related Compounds

[(4S,4aR,5S,5aS,6Z,12aS)-6-benzylidene-2-carbamoyl-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracen-5-yl] propanoate
CID 123613307
(4R,4aS,5R,5aR,6Z,12aR)-6-[(4-bromophenyl)methylidene]-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
CID 123406936
6-benzylidene-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
CID 91338284
methyl 4-[[(5aS,6S,6aR,7S,10aS)-9-carbamoyl-7-(dimethylamino)-1,6,10a-trihydroxy-8,10,11,12-tetraoxo-6,6a,7,11a-tetrahydro-5aH-tetracen-5-ylidene]methyl]benzoate
CID 91051509
6-[(4-acetylphenyl)methylidene]-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
CID 91115409
(4S,4aR,5S,5aS,12aS)-4-(dimethylamino)-6-[(3,5-dimethylphenyl)methylidene]-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
CID 91560411
(4R,4aS,5R,5aR,12aR)-6-[(4-cyanophenyl)methylidene]-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
CID 91372977
(4S,4aR,5S,5aS,12aS)-6-[(4-cyanophenyl)methylidene]-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
CID 91358396
[2-carbamoyl-6-(cyclopentyloxymethyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] cyclohexanecarboxylate
CID 123184900
(4S,4aR,5S,5aS,6Z,12aS)-4-(dimethylamino)-6-[(3-formylphenyl)methylidene]-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
CID 123586895
(4S,4aR,5S,5aS,12aS)-6-(1,3-benzodioxol-5-ylmethylidene)-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
CID 91515713
(4S,4aR,5S,5aS,12aS)-4-(dimethylamino)-5,10,12a-trihydroxy-6-[(2-methylphenyl)methylidene]-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
CID 91158627

Frequently Asked Questions

What is the IUPAC name of [(4S,4aR,5S,5aS,12aS)-2-carbamoyl-4-(dimethylamino)-10,12a-dihydroxy-6-[(4-methylphenyl)methylidene]-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracen-5-yl] cyclohexanecarboxylate?
The IUPAC name of [(4S,4aR,5S,5aS,12aS)-2-carbamoyl-4-(dimethylamino)-10,12a-dihydroxy-6-[(4-methylphenyl)methylidene]-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracen-5-yl] cyclohexanecarboxylate (CID 90703556) is [(4S,4aR,5S,5aS,12aS)-2-carbamoyl-4-(dimethylamino)-10,12a-dihydroxy-6-[(4-methylphenyl)methylidene]-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracen-5-yl] cyclohexanecarboxylate.
What is the SMILES notation for [(4S,4aR,5S,5aS,12aS)-2-carbamoyl-4-(dimethylamino)-10,12a-dihydroxy-6-[(4-methylphenyl)methylidene]-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracen-5-yl] cyclohexanecarboxylate?
The canonical SMILES for [(4S,4aR,5S,5aS,12aS)-2-carbamoyl-4-(dimethylamino)-10,12a-dihydroxy-6-[(4-methylphenyl)methylidene]-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracen-5-yl] cyclohexanecarboxylate is Cc1ccc(C=C2c3cccc(O)c3C(=O)C3C(=O)[C@]4(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]4[C@@H](OC(=O)C4CCCCC4)[C@H]23)cc1.
What is the InChIKey of [(4S,4aR,5S,5aS,12aS)-2-carbamoyl-4-(dimethylamino)-10,12a-dihydroxy-6-[(4-methylphenyl)methylidene]-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracen-5-yl] cyclohexanecarboxylate?
The InChIKey is YOEASFZKUQYOSJ-COCMTWIVSA-N. The full InChI is InChI=1S/C36H38N2O9/c1-17-12-14-18(15-13-17)16-21-20-10-7-11-22(39)23(20)29(40)25-24(21)31(47-35(45)19-8-5-4-6-9-19)27-28(38(2)3)30(41)26(34(37)44)33(43)36(27,46)32(25)42/h7,10-16,19,24-28,31,39,46H,4-6,8-9H2,1-3H3,(H2,37,44)/t24-,25?,26?,27-,28+,31+,36+/m1/s1.
What are the key properties of [(4S,4aR,5S,5aS,12aS)-2-carbamoyl-4-(dimethylamino)-10,12a-dihydroxy-6-[(4-methylphenyl)methylidene]-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracen-5-yl] cyclohexanecarboxylate?
[(4S,4aR,5S,5aS,12aS)-2-carbamoyl-4-(dimethylamino)-10,12a-dihydroxy-6-[(4-methylphenyl)methylidene]-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracen-5-yl] cyclohexanecarboxylate has a molecular weight of 642.71 g/mol, XLogP of 2.28, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,4aR,5S,5aS,12aS)-2-carbamoyl-4-(dimethylamino)-10,12a-dihydroxy-6-[(4-methylphenyl)methylidene]-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracen-5-yl] cyclohexanecarboxylate is sourced from PubChem (CID 90703556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).