[(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

C31H30N2O9 — CID 123613307

IUPAC[(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
SMILESCCC(=O)O[C@@H]1[C@H]2[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C2C(=O)c3c(O)cccc3/C(=C\c3ccccc3)[C@H]21
InChIInChI=1S/C31H30N2O9/c1-4-18(35)42-27-20-16(13-14-9-6-5-7-10-14)15-11-8-12-17(34)19(15)25(36)21(20)28(38)31(41)23(27)24(33(2)3)26(37)22(29(31)39)30(32)40/h5-13,20-24,27,34,41H,4H2,1-3H3,(H2,32,40)/b16-13+/t20-,21?,22?,23-,24+,27+,31+/m1/s1
InChIKeyOGRKJUPDUDVBOC-BPBQWKNHSA-N
MW574.59 g/mol
LogP0.80
Rot. Bonds5

About [(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

[(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 (PubChem CID 123613307) has the molecular formula C31H30N2O9 and a molecular weight of 574.59 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID123613307
Molecular FormulaC31H30N2O9
Molecular Weight574.59 g/mol
Exact Mass574.20
IUPAC Name[(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
SMILESCCC(=O)O[C@@H]1[C@H]2[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C2C(=O)c3c(O)cccc3/C(=C\c3ccccc3)[C@H]21
InChIInChI=1S/C31H30N2O9/c1-4-18(35)42-27-20-16(13-14-9-6-5-7-10-14)15-11-8-12-17(34)19(15)25(36)21(20)28(38)31(41)23(27)24(33(2)3)26(37)22(29(31)39)30(32)40/h5-13,20-24,27,34,41H,4H2,1-3H3,(H2,32,40)/b16-13+/t20-,21?,22?,23-,24+,27+,31+/m1/s1
InChIKeyOGRKJUPDUDVBOC-BPBQWKNHSA-N
XLogP0.80
TPSA181.37 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.59
LogP ≤ 50.80
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,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 with MolForge

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Related Compounds

6-benzylidene-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
CID 91338284
[(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
(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-[(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
(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
(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
(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
(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,6Z,12aS)-6-[(2,4-difluorophenyl)methylidene]-4-(dimethylamino)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
CID 123397100
(6Z)-6-benzylidene-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
CID 123747784
(6Z)-6-[(4-ethoxyphenyl)methylidene]-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
CID 123471713

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCC(=O)O[C@@H]1[C@H]2[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C2C(=O)c3c(O)cccc3/C(=C\c3ccccc3)[C@H]21.
What is the InChIKey of [(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?
The InChIKey is OGRKJUPDUDVBOC-BPBQWKNHSA-N. The full InChI is InChI=1S/C31H30N2O9/c1-4-18(35)42-27-20-16(13-14-9-6-5-7-10-14)15-11-8-12-17(34)19(15)25(36)21(20)28(38)31(41)23(27)24(33(2)3)26(37)22(29(31)39)30(32)40/h5-13,20-24,27,34,41H,4H2,1-3H3,(H2,32,40)/b16-13+/t20-,21?,22?,23-,24+,27+,31+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 574.59 g/mol, XLogP of 0.80, 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,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 is sourced from PubChem (CID 123613307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).