3-acetyl-4,4a,6,7,12-pentahydroxy-10-methyl-11-methylidene-1,11a,12,12a-tetrahydrotetracene-2,5-dione

C22H20O8 — CID 118015046

IUPAC3-acetyl-4,4a,6,7,12-pentahydroxy-10-methyl-11-methylidene-1,11a,12,12a-tetrahydrotetracene-2,5-dione
SMILESC=C1c2c(C)ccc(O)c2C(O)=C2C(=O)C3(O)C(O)=C(C(C)=O)C(=O)CC3C(O)C12
InChIInChI=1S/C22H20O8/c1-7-4-5-11(24)16-13(7)8(2)14-17(19(16)27)21(29)22(30)10(18(14)26)6-12(25)15(9(3)23)20(22)28/h4-5,10,14,18,24,26-28,30H,2,6H2,1,3H3
InChIKeyCUMOUSIHUINFIA-UHFFFAOYSA-N
MW412.39 g/mol
LogP1.28
Rot. Bonds1

About 3-acetyl-4,4a,6,7,12-pentahydroxy-10-methyl-11-methylidene-1,11a,12,12a-tetrahydrotetracene-2,5-dione

3-acetyl-4,4a,6,7,12-pentahydroxy-10-methyl-11-methylidene-1,11a,12,12a-tetrahydrotetracene-2,5-dione (PubChem CID 118015046) has the molecular formula C22H20O8 and a molecular weight of 412.39 g/mol. Its IUPAC name is 3-acetyl-4,4a,6,7,12-pentahydroxy-10-methyl-11-methylidene-1,11a,12,12a-tetrahydrotetracene-2,5-dione.

Molecular Properties

Compound Name3-acetyl-4,4a,6,7,12-pentahydroxy-10-methyl-11-methylidene-1,11a,12,12a-tetrahydrotetracene-2,5-dione
PubChem CID118015046
Molecular FormulaC22H20O8
Molecular Weight412.39 g/mol
Exact Mass412.12
IUPAC Name3-acetyl-4,4a,6,7,12-pentahydroxy-10-methyl-11-methylidene-1,11a,12,12a-tetrahydrotetracene-2,5-dione
SMILESC=C1c2c(C)ccc(O)c2C(O)=C2C(=O)C3(O)C(O)=C(C(C)=O)C(=O)CC3C(O)C12
InChIInChI=1S/C22H20O8/c1-7-4-5-11(24)16-13(7)8(2)14-17(19(16)27)21(29)22(30)10(18(14)26)6-12(25)15(9(3)23)20(22)28/h4-5,10,14,18,24,26-28,30H,2,6H2,1,3H3
InChIKeyCUMOUSIHUINFIA-UHFFFAOYSA-N
XLogP1.28
TPSA152.36 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.39
LogP ≤ 51.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(4aR,11R,11aR,12S,12aR)-3-acetyl-4,4a,6,7,12-pentahydroxy-10,11-dimethyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione
CID 58648191
(6Z)-1,5,10,11,12a-pentahydroxy-6-[(4-methylphenyl)methylidene]-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
CID 58647819
(4aR,5S,5aR,6R,12aR)-7-ethenyl-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58648178
(4aR,5S,5aR,6R,12aR)-7-amino-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58647415
(4aR,5S,5aR,6R,12aR)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-7-(2-oxopropyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58648130
(4aR,5S,5aR,6R,12aR)-7-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58647816
(2-carbamoyl-1,10,11,12a-tetrahydroxy-9-methyl-6-methylidene-3,12-dioxo-4,4a,5,5a-tetrahydrotetracen-5-yl) propanoate
CID 54698418
(4S,4aR,5S,5aR,12aR)-7-amino-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methylidene-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
CID 67474432
(6aR,10aR,11R,11aR,12R)-8-carbamoyl-4,5,6a,7,11-pentahydroxy-12-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracene-1-diazonium
CID 54713714
[(6aR,10aR,11S,11aR,12R)-8-carbamoyl-4,5,6a,7,11-pentahydroxy-12-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]imino-oxoazanium
CID 161139930
(4aR,11R,11aR,12S,12aR)-3-acetyl-4,4a,6,7-tetrahydroxy-11-methyl-12-(2-oxobut-3-enyl)-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione
CID 58648171
3-acetyl-8-(4-fluorophenyl)-4,4a,6,7,12-pentahydroxy-11-methyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione
CID 118015056

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-4,4a,6,7,12-pentahydroxy-10-methyl-11-methylidene-1,11a,12,12a-tetrahydrotetracene-2,5-dione?
The IUPAC name of 3-acetyl-4,4a,6,7,12-pentahydroxy-10-methyl-11-methylidene-1,11a,12,12a-tetrahydrotetracene-2,5-dione (CID 118015046) is 3-acetyl-4,4a,6,7,12-pentahydroxy-10-methyl-11-methylidene-1,11a,12,12a-tetrahydrotetracene-2,5-dione.
What is the SMILES notation for 3-acetyl-4,4a,6,7,12-pentahydroxy-10-methyl-11-methylidene-1,11a,12,12a-tetrahydrotetracene-2,5-dione?
The canonical SMILES for 3-acetyl-4,4a,6,7,12-pentahydroxy-10-methyl-11-methylidene-1,11a,12,12a-tetrahydrotetracene-2,5-dione is C=C1c2c(C)ccc(O)c2C(O)=C2C(=O)C3(O)C(O)=C(C(C)=O)C(=O)CC3C(O)C12.
What is the InChIKey of 3-acetyl-4,4a,6,7,12-pentahydroxy-10-methyl-11-methylidene-1,11a,12,12a-tetrahydrotetracene-2,5-dione?
The InChIKey is CUMOUSIHUINFIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O8/c1-7-4-5-11(24)16-13(7)8(2)14-17(19(16)27)21(29)22(30)10(18(14)26)6-12(25)15(9(3)23)20(22)28/h4-5,10,14,18,24,26-28,30H,2,6H2,1,3H3.
What are the key properties of 3-acetyl-4,4a,6,7,12-pentahydroxy-10-methyl-11-methylidene-1,11a,12,12a-tetrahydrotetracene-2,5-dione?
3-acetyl-4,4a,6,7,12-pentahydroxy-10-methyl-11-methylidene-1,11a,12,12a-tetrahydrotetracene-2,5-dione has a molecular weight of 412.39 g/mol, XLogP of 1.28, 1 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-4,4a,6,7,12-pentahydroxy-10-methyl-11-methylidene-1,11a,12,12a-tetrahydrotetracene-2,5-dione is sourced from PubChem (CID 118015046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).