2-acetyl-10,11,12a-trihydroxy-3-methyl-7-[(E)-2-methylbut-1-enyl]-4a,5,5a,6-tetrahydro-4H-tetracene-1,12-dione

C26H28O6 — CID 118015219

IUPAC2-acetyl-10,11,12a-trihydroxy-3-methyl-7-[(E)-2-methylbut-1-enyl]-4a,5,5a,6-tetrahydro-4H-tetracene-1,12-dione
SMILESCC/C(C)=C/c1ccc(O)c2c1CC1CC3CC(C)=C(C(C)=O)C(=O)C3(O)C(=O)C1=C2O
InChIInChI=1S/C26H28O6/c1-5-12(2)8-15-6-7-19(28)22-18(15)11-16-10-17-9-13(3)20(14(4)27)24(30)26(17,32)25(31)21(16)23(22)29/h6-8,16-17,28-29,32H,5,9-11H2,1-4H3/b12-8+
InChIKeyYDQOQIRZLJZZQV-XYOKQWHBSA-N
MW436.50 g/mol
LogP3.85
Rot. Bonds3

About 2-acetyl-10,11,12a-trihydroxy-3-methyl-7-[(E)-2-methylbut-1-enyl]-4a,5,5a,6-tetrahydro-4H-tetracene-1,12-dione

2-acetyl-10,11,12a-trihydroxy-3-methyl-7-[(E)-2-methylbut-1-enyl]-4a,5,5a,6-tetrahydro-4H-tetracene-1,12-dione (PubChem CID 118015219) has the molecular formula C26H28O6 and a molecular weight of 436.50 g/mol. Its IUPAC name is 2-acetyl-10,11,12a-trihydroxy-3-methyl-7-[(E)-2-methylbut-1-enyl]-4a,5,5a,6-tetrahydro-4H-tetracene-1,12-dione.

Molecular Properties

Compound Name2-acetyl-10,11,12a-trihydroxy-3-methyl-7-[(E)-2-methylbut-1-enyl]-4a,5,5a,6-tetrahydro-4H-tetracene-1,12-dione
PubChem CID118015219
Molecular FormulaC26H28O6
Molecular Weight436.50 g/mol
Exact Mass436.19
IUPAC Name2-acetyl-10,11,12a-trihydroxy-3-methyl-7-[(E)-2-methylbut-1-enyl]-4a,5,5a,6-tetrahydro-4H-tetracene-1,12-dione
SMILESCC/C(C)=C/c1ccc(O)c2c1CC1CC3CC(C)=C(C(C)=O)C(=O)C3(O)C(=O)C1=C2O
InChIInChI=1S/C26H28O6/c1-5-12(2)8-15-6-7-19(28)22-18(15)11-16-10-17-9-13(3)20(14(4)27)24(30)26(17,32)25(31)21(16)23(22)29/h6-8,16-17,28-29,32H,5,9-11H2,1-4H3/b12-8+
InChIKeyYDQOQIRZLJZZQV-XYOKQWHBSA-N
XLogP3.85
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(4aR,5aS,12aR)-2-acetyl-10,11,12a-trihydroxy-3-methyl-9-(2-oxopropyl)-4a,5,5a,6-tetrahydro-4H-tetracene-1,12-dione
CID 122680179
(4aR,11aR,12aS)-3-(1-aminoethenyl)-4,4a,6,7-tetrahydroxy-10-[(E)-2-methylhex-1-enyl]-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione
CID 122680506
(4aS,11aS,12aR)-3,10-diacetyl-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione
CID 122680006
(5aR,12aR)-7-[(Z)-2-chlorohex-1-enyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 88958214
ethyl 2-[[(4aS,11aR,12aS)-3-carbamoyl-4a,6,7-trihydroxy-10-iodo-4,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-2-yl]oxy]acetate
CID 58647968
(4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-[(2-oxobutylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 140505959
(4aS,11aS,12aR)-3-acetyl-10-ethyl-4,4a,6,7-tetrahydroxy-8-methyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione
CID 122680454
(4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-7-[(E)-4-methyl-3-oxopent-1-enyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 140505507
(4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-7-[(E)-2-(5-methyl-2,3-dihydro-1H-imidazol-4-yl)ethenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 140505490
(4aR,11aR,12aS)-3-acetyl-4,4a,6,7-tetrahydroxy-10-(3-hydroxybut-1-ynyl)-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione
CID 122680464
7-(acetamidomethyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54722586
(4aS,5aR,12aR)-7-but-1-en-3-ynyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 159936133

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-10,11,12a-trihydroxy-3-methyl-7-[(E)-2-methylbut-1-enyl]-4a,5,5a,6-tetrahydro-4H-tetracene-1,12-dione?
The IUPAC name of 2-acetyl-10,11,12a-trihydroxy-3-methyl-7-[(E)-2-methylbut-1-enyl]-4a,5,5a,6-tetrahydro-4H-tetracene-1,12-dione (CID 118015219) is 2-acetyl-10,11,12a-trihydroxy-3-methyl-7-[(E)-2-methylbut-1-enyl]-4a,5,5a,6-tetrahydro-4H-tetracene-1,12-dione.
What is the SMILES notation for 2-acetyl-10,11,12a-trihydroxy-3-methyl-7-[(E)-2-methylbut-1-enyl]-4a,5,5a,6-tetrahydro-4H-tetracene-1,12-dione?
The canonical SMILES for 2-acetyl-10,11,12a-trihydroxy-3-methyl-7-[(E)-2-methylbut-1-enyl]-4a,5,5a,6-tetrahydro-4H-tetracene-1,12-dione is CC/C(C)=C/c1ccc(O)c2c1CC1CC3CC(C)=C(C(C)=O)C(=O)C3(O)C(=O)C1=C2O.
What is the InChIKey of 2-acetyl-10,11,12a-trihydroxy-3-methyl-7-[(E)-2-methylbut-1-enyl]-4a,5,5a,6-tetrahydro-4H-tetracene-1,12-dione?
The InChIKey is YDQOQIRZLJZZQV-XYOKQWHBSA-N. The full InChI is InChI=1S/C26H28O6/c1-5-12(2)8-15-6-7-19(28)22-18(15)11-16-10-17-9-13(3)20(14(4)27)24(30)26(17,32)25(31)21(16)23(22)29/h6-8,16-17,28-29,32H,5,9-11H2,1-4H3/b12-8+.
What are the key properties of 2-acetyl-10,11,12a-trihydroxy-3-methyl-7-[(E)-2-methylbut-1-enyl]-4a,5,5a,6-tetrahydro-4H-tetracene-1,12-dione?
2-acetyl-10,11,12a-trihydroxy-3-methyl-7-[(E)-2-methylbut-1-enyl]-4a,5,5a,6-tetrahydro-4H-tetracene-1,12-dione has a molecular weight of 436.50 g/mol, XLogP of 3.85, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-10,11,12a-trihydroxy-3-methyl-7-[(E)-2-methylbut-1-enyl]-4a,5,5a,6-tetrahydro-4H-tetracene-1,12-dione is sourced from PubChem (CID 118015219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).