(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

C25H24O8 — CID 58648171

IUPAC(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
SMILESC=CC(=O)C[C@H]1[C@H]2C(=C(O)c3c(O)cccc3[C@@H]2C)C(=O)[C@]2(O)C(O)=C(C(C)=O)C(=O)C[C@H]12
InChIInChI=1S/C25H24O8/c1-4-12(27)8-14-15-9-17(29)19(11(3)26)23(31)25(15,33)24(32)21-18(14)10(2)13-6-5-7-16(28)20(13)22(21)30/h4-7,10,14-15,18,28,30-31,33H,1,8-9H2,2-3H3/t10-,14+,15+,18-,25+/m0/s1
InChIKeyDNWRMXALCQYTSE-CXYZIXGKSA-N
MW452.46 g/mol
LogP2.46
Rot. Bonds4

About (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

(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 (PubChem CID 58648171) has the molecular formula C25H24O8 and a molecular weight of 452.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58648171
Molecular FormulaC25H24O8
Molecular Weight452.46 g/mol
Exact Mass452.15
IUPAC Name(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
SMILESC=CC(=O)C[C@H]1[C@H]2C(=C(O)c3c(O)cccc3[C@@H]2C)C(=O)[C@]2(O)C(O)=C(C(C)=O)C(=O)C[C@H]12
InChIInChI=1S/C25H24O8/c1-4-12(27)8-14-15-9-17(29)19(11(3)26)23(31)25(15,33)24(32)21-18(14)10(2)13-6-5-7-16(28)20(13)22(21)30/h4-7,10,14-15,18,28,30-31,33H,1,8-9H2,2-3H3/t10-,14+,15+,18-,25+/m0/s1
InChIKeyDNWRMXALCQYTSE-CXYZIXGKSA-N
XLogP2.46
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.46
LogP ≤ 52.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(2-carbamoyl-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl) 2-phenylacetate
CID 54698393
(4aR,11R,11aR,12S,12aR)-3-[2-(1-ethylcyclohexyl)acetyl]-4,4a,6,7,12-pentahydroxy-11-methyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione
CID 153105385
(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
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
(12aR)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67471428
(4aR,5S,5aR,6R,12aR)-9-(4-ethenylphenyl)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58648444
(4aR,5S,5aR,6R,12aR)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2,9-dicarboxamide
CID 54716054
(4aR,5S,5aR,6R,12aR)-1,10,11-trihydroxy-5,12a-dimethoxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 140506087
(4aR,5S,5aR,12aR)-6-(cyclopentyloxymethyl)-1,10,11,12a-tetrahydroxy-5-(methoxymethyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 140505892
(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)-2-carbamoyl-9-(ethenylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] propanoate
CID 58627665
3-acetyl-4,4a,6,7,12-pentahydroxy-10-methyl-11-methylidene-1,11a,12,12a-tetrahydrotetracene-2,5-dione
CID 118015046

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CC(=O)C[C@H]1[C@H]2C(=C(O)c3c(O)cccc3[C@@H]2C)C(=O)[C@]2(O)C(O)=C(C(C)=O)C(=O)C[C@H]12.
What is the InChIKey of (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?
The InChIKey is DNWRMXALCQYTSE-CXYZIXGKSA-N. The full InChI is InChI=1S/C25H24O8/c1-4-12(27)8-14-15-9-17(29)19(11(3)26)23(31)25(15,33)24(32)21-18(14)10(2)13-6-5-7-16(28)20(13)22(21)30/h4-7,10,14-15,18,28,30-31,33H,1,8-9H2,2-3H3/t10-,14+,15+,18-,25+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 452.46 g/mol, XLogP of 2.46, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 58648171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).