(4aR,5aS,12aR)-2-acetyl-10,11,12a-trihydroxy-3-methyl-9-(2-oxopropyl)-4a,5,5a,6-tetrahydro-4H-tetracene-1,12-dione

C24H24O7 — CID 122680179

IUPAC(4aR,5aS,12aR)-2-acetyl-10,11,12a-trihydroxy-3-methyl-9-(2-oxopropyl)-4a,5,5a,6-tetrahydro-4H-tetracene-1,12-dione
SMILESCC(=O)Cc1ccc2c(c1O)C(O)=C1C(=O)[C@@]3(O)C(=O)C(C(C)=O)=C(C)C[C@H]3C[C@H]1C2
InChIInChI=1S/C24H24O7/c1-10-6-16-9-15-8-13-4-5-14(7-11(2)25)20(27)18(13)21(28)19(15)23(30)24(16,31)22(29)17(10)12(3)26/h4-5,15-16,27-28,31H,6-9H2,1-3H3/t15-,16+,24+/m1/s1
InChIKeyYJHICZHIANIGLG-YPCHGGDPSA-N
MW424.45 g/mol
LogP2.16
Rot. Bonds3

About (4aR,5aS,12aR)-2-acetyl-10,11,12a-trihydroxy-3-methyl-9-(2-oxopropyl)-4a,5,5a,6-tetrahydro-4H-tetracene-1,12-dione

(4aR,5aS,12aR)-2-acetyl-10,11,12a-trihydroxy-3-methyl-9-(2-oxopropyl)-4a,5,5a,6-tetrahydro-4H-tetracene-1,12-dione (PubChem CID 122680179) has the molecular formula C24H24O7 and a molecular weight of 424.45 g/mol. Its IUPAC name is (4aR,5aS,12aR)-2-acetyl-10,11,12a-trihydroxy-3-methyl-9-(2-oxopropyl)-4a,5,5a,6-tetrahydro-4H-tetracene-1,12-dione.

Molecular Properties

Compound Name(4aR,5aS,12aR)-2-acetyl-10,11,12a-trihydroxy-3-methyl-9-(2-oxopropyl)-4a,5,5a,6-tetrahydro-4H-tetracene-1,12-dione
PubChem CID122680179
Molecular FormulaC24H24O7
Molecular Weight424.45 g/mol
Exact Mass424.15
IUPAC Name(4aR,5aS,12aR)-2-acetyl-10,11,12a-trihydroxy-3-methyl-9-(2-oxopropyl)-4a,5,5a,6-tetrahydro-4H-tetracene-1,12-dione
SMILESCC(=O)Cc1ccc2c(c1O)C(O)=C1C(=O)[C@@]3(O)C(=O)C(C(C)=O)=C(C)C[C@H]3C[C@H]1C2
InChIInChI=1S/C24H24O7/c1-10-6-16-9-15-8-13-4-5-14(7-11(2)25)20(27)18(13)21(28)19(15)23(30)24(16,31)22(29)17(10)12(3)26/h4-5,15-16,27-28,31H,6-9H2,1-3H3/t15-,16+,24+/m1/s1
InChIKeyYJHICZHIANIGLG-YPCHGGDPSA-N
XLogP2.16
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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
3-acetyl-4,6,7-trihydroxy-8-(2-oxopropyl)-1,4a,11,11a,12,12a-hexahydrotetracene-2,5-dione
CID 118083202
3-acetyl-4,7-dihydroxy-4a,5-dimethyl-8-(2-oxopropyl)-11,11a,12,12a-tetrahydro-1H-tetracene-2,6-dione
CID 118015511
(4aS,5aR,12aR)-9-[(2,2-dimethylpropylamino)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58647786
(4aS,5aR,12aR)-9-(2-cyclohexylethyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 158162852
(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-3,12-dioxo-9-[(piperidin-4-ylamino)methyl]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 118085380
(4aS,5aR,12aR)-10,11,12a-trihydroxy-3,9-dimethyl-7-phenyl-2-prop-1-en-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-1,12-dione
CID 122680403
ethyl 2-[[(4aS,11aR,12aS)-3-carbamoyl-4a,6,7-trihydroxy-4,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-2-yl]oxy]acetate
CID 58647918
methyl 2-[[(4aS,11aR,12aS)-3-carbamoyl-4a,6,7-trihydroxy-4,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-2-yl]oxy]acetate
CID 122680341
(4aS,11aS,12aR)-3,10-diacetyl-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione
CID 122680006
2-acetyl-9-(cyclopentylmethyl)-5,10,11,12a-tetrahydroxy-3,6-dimethyl-4a,5,5a,6-tetrahydro-4H-tetracene-1,12-dione
CID 118015071

Frequently Asked Questions

What is the IUPAC name of (4aR,5aS,12aR)-2-acetyl-10,11,12a-trihydroxy-3-methyl-9-(2-oxopropyl)-4a,5,5a,6-tetrahydro-4H-tetracene-1,12-dione?
The IUPAC name of (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) is (4aR,5aS,12aR)-2-acetyl-10,11,12a-trihydroxy-3-methyl-9-(2-oxopropyl)-4a,5,5a,6-tetrahydro-4H-tetracene-1,12-dione.
What is the SMILES notation for (4aR,5aS,12aR)-2-acetyl-10,11,12a-trihydroxy-3-methyl-9-(2-oxopropyl)-4a,5,5a,6-tetrahydro-4H-tetracene-1,12-dione?
The canonical SMILES for (4aR,5aS,12aR)-2-acetyl-10,11,12a-trihydroxy-3-methyl-9-(2-oxopropyl)-4a,5,5a,6-tetrahydro-4H-tetracene-1,12-dione is CC(=O)Cc1ccc2c(c1O)C(O)=C1C(=O)[C@@]3(O)C(=O)C(C(C)=O)=C(C)C[C@H]3C[C@H]1C2.
What is the InChIKey of (4aR,5aS,12aR)-2-acetyl-10,11,12a-trihydroxy-3-methyl-9-(2-oxopropyl)-4a,5,5a,6-tetrahydro-4H-tetracene-1,12-dione?
The InChIKey is YJHICZHIANIGLG-YPCHGGDPSA-N. The full InChI is InChI=1S/C24H24O7/c1-10-6-16-9-15-8-13-4-5-14(7-11(2)25)20(27)18(13)21(28)19(15)23(30)24(16,31)22(29)17(10)12(3)26/h4-5,15-16,27-28,31H,6-9H2,1-3H3/t15-,16+,24+/m1/s1.
What are the key properties of (4aR,5aS,12aR)-2-acetyl-10,11,12a-trihydroxy-3-methyl-9-(2-oxopropyl)-4a,5,5a,6-tetrahydro-4H-tetracene-1,12-dione?
(4aR,5aS,12aR)-2-acetyl-10,11,12a-trihydroxy-3-methyl-9-(2-oxopropyl)-4a,5,5a,6-tetrahydro-4H-tetracene-1,12-dione has a molecular weight of 424.45 g/mol, XLogP of 2.16, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5aS,12aR)-2-acetyl-10,11,12a-trihydroxy-3-methyl-9-(2-oxopropyl)-4a,5,5a,6-tetrahydro-4H-tetracene-1,12-dione is sourced from PubChem (CID 122680179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).