(4aS,5aR,12aS)-2-acetyl-10,12a-dihydroxy-7-(3-methylphenyl)-4,4a,5,5a,6,11a-hexahydrotetracene-1,3,11,12-tetrone

C27H24O7 — CID 123962072

IUPAC(4aS,5aR,12aS)-2-acetyl-10,12a-dihydroxy-7-(3-methylphenyl)-4,4a,5,5a,6,11a-hexahydrotetracene-1,3,11,12-tetrone
SMILESCC(=O)C1C(=O)C[C@@H]2C[C@@H]3Cc4c(-c5cccc(C)c5)ccc(O)c4C(=O)C3C(=O)[C@]2(O)C1=O
InChIInChI=1S/C27H24O7/c1-12-4-3-5-14(8-12)17-6-7-19(29)23-18(17)10-15-9-16-11-20(30)21(13(2)28)25(32)27(16,34)26(33)22(15)24(23)31/h3-8,15-16,21-22,29,34H,9-11H2,1-2H3/t15-,16+,21?,22?,27-/m1/s1
InChIKeyZQSKCUSJMZMPOQ-MBZHDSKASA-N
MW460.48 g/mol
LogP2.41
Rot. Bonds2

About (4aS,5aR,12aS)-2-acetyl-10,12a-dihydroxy-7-(3-methylphenyl)-4,4a,5,5a,6,11a-hexahydrotetracene-1,3,11,12-tetrone

(4aS,5aR,12aS)-2-acetyl-10,12a-dihydroxy-7-(3-methylphenyl)-4,4a,5,5a,6,11a-hexahydrotetracene-1,3,11,12-tetrone (PubChem CID 123962072) has the molecular formula C27H24O7 and a molecular weight of 460.48 g/mol. Its IUPAC name is (4aS,5aR,12aS)-2-acetyl-10,12a-dihydroxy-7-(3-methylphenyl)-4,4a,5,5a,6,11a-hexahydrotetracene-1,3,11,12-tetrone.

Molecular Properties

Compound Name(4aS,5aR,12aS)-2-acetyl-10,12a-dihydroxy-7-(3-methylphenyl)-4,4a,5,5a,6,11a-hexahydrotetracene-1,3,11,12-tetrone
PubChem CID123962072
Molecular FormulaC27H24O7
Molecular Weight460.48 g/mol
Exact Mass460.15
IUPAC Name(4aS,5aR,12aS)-2-acetyl-10,12a-dihydroxy-7-(3-methylphenyl)-4,4a,5,5a,6,11a-hexahydrotetracene-1,3,11,12-tetrone
SMILESCC(=O)C1C(=O)C[C@@H]2C[C@@H]3Cc4c(-c5cccc(C)c5)ccc(O)c4C(=O)C3C(=O)[C@]2(O)C1=O
InChIInChI=1S/C27H24O7/c1-12-4-3-5-14(8-12)17-6-7-19(29)23-18(17)10-15-9-16-11-20(30)21(13(2)28)25(32)27(16,34)26(33)22(15)24(23)31/h3-8,15-16,21-22,29,34H,9-11H2,1-2H3/t15-,16+,21?,22?,27-/m1/s1
InChIKeyZQSKCUSJMZMPOQ-MBZHDSKASA-N
XLogP2.41
TPSA125.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.48
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4aS,5aR,12aS)-2-acetyl-10,12a-dihydroxy-7-(3-methylphenyl)-4,4a,5,5a,6,11a-hexahydrotetracene-1,3,11,12-tetrone with MolForge

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Related Compounds

(4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-9-(3-methylphenyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90733045
(4S,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-(3-methylphenyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90999071
2-acetyl-7-cyclopent-2-en-1-yl-10,12a-dihydroxy-4,4a,5,5a,6,11a-hexahydrotetracene-1,3,11,12-tetrone
CID 123861539
2-acetyl-7-(cyclobutylidenemethyl)-10,12a-dihydroxy-4,4a,5,5a,6,11a-hexahydrotetracene-1,3,11,12-tetrone
CID 123768323
(4aS,5aR,12aS)-7-(4-ethoxyphenyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91588591
(4aS,5aR,12aS)-10,12a-dihydroxy-7-[4-methoxy-3-(methoxyiminomethyl)phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91125654
(4aS,5aR,12aS)-7-[4-(anilinomethyl)phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91436910
(4aS,5aR,12aS)-7-[4-[[2-fluoroethyl(methyl)amino]methyl]phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90918956
(4aS,5aR,12aS)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[(E)-3-oxobut-1-enyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123352235
(4aS,5aR,12aS)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(3-oxobut-1-enyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91175086
(4aS,5aR,12aS)-10,12a-dihydroxy-7-(1H-indol-2-yl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91333101
(4aS,5aR,12aS)-7-[4-(3-chloropropylcarbamoylamino)phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91531052

Frequently Asked Questions

What is the IUPAC name of (4aS,5aR,12aS)-2-acetyl-10,12a-dihydroxy-7-(3-methylphenyl)-4,4a,5,5a,6,11a-hexahydrotetracene-1,3,11,12-tetrone?
The IUPAC name of (4aS,5aR,12aS)-2-acetyl-10,12a-dihydroxy-7-(3-methylphenyl)-4,4a,5,5a,6,11a-hexahydrotetracene-1,3,11,12-tetrone (CID 123962072) is (4aS,5aR,12aS)-2-acetyl-10,12a-dihydroxy-7-(3-methylphenyl)-4,4a,5,5a,6,11a-hexahydrotetracene-1,3,11,12-tetrone.
What is the SMILES notation for (4aS,5aR,12aS)-2-acetyl-10,12a-dihydroxy-7-(3-methylphenyl)-4,4a,5,5a,6,11a-hexahydrotetracene-1,3,11,12-tetrone?
The canonical SMILES for (4aS,5aR,12aS)-2-acetyl-10,12a-dihydroxy-7-(3-methylphenyl)-4,4a,5,5a,6,11a-hexahydrotetracene-1,3,11,12-tetrone is CC(=O)C1C(=O)C[C@@H]2C[C@@H]3Cc4c(-c5cccc(C)c5)ccc(O)c4C(=O)C3C(=O)[C@]2(O)C1=O.
What is the InChIKey of (4aS,5aR,12aS)-2-acetyl-10,12a-dihydroxy-7-(3-methylphenyl)-4,4a,5,5a,6,11a-hexahydrotetracene-1,3,11,12-tetrone?
The InChIKey is ZQSKCUSJMZMPOQ-MBZHDSKASA-N. The full InChI is InChI=1S/C27H24O7/c1-12-4-3-5-14(8-12)17-6-7-19(29)23-18(17)10-15-9-16-11-20(30)21(13(2)28)25(32)27(16,34)26(33)22(15)24(23)31/h3-8,15-16,21-22,29,34H,9-11H2,1-2H3/t15-,16+,21?,22?,27-/m1/s1.
What are the key properties of (4aS,5aR,12aS)-2-acetyl-10,12a-dihydroxy-7-(3-methylphenyl)-4,4a,5,5a,6,11a-hexahydrotetracene-1,3,11,12-tetrone?
(4aS,5aR,12aS)-2-acetyl-10,12a-dihydroxy-7-(3-methylphenyl)-4,4a,5,5a,6,11a-hexahydrotetracene-1,3,11,12-tetrone has a molecular weight of 460.48 g/mol, XLogP of 2.41, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5aR,12aS)-2-acetyl-10,12a-dihydroxy-7-(3-methylphenyl)-4,4a,5,5a,6,11a-hexahydrotetracene-1,3,11,12-tetrone is sourced from PubChem (CID 123962072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).