(4aR,5R,5aR,12aS)-2-acetyl-5,6,10,12a-tetrahydroxy-6-(hydroxymethyl)-4a,5,5a,11a-tetrahydro-4H-tetracene-1,3,11,12-tetrone

C21H20O10 — CID 90990915

IUPAC(4aR,5R,5aR,12aS)-2-acetyl-5,6,10,12a-tetrahydroxy-6-(hydroxymethyl)-4a,5,5a,11a-tetrahydro-4H-tetracene-1,3,11,12-tetrone
SMILESCC(=O)C1C(=O)C[C@@H]2[C@@H](O)[C@H]3C(C(=O)c4c(O)cccc4C3(O)CO)C(=O)[C@]2(O)C1=O
InChIInChI=1S/C21H20O10/c1-7(23)12-11(25)5-9-16(26)15-14(19(29)21(9,31)18(12)28)17(27)13-8(20(15,30)6-22)3-2-4-10(13)24/h2-4,9,12,14-16,22,24,26,30-31H,5-6H2,1H3/t9-,12?,14?,15-,16-,20?,21-/m1/s1
InChIKeyBLFCETUIWMHDEX-VKEQLWRUSA-N
MW432.38 g/mol
LogP-1.96
Rot. Bonds2

About (4aR,5R,5aR,12aS)-2-acetyl-5,6,10,12a-tetrahydroxy-6-(hydroxymethyl)-4a,5,5a,11a-tetrahydro-4H-tetracene-1,3,11,12-tetrone

(4aR,5R,5aR,12aS)-2-acetyl-5,6,10,12a-tetrahydroxy-6-(hydroxymethyl)-4a,5,5a,11a-tetrahydro-4H-tetracene-1,3,11,12-tetrone (PubChem CID 90990915) has the molecular formula C21H20O10 and a molecular weight of 432.38 g/mol. Its IUPAC name is (4aR,5R,5aR,12aS)-2-acetyl-5,6,10,12a-tetrahydroxy-6-(hydroxymethyl)-4a,5,5a,11a-tetrahydro-4H-tetracene-1,3,11,12-tetrone.

Molecular Properties

Compound Name(4aR,5R,5aR,12aS)-2-acetyl-5,6,10,12a-tetrahydroxy-6-(hydroxymethyl)-4a,5,5a,11a-tetrahydro-4H-tetracene-1,3,11,12-tetrone
PubChem CID90990915
Molecular FormulaC21H20O10
Molecular Weight432.38 g/mol
Exact Mass432.11
IUPAC Name(4aR,5R,5aR,12aS)-2-acetyl-5,6,10,12a-tetrahydroxy-6-(hydroxymethyl)-4a,5,5a,11a-tetrahydro-4H-tetracene-1,3,11,12-tetrone
SMILESCC(=O)C1C(=O)C[C@@H]2[C@@H](O)[C@H]3C(C(=O)c4c(O)cccc4C3(O)CO)C(=O)[C@]2(O)C1=O
InChIInChI=1S/C21H20O10/c1-7(23)12-11(25)5-9-16(26)15-14(19(29)21(9,31)18(12)28)17(27)13-8(20(15,30)6-22)3-2-4-10(13)24/h2-4,9,12,14-16,22,24,26,30-31H,5-6H2,1H3/t9-,12?,14?,15-,16-,20?,21-/m1/s1
InChIKeyBLFCETUIWMHDEX-VKEQLWRUSA-N
XLogP-1.96
TPSA186.50 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.38
LogP ≤ 5-1.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4aR,5R,5aR,12aS)-2-acetyl-5,6,10,12a-tetrahydroxy-6-(hydroxymethyl)-4a,5,5a,11a-tetrahydro-4H-tetracene-1,3,11,12-tetrone with MolForge

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Related Compounds

(4aR,5S,5aR,12aS)-5,10,12a-trihydroxy-N-(2-methylpentan-2-yl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90760874
(6Z)-6-benzylidene-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
CID 123747784
(4aS,5R,5aR,12aR)-5,10,12a-trihydroxy-6-methylidene-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
CID 91136567
6-[(4-tert-butylphenyl)methylidene]-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
CID 91348034
(6Z)-6-[(4-ethoxyphenyl)methylidene]-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
CID 123471713
(4aR,5S,5aR,12aS)-9-bromo-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91128652
(4S,5S,6S,12aS)-4-(dimethylamino)-5,6,10,12a-tetrahydroxy-6-methyl-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
CID 134689370
(4aR,5S,5aR,6R,12aS)-9-amino-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 10364576
(4aR,5aR,12aS)-7-(2-cyclopentyl-2-oxoethyl)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90752750
6-[(2-chlorophenyl)methylidene]-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
CID 90822783
(4aR,5S,5aR,6R,12aS)-9-tert-butyl-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90905677
(4aR,5S,5aS,12aS)-6-(1,3-benzodioxol-5-ylmethylidene)-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
CID 91308345

Frequently Asked Questions

What is the IUPAC name of (4aR,5R,5aR,12aS)-2-acetyl-5,6,10,12a-tetrahydroxy-6-(hydroxymethyl)-4a,5,5a,11a-tetrahydro-4H-tetracene-1,3,11,12-tetrone?
The IUPAC name of (4aR,5R,5aR,12aS)-2-acetyl-5,6,10,12a-tetrahydroxy-6-(hydroxymethyl)-4a,5,5a,11a-tetrahydro-4H-tetracene-1,3,11,12-tetrone (CID 90990915) is (4aR,5R,5aR,12aS)-2-acetyl-5,6,10,12a-tetrahydroxy-6-(hydroxymethyl)-4a,5,5a,11a-tetrahydro-4H-tetracene-1,3,11,12-tetrone.
What is the SMILES notation for (4aR,5R,5aR,12aS)-2-acetyl-5,6,10,12a-tetrahydroxy-6-(hydroxymethyl)-4a,5,5a,11a-tetrahydro-4H-tetracene-1,3,11,12-tetrone?
The canonical SMILES for (4aR,5R,5aR,12aS)-2-acetyl-5,6,10,12a-tetrahydroxy-6-(hydroxymethyl)-4a,5,5a,11a-tetrahydro-4H-tetracene-1,3,11,12-tetrone is CC(=O)C1C(=O)C[C@@H]2[C@@H](O)[C@H]3C(C(=O)c4c(O)cccc4C3(O)CO)C(=O)[C@]2(O)C1=O.
What is the InChIKey of (4aR,5R,5aR,12aS)-2-acetyl-5,6,10,12a-tetrahydroxy-6-(hydroxymethyl)-4a,5,5a,11a-tetrahydro-4H-tetracene-1,3,11,12-tetrone?
The InChIKey is BLFCETUIWMHDEX-VKEQLWRUSA-N. The full InChI is InChI=1S/C21H20O10/c1-7(23)12-11(25)5-9-16(26)15-14(19(29)21(9,31)18(12)28)17(27)13-8(20(15,30)6-22)3-2-4-10(13)24/h2-4,9,12,14-16,22,24,26,30-31H,5-6H2,1H3/t9-,12?,14?,15-,16-,20?,21-/m1/s1.
What are the key properties of (4aR,5R,5aR,12aS)-2-acetyl-5,6,10,12a-tetrahydroxy-6-(hydroxymethyl)-4a,5,5a,11a-tetrahydro-4H-tetracene-1,3,11,12-tetrone?
(4aR,5R,5aR,12aS)-2-acetyl-5,6,10,12a-tetrahydroxy-6-(hydroxymethyl)-4a,5,5a,11a-tetrahydro-4H-tetracene-1,3,11,12-tetrone has a molecular weight of 432.38 g/mol, XLogP of -1.96, 2 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5R,5aR,12aS)-2-acetyl-5,6,10,12a-tetrahydroxy-6-(hydroxymethyl)-4a,5,5a,11a-tetrahydro-4H-tetracene-1,3,11,12-tetrone is sourced from PubChem (CID 90990915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).