(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

C22H22O8 — CID 58648191

IUPAC(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
SMILESCC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(C)c4[C@H](C)[C@H]3[C@H](O)[C@H]2CC1=O
InChIInChI=1S/C22H22O8/c1-7-4-5-11(24)16-13(7)8(2)14-17(19(16)27)21(29)22(30)10(18(14)26)6-12(25)15(9(3)23)20(22)28/h4-5,8,10,14,18,24,26-28,30H,6H2,1-3H3/t8-,10+,14+,18+,22+/m0/s1
InChIKeyZBBBDBPRZBFGDC-UHJKJQAISA-N
MW414.41 g/mol
LogP1.37
Rot. Bonds1

About (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

(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 (PubChem CID 58648191) has the molecular formula C22H22O8 and a molecular weight of 414.41 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58648191
Molecular FormulaC22H22O8
Molecular Weight414.41 g/mol
Exact Mass414.13
IUPAC Name(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
SMILESCC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(C)c4[C@H](C)[C@H]3[C@H](O)[C@H]2CC1=O
InChIInChI=1S/C22H22O8/c1-7-4-5-11(24)16-13(7)8(2)14-17(19(16)27)21(29)22(30)10(18(14)26)6-12(25)15(9(3)23)20(22)28/h4-5,8,10,14,18,24,26-28,30H,6H2,1-3H3/t8-,10+,14+,18+,22+/m0/s1
InChIKeyZBBBDBPRZBFGDC-UHJKJQAISA-N
XLogP1.37
TPSA152.36 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 51.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4aR,5S,5aR,6R,12aR)-7-amino-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58647415
(4aR,5S,5aR,6R,12aR)-7-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58647816
(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)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-7-(2-oxopropyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58648130
(6aR,10aR,11R,11aR,12R)-8-carbamoyl-4,5,6a,7,11-pentahydroxy-12-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracene-1-diazonium
CID 54713714
[(6aR,10aR,11S,11aR,12R)-8-carbamoyl-4,5,6a,7,11-pentahydroxy-12-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]imino-oxoazanium
CID 161139930
3-acetyl-4,4a,6,7,12-pentahydroxy-10-methyl-11-methylidene-1,11a,12,12a-tetrahydrotetracene-2,5-dione
CID 118015046
(4aR,5R,5aR,6S,12aR)-7-azido-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54715693
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
(4aR,5R,5aR,6S,12aR)-7,9-diamino-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54715689
1,5,10,11,12a-pentahydroxy-6-methyl-7-(4-methyl-2-oxopentyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54722346
(4aR,5S,5aR,6R,12aR)-9-amino-1,5,10,11,12a-pentahydroxy-6,8-dimethyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 118015101

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(C)c4[C@H](C)[C@H]3[C@H](O)[C@H]2CC1=O.
What is the InChIKey of (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?
The InChIKey is ZBBBDBPRZBFGDC-UHJKJQAISA-N. The full InChI is InChI=1S/C22H22O8/c1-7-4-5-11(24)16-13(7)8(2)14-17(19(16)27)21(29)22(30)10(18(14)26)6-12(25)15(9(3)23)20(22)28/h4-5,8,10,14,18,24,26-28,30H,6H2,1-3H3/t8-,10+,14+,18+,22+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 414.41 g/mol, XLogP of 1.37, 1 rotatable bonds, 5 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,6,7,12-pentahydroxy-10,11-dimethyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione is sourced from PubChem (CID 58648191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).