(1S,4aS,12aS)-3-acetyl-1,4,4a,5,6,7,9-heptahydroxy-1,12a-dihydrotetracen-2-one

C20H16O9 — CID 90659255

IUPAC(1S,4aS,12aS)-3-acetyl-1,4,4a,5,6,7,9-heptahydroxy-1,12a-dihydrotetracen-2-one
SMILESCC(=O)C1=C(O)[C@@]2(O)C(O)=c3c(O)c4c(O)cc(O)cc4cc3=C[C@H]2[C@H](O)C1=O
InChIInChI=1S/C20H16O9/c1-6(21)12-17(26)15(24)10-4-8-2-7-3-9(22)5-11(23)13(7)16(25)14(8)19(28)20(10,29)18(12)27/h2-5,10,15,22-25,27-29H,1H3/t10-,15-,20+/m0/s1
InChIKeyQHSGPJSXFKXRPI-KAFSRPFYSA-N
MW400.34 g/mol
LogP-0.89
Rot. Bonds1

About (1S,4aS,12aS)-3-acetyl-1,4,4a,5,6,7,9-heptahydroxy-1,12a-dihydrotetracen-2-one

(1S,4aS,12aS)-3-acetyl-1,4,4a,5,6,7,9-heptahydroxy-1,12a-dihydrotetracen-2-one (PubChem CID 90659255) has the molecular formula C20H16O9 and a molecular weight of 400.34 g/mol. Its IUPAC name is (1S,4aS,12aS)-3-acetyl-1,4,4a,5,6,7,9-heptahydroxy-1,12a-dihydrotetracen-2-one.

Molecular Properties

Compound Name(1S,4aS,12aS)-3-acetyl-1,4,4a,5,6,7,9-heptahydroxy-1,12a-dihydrotetracen-2-one
PubChem CID90659255
Molecular FormulaC20H16O9
Molecular Weight400.34 g/mol
Exact Mass400.08
IUPAC Name(1S,4aS,12aS)-3-acetyl-1,4,4a,5,6,7,9-heptahydroxy-1,12a-dihydrotetracen-2-one
SMILESCC(=O)C1=C(O)[C@@]2(O)C(O)=c3c(O)c4c(O)cc(O)cc4cc3=C[C@H]2[C@H](O)C1=O
InChIInChI=1S/C20H16O9/c1-6(21)12-17(26)15(24)10-4-8-2-7-3-9(22)5-11(23)13(7)16(25)14(8)19(28)20(10,29)18(12)27/h2-5,10,15,22-25,27-29H,1H3/t10-,15-,20+/m0/s1
InChIKeyQHSGPJSXFKXRPI-KAFSRPFYSA-N
XLogP-0.89
TPSA175.75 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.34
LogP ≤ 5-0.89
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4aS,12aS)-3-acetyl-1,4,4a,5,6,7,9-heptahydroxy-1,12a-dihydrotetracen-2-one?
The IUPAC name of (1S,4aS,12aS)-3-acetyl-1,4,4a,5,6,7,9-heptahydroxy-1,12a-dihydrotetracen-2-one (CID 90659255) is (1S,4aS,12aS)-3-acetyl-1,4,4a,5,6,7,9-heptahydroxy-1,12a-dihydrotetracen-2-one.
What is the SMILES notation for (1S,4aS,12aS)-3-acetyl-1,4,4a,5,6,7,9-heptahydroxy-1,12a-dihydrotetracen-2-one?
The canonical SMILES for (1S,4aS,12aS)-3-acetyl-1,4,4a,5,6,7,9-heptahydroxy-1,12a-dihydrotetracen-2-one is CC(=O)C1=C(O)[C@@]2(O)C(O)=c3c(O)c4c(O)cc(O)cc4cc3=C[C@H]2[C@H](O)C1=O.
What is the InChIKey of (1S,4aS,12aS)-3-acetyl-1,4,4a,5,6,7,9-heptahydroxy-1,12a-dihydrotetracen-2-one?
The InChIKey is QHSGPJSXFKXRPI-KAFSRPFYSA-N. The full InChI is InChI=1S/C20H16O9/c1-6(21)12-17(26)15(24)10-4-8-2-7-3-9(22)5-11(23)13(7)16(25)14(8)19(28)20(10,29)18(12)27/h2-5,10,15,22-25,27-29H,1H3/t10-,15-,20+/m0/s1.
What are the key properties of (1S,4aS,12aS)-3-acetyl-1,4,4a,5,6,7,9-heptahydroxy-1,12a-dihydrotetracen-2-one?
(1S,4aS,12aS)-3-acetyl-1,4,4a,5,6,7,9-heptahydroxy-1,12a-dihydrotetracen-2-one has a molecular weight of 400.34 g/mol, XLogP of -0.89, 1 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aS,12aS)-3-acetyl-1,4,4a,5,6,7,9-heptahydroxy-1,12a-dihydrotetracen-2-one is sourced from PubChem (CID 90659255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).