(7S,9R)-9-acetyl-7-[(4-amino-5-hydroxy-3,4-dihydro-2H-pyran-2-yl)oxy]-6,11-dihydroxy-7,8,9,10-tetrahydrotetracene-5,12-dione

C25H23NO8 — CID 71066312

IUPAC(7S,9R)-9-acetyl-7-[(4-amino-5-hydroxy-3,4-dihydro-2H-pyran-2-yl)oxy]-6,11-dihydroxy-7,8,9,10-tetrahydrotetracene-5,12-dione
SMILESCC(=O)[C@@H]1Cc2c(O)c3c(c(O)c2[C@@H](OC2CC(N)C(O)=CO2)C1)C(=O)c1ccccc1C3=O
InChIInChI=1S/C25H23NO8/c1-10(27)11-6-14-19(17(7-11)34-18-8-15(26)16(28)9-33-18)25(32)21-20(24(14)31)22(29)12-4-2-3-5-13(12)23(21)30/h2-5,9,11,15,17-18,28,31-32H,6-8,26H2,1H3/t11-,15?,17+,18?/m1/s1
InChIKeyHSLHUKABSXCVNE-YITFHGOASA-N
MW465.46 g/mol
LogP2.56
Rot. Bonds3

About (7S,9R)-9-acetyl-7-[(4-amino-5-hydroxy-3,4-dihydro-2H-pyran-2-yl)oxy]-6,11-dihydroxy-7,8,9,10-tetrahydrotetracene-5,12-dione

(7S,9R)-9-acetyl-7-[(4-amino-5-hydroxy-3,4-dihydro-2H-pyran-2-yl)oxy]-6,11-dihydroxy-7,8,9,10-tetrahydrotetracene-5,12-dione (PubChem CID 71066312) has the molecular formula C25H23NO8 and a molecular weight of 465.46 g/mol. Its IUPAC name is (7S,9R)-9-acetyl-7-[(4-amino-5-hydroxy-3,4-dihydro-2H-pyran-2-yl)oxy]-6,11-dihydroxy-7,8,9,10-tetrahydrotetracene-5,12-dione.

Molecular Properties

Compound Name(7S,9R)-9-acetyl-7-[(4-amino-5-hydroxy-3,4-dihydro-2H-pyran-2-yl)oxy]-6,11-dihydroxy-7,8,9,10-tetrahydrotetracene-5,12-dione
PubChem CID71066312
Molecular FormulaC25H23NO8
Molecular Weight465.46 g/mol
Exact Mass465.14
IUPAC Name(7S,9R)-9-acetyl-7-[(4-amino-5-hydroxy-3,4-dihydro-2H-pyran-2-yl)oxy]-6,11-dihydroxy-7,8,9,10-tetrahydrotetracene-5,12-dione
SMILESCC(=O)[C@@H]1Cc2c(O)c3c(c(O)c2[C@@H](OC2CC(N)C(O)=CO2)C1)C(=O)c1ccccc1C3=O
InChIInChI=1S/C25H23NO8/c1-10(27)11-6-14-19(17(7-11)34-18-8-15(26)16(28)9-33-18)25(32)21-20(24(14)31)22(29)12-4-2-3-5-13(12)23(21)30/h2-5,9,11,15,17-18,28,31-32H,6-8,26H2,1H3/t11-,15?,17+,18?/m1/s1
InChIKeyHSLHUKABSXCVNE-YITFHGOASA-N
XLogP2.56
TPSA156.38 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.46
LogP ≤ 52.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7S,9R)-9-acetyl-7-[(4-amino-5-hydroxy-3,4-dihydro-2H-pyran-2-yl)oxy]-6,11-dihydroxy-7,8,9,10-tetrahydrotetracene-5,12-dione?
The IUPAC name of (7S,9R)-9-acetyl-7-[(4-amino-5-hydroxy-3,4-dihydro-2H-pyran-2-yl)oxy]-6,11-dihydroxy-7,8,9,10-tetrahydrotetracene-5,12-dione (CID 71066312) is (7S,9R)-9-acetyl-7-[(4-amino-5-hydroxy-3,4-dihydro-2H-pyran-2-yl)oxy]-6,11-dihydroxy-7,8,9,10-tetrahydrotetracene-5,12-dione.
What is the SMILES notation for (7S,9R)-9-acetyl-7-[(4-amino-5-hydroxy-3,4-dihydro-2H-pyran-2-yl)oxy]-6,11-dihydroxy-7,8,9,10-tetrahydrotetracene-5,12-dione?
The canonical SMILES for (7S,9R)-9-acetyl-7-[(4-amino-5-hydroxy-3,4-dihydro-2H-pyran-2-yl)oxy]-6,11-dihydroxy-7,8,9,10-tetrahydrotetracene-5,12-dione is CC(=O)[C@@H]1Cc2c(O)c3c(c(O)c2[C@@H](OC2CC(N)C(O)=CO2)C1)C(=O)c1ccccc1C3=O.
What is the InChIKey of (7S,9R)-9-acetyl-7-[(4-amino-5-hydroxy-3,4-dihydro-2H-pyran-2-yl)oxy]-6,11-dihydroxy-7,8,9,10-tetrahydrotetracene-5,12-dione?
The InChIKey is HSLHUKABSXCVNE-YITFHGOASA-N. The full InChI is InChI=1S/C25H23NO8/c1-10(27)11-6-14-19(17(7-11)34-18-8-15(26)16(28)9-33-18)25(32)21-20(24(14)31)22(29)12-4-2-3-5-13(12)23(21)30/h2-5,9,11,15,17-18,28,31-32H,6-8,26H2,1H3/t11-,15?,17+,18?/m1/s1.
What are the key properties of (7S,9R)-9-acetyl-7-[(4-amino-5-hydroxy-3,4-dihydro-2H-pyran-2-yl)oxy]-6,11-dihydroxy-7,8,9,10-tetrahydrotetracene-5,12-dione?
(7S,9R)-9-acetyl-7-[(4-amino-5-hydroxy-3,4-dihydro-2H-pyran-2-yl)oxy]-6,11-dihydroxy-7,8,9,10-tetrahydrotetracene-5,12-dione has a molecular weight of 465.46 g/mol, XLogP of 2.56, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,9R)-9-acetyl-7-[(4-amino-5-hydroxy-3,4-dihydro-2H-pyran-2-yl)oxy]-6,11-dihydroxy-7,8,9,10-tetrahydrotetracene-5,12-dione is sourced from PubChem (CID 71066312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).