(7S,9R)-9-acetyl-9-amino-7-(4,5-dihydroxyoxan-2-yl)-6,11-dihydroxy-8,10-dihydro-7H-tetracene-5,12-dione

C25H25NO8 — CID 58399701

IUPAC(7S,9R)-9-acetyl-9-amino-7-(4,5-dihydroxyoxan-2-yl)-6,11-dihydroxy-8,10-dihydro-7H-tetracene-5,12-dione
SMILESCC(=O)[C@]1(N)Cc2c(O)c3c(c(O)c2[C@@H](C2CC(O)C(O)CO2)C1)C(=O)c1ccccc1C3=O
InChIInChI=1S/C25H25NO8/c1-10(27)25(26)7-13(17-6-15(28)16(29)9-34-17)18-14(8-25)23(32)19-20(24(18)33)22(31)12-5-3-2-4-11(12)21(19)30/h2-5,13,15-17,28-29,32-33H,6-9,26H2,1H3/t13-,15?,16?,17?,25-/m1/s1
InChIKeyLOQGVZXNLQMJMO-DQRPAVMISA-N
MW467.47 g/mol
LogP0.70
Rot. Bonds2

About (7S,9R)-9-acetyl-9-amino-7-(4,5-dihydroxyoxan-2-yl)-6,11-dihydroxy-8,10-dihydro-7H-tetracene-5,12-dione

(7S,9R)-9-acetyl-9-amino-7-(4,5-dihydroxyoxan-2-yl)-6,11-dihydroxy-8,10-dihydro-7H-tetracene-5,12-dione (PubChem CID 58399701) has the molecular formula C25H25NO8 and a molecular weight of 467.47 g/mol. Its IUPAC name is (7S,9R)-9-acetyl-9-amino-7-(4,5-dihydroxyoxan-2-yl)-6,11-dihydroxy-8,10-dihydro-7H-tetracene-5,12-dione.

Molecular Properties

Compound Name(7S,9R)-9-acetyl-9-amino-7-(4,5-dihydroxyoxan-2-yl)-6,11-dihydroxy-8,10-dihydro-7H-tetracene-5,12-dione
PubChem CID58399701
Molecular FormulaC25H25NO8
Molecular Weight467.47 g/mol
Exact Mass467.16
IUPAC Name(7S,9R)-9-acetyl-9-amino-7-(4,5-dihydroxyoxan-2-yl)-6,11-dihydroxy-8,10-dihydro-7H-tetracene-5,12-dione
SMILESCC(=O)[C@]1(N)Cc2c(O)c3c(c(O)c2[C@@H](C2CC(O)C(O)CO2)C1)C(=O)c1ccccc1C3=O
InChIInChI=1S/C25H25NO8/c1-10(27)25(26)7-13(17-6-15(28)16(29)9-34-17)18-14(8-25)23(32)19-20(24(18)33)22(31)12-5-3-2-4-11(12)21(19)30/h2-5,13,15-17,28-29,32-33H,6-9,26H2,1H3/t13-,15?,16?,17?,25-/m1/s1
InChIKeyLOQGVZXNLQMJMO-DQRPAVMISA-N
XLogP0.70
TPSA167.38 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.47
LogP ≤ 50.70
H-Bond Donors ≤ 55
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-9-amino-7-(4,5-dihydroxyoxan-2-yl)-6,11-dihydroxy-8,10-dihydro-7H-tetracene-5,12-dione?
The IUPAC name of (7S,9R)-9-acetyl-9-amino-7-(4,5-dihydroxyoxan-2-yl)-6,11-dihydroxy-8,10-dihydro-7H-tetracene-5,12-dione (CID 58399701) is (7S,9R)-9-acetyl-9-amino-7-(4,5-dihydroxyoxan-2-yl)-6,11-dihydroxy-8,10-dihydro-7H-tetracene-5,12-dione.
What is the SMILES notation for (7S,9R)-9-acetyl-9-amino-7-(4,5-dihydroxyoxan-2-yl)-6,11-dihydroxy-8,10-dihydro-7H-tetracene-5,12-dione?
The canonical SMILES for (7S,9R)-9-acetyl-9-amino-7-(4,5-dihydroxyoxan-2-yl)-6,11-dihydroxy-8,10-dihydro-7H-tetracene-5,12-dione is CC(=O)[C@]1(N)Cc2c(O)c3c(c(O)c2[C@@H](C2CC(O)C(O)CO2)C1)C(=O)c1ccccc1C3=O.
What is the InChIKey of (7S,9R)-9-acetyl-9-amino-7-(4,5-dihydroxyoxan-2-yl)-6,11-dihydroxy-8,10-dihydro-7H-tetracene-5,12-dione?
The InChIKey is LOQGVZXNLQMJMO-DQRPAVMISA-N. The full InChI is InChI=1S/C25H25NO8/c1-10(27)25(26)7-13(17-6-15(28)16(29)9-34-17)18-14(8-25)23(32)19-20(24(18)33)22(31)12-5-3-2-4-11(12)21(19)30/h2-5,13,15-17,28-29,32-33H,6-9,26H2,1H3/t13-,15?,16?,17?,25-/m1/s1.
What are the key properties of (7S,9R)-9-acetyl-9-amino-7-(4,5-dihydroxyoxan-2-yl)-6,11-dihydroxy-8,10-dihydro-7H-tetracene-5,12-dione?
(7S,9R)-9-acetyl-9-amino-7-(4,5-dihydroxyoxan-2-yl)-6,11-dihydroxy-8,10-dihydro-7H-tetracene-5,12-dione has a molecular weight of 467.47 g/mol, XLogP of 0.70, 2 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,9R)-9-acetyl-9-amino-7-(4,5-dihydroxyoxan-2-yl)-6,11-dihydroxy-8,10-dihydro-7H-tetracene-5,12-dione is sourced from PubChem (CID 58399701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).