(7S,9S)-9-acetyl-9-amino-6,7,11-trihydroxy-7,8,10,11a-tetrahydro-5aH-tetracene-5,12-dione

C20H19NO6 — CID 162419548

IUPAC(7S,9S)-9-acetyl-9-amino-6,7,11-trihydroxy-7,8,10,11a-tetrahydro-5aH-tetracene-5,12-dione
SMILESCC(=O)[C@]1(N)CC2=C(O)C3C(=O)c4ccccc4C(=O)C3C(O)=C2[C@@H](O)C1
InChIInChI=1S/C20H19NO6/c1-8(22)20(21)6-11-13(12(23)7-20)19(27)15-14(18(11)26)16(24)9-4-2-3-5-10(9)17(15)25/h2-5,12,14-15,23,26-27H,6-7,21H2,1H3/t12-,14?,15?,20-/m0/s1
InChIKeyUEGRJVRMFMXKJD-BDDLQLCDSA-N
MW369.37 g/mol
LogP1.38
Rot. Bonds1

About (7S,9S)-9-acetyl-9-amino-6,7,11-trihydroxy-7,8,10,11a-tetrahydro-5aH-tetracene-5,12-dione

(7S,9S)-9-acetyl-9-amino-6,7,11-trihydroxy-7,8,10,11a-tetrahydro-5aH-tetracene-5,12-dione (PubChem CID 162419548) has the molecular formula C20H19NO6 and a molecular weight of 369.37 g/mol. Its IUPAC name is (7S,9S)-9-acetyl-9-amino-6,7,11-trihydroxy-7,8,10,11a-tetrahydro-5aH-tetracene-5,12-dione.

Molecular Properties

Compound Name(7S,9S)-9-acetyl-9-amino-6,7,11-trihydroxy-7,8,10,11a-tetrahydro-5aH-tetracene-5,12-dione
PubChem CID162419548
Molecular FormulaC20H19NO6
Molecular Weight369.37 g/mol
Exact Mass369.12
IUPAC Name(7S,9S)-9-acetyl-9-amino-6,7,11-trihydroxy-7,8,10,11a-tetrahydro-5aH-tetracene-5,12-dione
SMILESCC(=O)[C@]1(N)CC2=C(O)C3C(=O)c4ccccc4C(=O)C3C(O)=C2[C@@H](O)C1
InChIInChI=1S/C20H19NO6/c1-8(22)20(21)6-11-13(12(23)7-20)19(27)15-14(18(11)26)16(24)9-4-2-3-5-10(9)17(15)25/h2-5,12,14-15,23,26-27H,6-7,21H2,1H3/t12-,14?,15?,20-/m0/s1
InChIKeyUEGRJVRMFMXKJD-BDDLQLCDSA-N
XLogP1.38
TPSA137.92 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.37
LogP ≤ 51.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7S,9S)-9-acetyl-9-amino-6,7,11-trihydroxy-7,8,10,11a-tetrahydro-5aH-tetracene-5,12-dione?
The IUPAC name of (7S,9S)-9-acetyl-9-amino-6,7,11-trihydroxy-7,8,10,11a-tetrahydro-5aH-tetracene-5,12-dione (CID 162419548) is (7S,9S)-9-acetyl-9-amino-6,7,11-trihydroxy-7,8,10,11a-tetrahydro-5aH-tetracene-5,12-dione.
What is the SMILES notation for (7S,9S)-9-acetyl-9-amino-6,7,11-trihydroxy-7,8,10,11a-tetrahydro-5aH-tetracene-5,12-dione?
The canonical SMILES for (7S,9S)-9-acetyl-9-amino-6,7,11-trihydroxy-7,8,10,11a-tetrahydro-5aH-tetracene-5,12-dione is CC(=O)[C@]1(N)CC2=C(O)C3C(=O)c4ccccc4C(=O)C3C(O)=C2[C@@H](O)C1.
What is the InChIKey of (7S,9S)-9-acetyl-9-amino-6,7,11-trihydroxy-7,8,10,11a-tetrahydro-5aH-tetracene-5,12-dione?
The InChIKey is UEGRJVRMFMXKJD-BDDLQLCDSA-N. The full InChI is InChI=1S/C20H19NO6/c1-8(22)20(21)6-11-13(12(23)7-20)19(27)15-14(18(11)26)16(24)9-4-2-3-5-10(9)17(15)25/h2-5,12,14-15,23,26-27H,6-7,21H2,1H3/t12-,14?,15?,20-/m0/s1.
What are the key properties of (7S,9S)-9-acetyl-9-amino-6,7,11-trihydroxy-7,8,10,11a-tetrahydro-5aH-tetracene-5,12-dione?
(7S,9S)-9-acetyl-9-amino-6,7,11-trihydroxy-7,8,10,11a-tetrahydro-5aH-tetracene-5,12-dione has a molecular weight of 369.37 g/mol, XLogP of 1.38, 1 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,9S)-9-acetyl-9-amino-6,7,11-trihydroxy-7,8,10,11a-tetrahydro-5aH-tetracene-5,12-dione is sourced from PubChem (CID 162419548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).