(8S)-8-acetyl-6,11-dihydroxy-1-(methylamino)-7,8,9,10-tetrahydrotetracene-5,12-dione

C21H19NO5 — CID 138614697

IUPAC(8S)-8-acetyl-6,11-dihydroxy-1-(methylamino)-7,8,9,10-tetrahydrotetracene-5,12-dione
SMILESCNc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@H](C(C)=O)CC3
InChIInChI=1S/C21H19NO5/c1-9(23)10-6-7-11-13(8-10)20(26)16-17(18(11)24)21(27)15-12(19(16)25)4-3-5-14(15)22-2/h3-5,10,22,24,26H,6-8H2,1-2H3/t10-/m0/s1
InChIKeyQOOCGPFCNIUXBD-JTQLQIEISA-N
MW365.39 g/mol
LogP2.61
Rot. Bonds2

About (8S)-8-acetyl-6,11-dihydroxy-1-(methylamino)-7,8,9,10-tetrahydrotetracene-5,12-dione

(8S)-8-acetyl-6,11-dihydroxy-1-(methylamino)-7,8,9,10-tetrahydrotetracene-5,12-dione (PubChem CID 138614697) has the molecular formula C21H19NO5 and a molecular weight of 365.39 g/mol. Its IUPAC name is (8S)-8-acetyl-6,11-dihydroxy-1-(methylamino)-7,8,9,10-tetrahydrotetracene-5,12-dione.

Molecular Properties

Compound Name(8S)-8-acetyl-6,11-dihydroxy-1-(methylamino)-7,8,9,10-tetrahydrotetracene-5,12-dione
PubChem CID138614697
Molecular FormulaC21H19NO5
Molecular Weight365.39 g/mol
Exact Mass365.13
IUPAC Name(8S)-8-acetyl-6,11-dihydroxy-1-(methylamino)-7,8,9,10-tetrahydrotetracene-5,12-dione
SMILESCNc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@H](C(C)=O)CC3
InChIInChI=1S/C21H19NO5/c1-9(23)10-6-7-11-13(8-10)20(26)16-17(18(11)24)21(27)15-12(19(16)25)4-3-5-14(15)22-2/h3-5,10,22,24,26H,6-8H2,1-2H3/t10-/m0/s1
InChIKeyQOOCGPFCNIUXBD-JTQLQIEISA-N
XLogP2.61
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

8-acetyl-1,6,11-trihydroxy-7,8,9,10-tetrahydrotetracene-5,12-dione
CID 23349623
8-acetyl-6,11-dihydroxy-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione;methoxyethane
CID 145293696
(8S)-8-acetyl-11-hydroxy-6-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione
CID 142963306
8-acetyl-1,6,11-trihydroxy-7,8,9,10-tetrahydrotetracene-5,12-dione;methanol;methoxymethane;2-methylideneoxane
CID 177059935
N-(3-aminocyclobutyl)-5,12-dihydroxy-7-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-2-carboxamide
CID 171538508
acetylene;(8S)-6,11-dihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione
CID 142985248
(2S)-5,12-dihydroxy-7-methoxy-6,11-dioxo-N-(2-sulfanylethyl)-1,2,3,4-tetrahydrotetracene-2-carboxamide
CID 145041168
6,11-dihydroxy-1-methoxy-8-(piperazine-1-carbonyl)-7,8,9,10-tetrahydrotetracene-5,12-dione
CID 171538463
6,11-dihydroxy-8-(2-hydroxyethanimidoyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione
CID 144566328
11-amino-6-hydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione
CID 170275001
N-(2-amino-3,3,3-trifluoropropyl)-5,12-dihydroxy-7-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-2-carboxamide
CID 171538472
3-acetyl-5,12-dihydroxy-3,4-dihydro-1H-naphtho[2,3-g]isochromene-6,11-dione
CID 23356072

Frequently Asked Questions

What is the IUPAC name of (8S)-8-acetyl-6,11-dihydroxy-1-(methylamino)-7,8,9,10-tetrahydrotetracene-5,12-dione?
The IUPAC name of (8S)-8-acetyl-6,11-dihydroxy-1-(methylamino)-7,8,9,10-tetrahydrotetracene-5,12-dione (CID 138614697) is (8S)-8-acetyl-6,11-dihydroxy-1-(methylamino)-7,8,9,10-tetrahydrotetracene-5,12-dione.
What is the SMILES notation for (8S)-8-acetyl-6,11-dihydroxy-1-(methylamino)-7,8,9,10-tetrahydrotetracene-5,12-dione?
The canonical SMILES for (8S)-8-acetyl-6,11-dihydroxy-1-(methylamino)-7,8,9,10-tetrahydrotetracene-5,12-dione is CNc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@H](C(C)=O)CC3.
What is the InChIKey of (8S)-8-acetyl-6,11-dihydroxy-1-(methylamino)-7,8,9,10-tetrahydrotetracene-5,12-dione?
The InChIKey is QOOCGPFCNIUXBD-JTQLQIEISA-N. The full InChI is InChI=1S/C21H19NO5/c1-9(23)10-6-7-11-13(8-10)20(26)16-17(18(11)24)21(27)15-12(19(16)25)4-3-5-14(15)22-2/h3-5,10,22,24,26H,6-8H2,1-2H3/t10-/m0/s1.
What are the key properties of (8S)-8-acetyl-6,11-dihydroxy-1-(methylamino)-7,8,9,10-tetrahydrotetracene-5,12-dione?
(8S)-8-acetyl-6,11-dihydroxy-1-(methylamino)-7,8,9,10-tetrahydrotetracene-5,12-dione has a molecular weight of 365.39 g/mol, XLogP of 2.61, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-8-acetyl-6,11-dihydroxy-1-(methylamino)-7,8,9,10-tetrahydrotetracene-5,12-dione is sourced from PubChem (CID 138614697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).