(7S,9R)-9-acetyl-6,9,11-trihydroxy-4-methoxy-7-[[(2R,6S)-6-methyloxan-2-yl]methyl]-8,10-dihydro-7H-tetracene-5,12-dione

C28H30O8 — CID 147260872

IUPAC(7S,9R)-9-acetyl-6,9,11-trihydroxy-4-methoxy-7-[[(2R,6S)-6-methyloxan-2-yl]methyl]-8,10-dihydro-7H-tetracene-5,12-dione
SMILESCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3C[C@H]1CCC[C@H](C)O1
InChIInChI=1S/C28H30O8/c1-13-6-4-7-16(36-13)10-15-11-28(34,14(2)29)12-18-20(15)26(32)23-22(25(18)31)24(30)17-8-5-9-19(35-3)21(17)27(23)33/h5,8-9,13,15-16,31-32,34H,4,6-7,10-12H2,1-3H3/t13-,15-,16+,28+/m0/s1
InChIKeyCONIJNYWQCLMKS-MKHDBLRASA-N
MW494.54 g/mol
LogP3.58
Rot. Bonds4

About (7S,9R)-9-acetyl-6,9,11-trihydroxy-4-methoxy-7-[[(2R,6S)-6-methyloxan-2-yl]methyl]-8,10-dihydro-7H-tetracene-5,12-dione

(7S,9R)-9-acetyl-6,9,11-trihydroxy-4-methoxy-7-[[(2R,6S)-6-methyloxan-2-yl]methyl]-8,10-dihydro-7H-tetracene-5,12-dione (PubChem CID 147260872) has the molecular formula C28H30O8 and a molecular weight of 494.54 g/mol. Its IUPAC name is (7S,9R)-9-acetyl-6,9,11-trihydroxy-4-methoxy-7-[[(2R,6S)-6-methyloxan-2-yl]methyl]-8,10-dihydro-7H-tetracene-5,12-dione.

Molecular Properties

Compound Name(7S,9R)-9-acetyl-6,9,11-trihydroxy-4-methoxy-7-[[(2R,6S)-6-methyloxan-2-yl]methyl]-8,10-dihydro-7H-tetracene-5,12-dione
PubChem CID147260872
Molecular FormulaC28H30O8
Molecular Weight494.54 g/mol
Exact Mass494.19
IUPAC Name(7S,9R)-9-acetyl-6,9,11-trihydroxy-4-methoxy-7-[[(2R,6S)-6-methyloxan-2-yl]methyl]-8,10-dihydro-7H-tetracene-5,12-dione
SMILESCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3C[C@H]1CCC[C@H](C)O1
InChIInChI=1S/C28H30O8/c1-13-6-4-7-16(36-13)10-15-11-28(34,14(2)29)12-18-20(15)26(32)23-22(25(18)31)24(30)17-8-5-9-19(35-3)21(17)27(23)33/h5,8-9,13,15-16,31-32,34H,4,6-7,10-12H2,1-3H3/t13-,15-,16+,28+/m0/s1
InChIKeyCONIJNYWQCLMKS-MKHDBLRASA-N
XLogP3.58
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.54
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (7S,9R)-9-acetyl-6,9,11-trihydroxy-4-methoxy-7-[[(2R,6S)-6-methyloxan-2-yl]methyl]-8,10-dihydro-7H-tetracene-5,12-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(7R,9S)-9-acetyl-6,11-dihydroxy-4-methoxy-9-methyl-7-[[(2R)-oxan-2-yl]methyl]-8,10-dihydro-7H-tetracene-5,12-dione
CID 130253694
(7S,9S)-6,9,11-trihydroxy-4-methoxy-7-[(2S,6S)-6-methyloxan-2-yl]oxy-9-(2-sulfanylacetyl)-8,10-dihydro-7H-tetracene-5,12-dione
CID 89160514
9-acetyl-6,7,9,11-tetrahydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;molecular iodine
CID 157425518
(9R)-9-acetyl-6,9,11-trihydroxy-4-methoxy-7-methyl-8,10-dihydro-7H-tetracene-5,12-dione;(9R)-6,9,11-trihydroxy-4-methoxy-7,9-dimethyl-8,10-dihydro-7H-tetracene-5,12-dione
CID 160980319
dipotassium;(7S,9S)-9-acetyl-6,7,9,11-tetrahydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;carbonate
CID 70637043
(9S)-9-acetyl-6,9,11-trihydroxy-4-methoxy-7-[(2S)-oxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 118584244
(7S,9S)-9-acetyl-7-[(2S,4S,5S,6S)-4-amino-5,6-dimethyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 59835410
(9S)-9-acetyl-7-[(2S,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrate;hydrochloride
CID 138678635
(7S,9S)-9-acetyl-7-[(3R,4R,5R,6S)-4-amino-5-hydroxy-6-methyloxan-3-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 98077723
(7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 87815462
(7S,9S)-9-acetyl-7-[(4R,5R,6S)-4-amino-6-(fluoromethyl)-5-hydroxyoxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 10187360
(7S,9S)-9-acetyl-7-[(2R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride
CID 134694623

Frequently Asked Questions

What is the IUPAC name of (7S,9R)-9-acetyl-6,9,11-trihydroxy-4-methoxy-7-[[(2R,6S)-6-methyloxan-2-yl]methyl]-8,10-dihydro-7H-tetracene-5,12-dione?
The IUPAC name of (7S,9R)-9-acetyl-6,9,11-trihydroxy-4-methoxy-7-[[(2R,6S)-6-methyloxan-2-yl]methyl]-8,10-dihydro-7H-tetracene-5,12-dione (CID 147260872) is (7S,9R)-9-acetyl-6,9,11-trihydroxy-4-methoxy-7-[[(2R,6S)-6-methyloxan-2-yl]methyl]-8,10-dihydro-7H-tetracene-5,12-dione.
What is the SMILES notation for (7S,9R)-9-acetyl-6,9,11-trihydroxy-4-methoxy-7-[[(2R,6S)-6-methyloxan-2-yl]methyl]-8,10-dihydro-7H-tetracene-5,12-dione?
The canonical SMILES for (7S,9R)-9-acetyl-6,9,11-trihydroxy-4-methoxy-7-[[(2R,6S)-6-methyloxan-2-yl]methyl]-8,10-dihydro-7H-tetracene-5,12-dione is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3C[C@H]1CCC[C@H](C)O1.
What is the InChIKey of (7S,9R)-9-acetyl-6,9,11-trihydroxy-4-methoxy-7-[[(2R,6S)-6-methyloxan-2-yl]methyl]-8,10-dihydro-7H-tetracene-5,12-dione?
The InChIKey is CONIJNYWQCLMKS-MKHDBLRASA-N. The full InChI is InChI=1S/C28H30O8/c1-13-6-4-7-16(36-13)10-15-11-28(34,14(2)29)12-18-20(15)26(32)23-22(25(18)31)24(30)17-8-5-9-19(35-3)21(17)27(23)33/h5,8-9,13,15-16,31-32,34H,4,6-7,10-12H2,1-3H3/t13-,15-,16+,28+/m0/s1.
What are the key properties of (7S,9R)-9-acetyl-6,9,11-trihydroxy-4-methoxy-7-[[(2R,6S)-6-methyloxan-2-yl]methyl]-8,10-dihydro-7H-tetracene-5,12-dione?
(7S,9R)-9-acetyl-6,9,11-trihydroxy-4-methoxy-7-[[(2R,6S)-6-methyloxan-2-yl]methyl]-8,10-dihydro-7H-tetracene-5,12-dione has a molecular weight of 494.54 g/mol, XLogP of 3.58, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,9R)-9-acetyl-6,9,11-trihydroxy-4-methoxy-7-[[(2R,6S)-6-methyloxan-2-yl]methyl]-8,10-dihydro-7H-tetracene-5,12-dione is sourced from PubChem (CID 147260872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).