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

C31H36O12 — CID 165025687

IUPAC(7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[(2R,4S,5S,6S)-5-hydroxy-4-(2-hydroxy-2-methylpropyl)-6-methyloxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
SMILESCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](CC(C)(C)O)[C@H](O)[C@H](C)O1
InChIInChI=1S/C31H36O12/c1-13-25(34)14(9-30(2,3)39)8-20(42-13)43-18-11-31(40,19(33)12-32)10-16-22(18)29(38)24-23(27(16)36)26(35)15-6-5-7-17(41-4)21(15)28(24)37/h5-7,13-14,18,20,25,32,34,36,38-40H,8-12H2,1-4H3/t13-,14+,18-,20-,25+,31-/m0/s1
InChIKeySFDABJDOJVNGTF-FVIOFJKCSA-N
MW600.62 g/mol
LogP1.45
Rot. Bonds7

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

(7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[(2R,4S,5S,6S)-5-hydroxy-4-(2-hydroxy-2-methylpropyl)-6-methyloxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione (PubChem CID 165025687) has the molecular formula C31H36O12 and a molecular weight of 600.62 g/mol. Its IUPAC name is (7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[(2R,4S,5S,6S)-5-hydroxy-4-(2-hydroxy-2-methylpropyl)-6-methyloxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione.

Molecular Properties

Compound Name(7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[(2R,4S,5S,6S)-5-hydroxy-4-(2-hydroxy-2-methylpropyl)-6-methyloxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
PubChem CID165025687
Molecular FormulaC31H36O12
Molecular Weight600.62 g/mol
Exact Mass600.22
IUPAC Name(7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[(2R,4S,5S,6S)-5-hydroxy-4-(2-hydroxy-2-methylpropyl)-6-methyloxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
SMILESCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](CC(C)(C)O)[C@H](O)[C@H](C)O1
InChIInChI=1S/C31H36O12/c1-13-25(34)14(9-30(2,3)39)8-20(42-13)43-18-11-31(40,19(33)12-32)10-16-22(18)29(38)24-23(27(16)36)26(35)15-6-5-7-17(41-4)21(15)28(24)37/h5-7,13-14,18,20,25,32,34,36,38-40H,8-12H2,1-4H3/t13-,14+,18-,20-,25+,31-/m0/s1
InChIKeySFDABJDOJVNGTF-FVIOFJKCSA-N
XLogP1.45
TPSA200.28 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500600.62
LogP ≤ 51.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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

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Related Compounds

(7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[(2R,4R,5S,6S)-5-hydroxy-6-methyl-4-(2-oxopropyl)oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 160770402
(7S,9S)-7-[(2S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 59360012
(7R,9R)-7-[(4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 121459604
(7S,9S)-7-[(2S,4R,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 3085300
(9S)-7-[(2R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 129010226
(7S,9S)-7-[(6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 146981399
(7S,9R)-7-[(2R,4R,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 92849511
(7S,9S)-7-[(2S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;methane
CID 158554486
(7S,9S)-7-[(2R,4R,5R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride
CID 123134690
(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;iron(3+)
CID 10257992
calcium;(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydride
CID 174642751
[(2S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]azanium chloride
CID 177485849

Frequently Asked Questions

What is the IUPAC name of (7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[(2R,4S,5S,6S)-5-hydroxy-4-(2-hydroxy-2-methylpropyl)-6-methyloxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?
The IUPAC name of (7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[(2R,4S,5S,6S)-5-hydroxy-4-(2-hydroxy-2-methylpropyl)-6-methyloxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione (CID 165025687) is (7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[(2R,4S,5S,6S)-5-hydroxy-4-(2-hydroxy-2-methylpropyl)-6-methyloxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione.
What is the SMILES notation for (7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[(2R,4S,5S,6S)-5-hydroxy-4-(2-hydroxy-2-methylpropyl)-6-methyloxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?
The canonical SMILES for (7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[(2R,4S,5S,6S)-5-hydroxy-4-(2-hydroxy-2-methylpropyl)-6-methyloxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](CC(C)(C)O)[C@H](O)[C@H](C)O1.
What is the InChIKey of (7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[(2R,4S,5S,6S)-5-hydroxy-4-(2-hydroxy-2-methylpropyl)-6-methyloxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?
The InChIKey is SFDABJDOJVNGTF-FVIOFJKCSA-N. The full InChI is InChI=1S/C31H36O12/c1-13-25(34)14(9-30(2,3)39)8-20(42-13)43-18-11-31(40,19(33)12-32)10-16-22(18)29(38)24-23(27(16)36)26(35)15-6-5-7-17(41-4)21(15)28(24)37/h5-7,13-14,18,20,25,32,34,36,38-40H,8-12H2,1-4H3/t13-,14+,18-,20-,25+,31-/m0/s1.
What are the key properties of (7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[(2R,4S,5S,6S)-5-hydroxy-4-(2-hydroxy-2-methylpropyl)-6-methyloxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione?
(7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[(2R,4S,5S,6S)-5-hydroxy-4-(2-hydroxy-2-methylpropyl)-6-methyloxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione has a molecular weight of 600.62 g/mol, XLogP of 1.45, 7 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[(2R,4S,5S,6S)-5-hydroxy-4-(2-hydroxy-2-methylpropyl)-6-methyloxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione is sourced from PubChem (CID 165025687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).