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

C26H26O9 — CID 118584244

IUPAC(9S)-9-acetyl-6,9,11-trihydroxy-4-methoxy-7-[(2S)-oxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione
SMILESCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)CC3O[C@H]1CCCCO1
InChIInChI=1S/C26H26O9/c1-12(27)26(32)10-14-19(16(11-26)35-17-8-3-4-9-34-17)25(31)21-20(23(14)29)22(28)13-6-5-7-15(33-2)18(13)24(21)30/h5-7,16-17,29,31-32H,3-4,8-11H2,1-2H3/t16?,17-,26-/m0/s1
InChIKeyKXQHLSHXOBDVOL-AVFFZSMJSA-N
MW482.49 g/mol
LogP2.73
Rot. Bonds4

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

(9S)-9-acetyl-6,9,11-trihydroxy-4-methoxy-7-[(2S)-oxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione (PubChem CID 118584244) has the molecular formula C26H26O9 and a molecular weight of 482.49 g/mol. Its IUPAC name is (9S)-9-acetyl-6,9,11-trihydroxy-4-methoxy-7-[(2S)-oxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione.

Molecular Properties

Compound Name(9S)-9-acetyl-6,9,11-trihydroxy-4-methoxy-7-[(2S)-oxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione
PubChem CID118584244
Molecular FormulaC26H26O9
Molecular Weight482.49 g/mol
Exact Mass482.16
IUPAC Name(9S)-9-acetyl-6,9,11-trihydroxy-4-methoxy-7-[(2S)-oxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione
SMILESCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)CC3O[C@H]1CCCCO1
InChIInChI=1S/C26H26O9/c1-12(27)26(32)10-14-19(16(11-26)35-17-8-3-4-9-34-17)25(31)21-20(23(14)29)22(28)13-6-5-7-15(33-2)18(13)24(21)30/h5-7,16-17,29,31-32H,3-4,8-11H2,1-2H3/t16?,17-,26-/m0/s1
InChIKeyKXQHLSHXOBDVOL-AVFFZSMJSA-N
XLogP2.73
TPSA139.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.49
LogP ≤ 52.73
H-Bond Donors ≤ 53
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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Related Compounds

(7S,9S)-7-[(2S,4S,5S,6S)-4-amino-6-methyl-5-[(2R)-oxan-2-yl]oxyoxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 13002184
(7R,9S)-7-[4-amino-6-methyl-5-(oxan-2-yloxy)oxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride
CID 90662360
(7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-7-[(2R,4S,5S,6S)-6-methyl-4-(methylamino)-5-[(2R)-oxan-2-yl]oxyoxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 59835340
(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
9-acetyl-6,9,11-trihydroxy-7-[5-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 14674830
(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)-9-acetyl-6,9,11-trihydroxy-7-[5-hydroxy-4-(2-methoxymorpholin-4-yl)-6-methyloxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 166149921
(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-9-[2-(oxan-2-yloxy)acetyl]-8,10-dihydro-7H-tetracene-5,12-dione
CID 13002173
(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)-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
[(2S,3S,4S,6R)-6-[[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-trimethylazanium
CID 11757735
(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 (9S)-9-acetyl-6,9,11-trihydroxy-4-methoxy-7-[(2S)-oxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione?
The IUPAC name of (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) is (9S)-9-acetyl-6,9,11-trihydroxy-4-methoxy-7-[(2S)-oxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione.
What is the SMILES notation for (9S)-9-acetyl-6,9,11-trihydroxy-4-methoxy-7-[(2S)-oxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione?
The canonical SMILES for (9S)-9-acetyl-6,9,11-trihydroxy-4-methoxy-7-[(2S)-oxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)CC3O[C@H]1CCCCO1.
What is the InChIKey of (9S)-9-acetyl-6,9,11-trihydroxy-4-methoxy-7-[(2S)-oxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione?
The InChIKey is KXQHLSHXOBDVOL-AVFFZSMJSA-N. The full InChI is InChI=1S/C26H26O9/c1-12(27)26(32)10-14-19(16(11-26)35-17-8-3-4-9-34-17)25(31)21-20(23(14)29)22(28)13-6-5-7-15(33-2)18(13)24(21)30/h5-7,16-17,29,31-32H,3-4,8-11H2,1-2H3/t16?,17-,26-/m0/s1.
What are the key properties of (9S)-9-acetyl-6,9,11-trihydroxy-4-methoxy-7-[(2S)-oxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione?
(9S)-9-acetyl-6,9,11-trihydroxy-4-methoxy-7-[(2S)-oxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione has a molecular weight of 482.49 g/mol, XLogP of 2.73, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-9-acetyl-6,9,11-trihydroxy-4-methoxy-7-[(2S)-oxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione is sourced from PubChem (CID 118584244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).