(7S,9S)-9-ethynyl-6,11-dihydroxy-9-(2-hydroxyacetyl)-4-methoxy-7-methyl-8,10-dihydro-7H-tetracene-5,12-dione

C24H20O7 — CID 143845208

IUPAC(7S,9S)-9-ethynyl-6,11-dihydroxy-9-(2-hydroxyacetyl)-4-methoxy-7-methyl-8,10-dihydro-7H-tetracene-5,12-dione
SMILESC#C[C@@]1(C(=O)CO)Cc2c(O)c3c(c(O)c2[C@@H](C)C1)C(=O)c1c(OC)cccc1C3=O
InChIInChI=1S/C24H20O7/c1-4-24(15(26)10-25)8-11(2)16-13(9-24)21(28)18-19(22(16)29)23(30)17-12(20(18)27)6-5-7-14(17)31-3/h1,5-7,11,25,28-29H,8-10H2,2-3H3/t11-,24-/m0/s1
InChIKeyJBIKEOCZBWVGDF-BUBHHJDNSA-N
MW420.42 g/mol
LogP2.11
Rot. Bonds3

About (7S,9S)-9-ethynyl-6,11-dihydroxy-9-(2-hydroxyacetyl)-4-methoxy-7-methyl-8,10-dihydro-7H-tetracene-5,12-dione

(7S,9S)-9-ethynyl-6,11-dihydroxy-9-(2-hydroxyacetyl)-4-methoxy-7-methyl-8,10-dihydro-7H-tetracene-5,12-dione (PubChem CID 143845208) has the molecular formula C24H20O7 and a molecular weight of 420.42 g/mol. Its IUPAC name is (7S,9S)-9-ethynyl-6,11-dihydroxy-9-(2-hydroxyacetyl)-4-methoxy-7-methyl-8,10-dihydro-7H-tetracene-5,12-dione.

Molecular Properties

Compound Name(7S,9S)-9-ethynyl-6,11-dihydroxy-9-(2-hydroxyacetyl)-4-methoxy-7-methyl-8,10-dihydro-7H-tetracene-5,12-dione
PubChem CID143845208
Molecular FormulaC24H20O7
Molecular Weight420.42 g/mol
Exact Mass420.12
IUPAC Name(7S,9S)-9-ethynyl-6,11-dihydroxy-9-(2-hydroxyacetyl)-4-methoxy-7-methyl-8,10-dihydro-7H-tetracene-5,12-dione
SMILESC#C[C@@]1(C(=O)CO)Cc2c(O)c3c(c(O)c2[C@@H](C)C1)C(=O)c1c(OC)cccc1C3=O
InChIInChI=1S/C24H20O7/c1-4-24(15(26)10-25)8-11(2)16-13(9-24)21(28)18-19(22(16)29)23(30)17-12(20(18)27)6-5-7-14(17)31-3/h1,5-7,11,25,28-29H,8-10H2,2-3H3/t11-,24-/m0/s1
InChIKeyJBIKEOCZBWVGDF-BUBHHJDNSA-N
XLogP2.11
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.42
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(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
(7R,9R)-7-cyclohexyloxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 90464112
(7R,9R)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[(1R,3S,4R)-4-hydroxy-3-methylcyclohexyl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 70372615
(9S)-6,7,9,11-tetrahydroxy-4-methoxy-9-methyl-8,10-dihydro-7H-tetracene-5,12-dione
CID 142369617
6,11-dihydroxy-9-(2-hydroxyacetyl)-4-methoxy-9-methyl-8,10-dihydro-7H-tetracene-5,12-dione
CID 123421599
(9S)-7-[(1R,3R,4S)-3-amino-4-hydroxy-5-methylcyclohexyl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 58729840
(8R)-6,10,11-trihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione
CID 139363909
9-acetyl-6,7,9,11-tetrahydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;molecular iodine
CID 157425518
7-(4-amino-5-hydroxy-6-methyloxan-2-yl)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 20605149
(7S,9S)-7-[(2R,4S,6R)-4-amino-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride
CID 90474350
7-(4-amino-6-methyloxan-2-yl)oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride
CID 74219774
acetylene;(8S)-6,11-dihydroxy-8-(2-hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione
CID 142985248

Frequently Asked Questions

What is the IUPAC name of (7S,9S)-9-ethynyl-6,11-dihydroxy-9-(2-hydroxyacetyl)-4-methoxy-7-methyl-8,10-dihydro-7H-tetracene-5,12-dione?
The IUPAC name of (7S,9S)-9-ethynyl-6,11-dihydroxy-9-(2-hydroxyacetyl)-4-methoxy-7-methyl-8,10-dihydro-7H-tetracene-5,12-dione (CID 143845208) is (7S,9S)-9-ethynyl-6,11-dihydroxy-9-(2-hydroxyacetyl)-4-methoxy-7-methyl-8,10-dihydro-7H-tetracene-5,12-dione.
What is the SMILES notation for (7S,9S)-9-ethynyl-6,11-dihydroxy-9-(2-hydroxyacetyl)-4-methoxy-7-methyl-8,10-dihydro-7H-tetracene-5,12-dione?
The canonical SMILES for (7S,9S)-9-ethynyl-6,11-dihydroxy-9-(2-hydroxyacetyl)-4-methoxy-7-methyl-8,10-dihydro-7H-tetracene-5,12-dione is C#C[C@@]1(C(=O)CO)Cc2c(O)c3c(c(O)c2[C@@H](C)C1)C(=O)c1c(OC)cccc1C3=O.
What is the InChIKey of (7S,9S)-9-ethynyl-6,11-dihydroxy-9-(2-hydroxyacetyl)-4-methoxy-7-methyl-8,10-dihydro-7H-tetracene-5,12-dione?
The InChIKey is JBIKEOCZBWVGDF-BUBHHJDNSA-N. The full InChI is InChI=1S/C24H20O7/c1-4-24(15(26)10-25)8-11(2)16-13(9-24)21(28)18-19(22(16)29)23(30)17-12(20(18)27)6-5-7-14(17)31-3/h1,5-7,11,25,28-29H,8-10H2,2-3H3/t11-,24-/m0/s1.
What are the key properties of (7S,9S)-9-ethynyl-6,11-dihydroxy-9-(2-hydroxyacetyl)-4-methoxy-7-methyl-8,10-dihydro-7H-tetracene-5,12-dione?
(7S,9S)-9-ethynyl-6,11-dihydroxy-9-(2-hydroxyacetyl)-4-methoxy-7-methyl-8,10-dihydro-7H-tetracene-5,12-dione has a molecular weight of 420.42 g/mol, XLogP of 2.11, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,9S)-9-ethynyl-6,11-dihydroxy-9-(2-hydroxyacetyl)-4-methoxy-7-methyl-8,10-dihydro-7H-tetracene-5,12-dione is sourced from PubChem (CID 143845208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).