(3,7,17-trihydroxy-9,15-dimethyl-13,19-dioxo-20-oxahexacyclo[10.9.1.11,14.02,11.05,10.018,23]tricosa-2,4,6,8,10,14(23),15,17-octaen-22-yl) acetate

C26H20O8 — CID 163149065

IUPAC(3,7,17-trihydroxy-9,15-dimethyl-13,19-dioxo-20-oxahexacyclo[10.9.1.11,14.02,11.05,10.018,23]tricosa-2,4,6,8,10,14(23),15,17-octaen-22-yl) acetate
SMILESCC(=O)OC1C2C(=O)c3c(C)cc(O)c4c3C1(COC4=O)c1c(O)cc3cc(O)cc(C)c3c12
InChIInChI=1S/C26H20O8/c1-9-4-13(28)6-12-7-15(30)21-19(16(9)12)20-23(31)17-10(2)5-14(29)18-22(17)26(21,8-33-25(18)32)24(20)34-11(3)27/h4-7,20,24,28-30H,8H2,1-3H3
InChIKeyMRESOSHWSCSTLC-UHFFFAOYSA-N
MW460.44 g/mol
LogP3.26
Rot. Bonds1

About (3,7,17-trihydroxy-9,15-dimethyl-13,19-dioxo-20-oxahexacyclo[10.9.1.11,14.02,11.05,10.018,23]tricosa-2,4,6,8,10,14(23),15,17-octaen-22-yl) acetate

(3,7,17-trihydroxy-9,15-dimethyl-13,19-dioxo-20-oxahexacyclo[10.9.1.11,14.02,11.05,10.018,23]tricosa-2,4,6,8,10,14(23),15,17-octaen-22-yl) acetate (PubChem CID 163149065) has the molecular formula C26H20O8 and a molecular weight of 460.44 g/mol. Its IUPAC name is (3,7,17-trihydroxy-9,15-dimethyl-13,19-dioxo-20-oxahexacyclo[10.9.1.11,14.02,11.05,10.018,23]tricosa-2,4,6,8,10,14(23),15,17-octaen-22-yl) acetate.

Molecular Properties

Compound Name(3,7,17-trihydroxy-9,15-dimethyl-13,19-dioxo-20-oxahexacyclo[10.9.1.11,14.02,11.05,10.018,23]tricosa-2,4,6,8,10,14(23),15,17-octaen-22-yl) acetate
PubChem CID163149065
Molecular FormulaC26H20O8
Molecular Weight460.44 g/mol
Exact Mass460.12
IUPAC Name(3,7,17-trihydroxy-9,15-dimethyl-13,19-dioxo-20-oxahexacyclo[10.9.1.11,14.02,11.05,10.018,23]tricosa-2,4,6,8,10,14(23),15,17-octaen-22-yl) acetate
SMILESCC(=O)OC1C2C(=O)c3c(C)cc(O)c4c3C1(COC4=O)c1c(O)cc3cc(O)cc(C)c3c12
InChIInChI=1S/C26H20O8/c1-9-4-13(28)6-12-7-15(30)21-19(16(9)12)20-23(31)17-10(2)5-14(29)18-22(17)26(21,8-33-25(18)32)24(20)34-11(3)27/h4-7,20,24,28-30H,8H2,1-3H3
InChIKeyMRESOSHWSCSTLC-UHFFFAOYSA-N
XLogP3.26
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.44
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (3,7,17-trihydroxy-9,15-dimethyl-13,19-dioxo-20-oxahexacyclo[10.9.1.11,14.02,11.05,10.018,23]tricosa-2,4,6,8,10,14(23),15,17-octaen-22-yl) acetate with MolForge

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Related Compounds

[7,19-dihydroxy-6-(2-hydroxyethyl)-11,17-dimethyl-3,9,15,21-tetraoxo-22-oxa-6-azaheptacyclo[12.9.1.11,16.14,8.02,13.012,26.020,25]hexacosa-2(13),4,7,10,12(26),16(25),17,19-octaen-24-yl] acetate
CID 139587409
(4,9,19-trihydroxy-11,17-dimethyl-3,7,15,21-tetraoxo-6,22-dioxaheptacyclo[12.9.1.11,16.14,8.02,13.012,26.020,25]hexacosa-2(13),8,10,12(26),16(25),17,19-heptaen-24-yl) acetate
CID 163064262
7,19,24-trihydroxy-11,17-dimethyl-6,22-dioxaheptacyclo[12.9.1.11,16.14,8.02,13.012,26.020,25]hexacosa-2(13),4,7,10,12(26),16(25),17,19-octaene-3,9,15,21-tetrone
CID 162901323
3,9,19,24-tetrahydroxy-5-methoxy-17-methyl-6,22-dioxaheptacyclo[12.9.1.11,16.14,8.02,13.012,26.020,25]hexacosa-2(13),3,8,10,12(26),16(25),17,19-octaene-7,15,21-trione
CID 163175220
(14R,24R)-4,9,19,24-tetrahydroxy-11,17-dimethyl-6,22-dioxaheptacyclo[12.9.1.11,16.14,8.02,13.012,26.020,25]hexacosa-2(13),8,10,12(26),16(25),17,19-heptaene-3,7,15,21-tetrone
CID 156583170
bis([(1S,2S,13R,14R,24R)-9,19-dihydroxy-13-methoxy-11,17-dimethyl-3,7,15,21-tetraoxo-6,22-dioxaheptacyclo[12.9.1.11,16.14,8.02,13.012,26.020,25]hexacosa-4,8,10,12(26),16(25),17,19-heptaen-24-yl] acetate);ethyl acetate
CID 139054195
(1S,2R,13R,14R,24S)-24-acetyl-10,19-dihydroxy-13-methoxy-11,17-dimethyl-22-oxa-6-azaheptacyclo[12.9.1.11,16.14,8.02,13.012,26.020,25]hexacosa-4,8,10,12(26),16(25),17,19-heptaene-3,7,15,21-tetrone
CID 132526638
methyl (2S)-6,10,12-trihydroxy-8-methyl-4-oxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2-carboxylate
CID 156581331
(12R)-2,4,6,9-tetrahydroxy-7-methyl-12-[(5R)-1,3,8,11-tetrahydroxy-10-methyl-12-oxo-5H-tetracen-5-yl]-12H-tetracen-5-one
CID 166634380
[(4S,5R,7R,8R)-4,5,7,8-tetraacetyloxy-1-oxaspiro[2.5]octan-6-yl] acetate
CID 92537479
(16,18-dihydroxy-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-8-yl) acetate
CID 143282496
(8-hydroxy-4,5-dimethyl-1-oxo-6-prop-1-en-2-yl-3,4-dihydro-2H-naphthalen-2-yl) acetate
CID 162960172

Frequently Asked Questions

What is the IUPAC name of (3,7,17-trihydroxy-9,15-dimethyl-13,19-dioxo-20-oxahexacyclo[10.9.1.11,14.02,11.05,10.018,23]tricosa-2,4,6,8,10,14(23),15,17-octaen-22-yl) acetate?
The IUPAC name of (3,7,17-trihydroxy-9,15-dimethyl-13,19-dioxo-20-oxahexacyclo[10.9.1.11,14.02,11.05,10.018,23]tricosa-2,4,6,8,10,14(23),15,17-octaen-22-yl) acetate (CID 163149065) is (3,7,17-trihydroxy-9,15-dimethyl-13,19-dioxo-20-oxahexacyclo[10.9.1.11,14.02,11.05,10.018,23]tricosa-2,4,6,8,10,14(23),15,17-octaen-22-yl) acetate.
What is the SMILES notation for (3,7,17-trihydroxy-9,15-dimethyl-13,19-dioxo-20-oxahexacyclo[10.9.1.11,14.02,11.05,10.018,23]tricosa-2,4,6,8,10,14(23),15,17-octaen-22-yl) acetate?
The canonical SMILES for (3,7,17-trihydroxy-9,15-dimethyl-13,19-dioxo-20-oxahexacyclo[10.9.1.11,14.02,11.05,10.018,23]tricosa-2,4,6,8,10,14(23),15,17-octaen-22-yl) acetate is CC(=O)OC1C2C(=O)c3c(C)cc(O)c4c3C1(COC4=O)c1c(O)cc3cc(O)cc(C)c3c12.
What is the InChIKey of (3,7,17-trihydroxy-9,15-dimethyl-13,19-dioxo-20-oxahexacyclo[10.9.1.11,14.02,11.05,10.018,23]tricosa-2,4,6,8,10,14(23),15,17-octaen-22-yl) acetate?
The InChIKey is MRESOSHWSCSTLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20O8/c1-9-4-13(28)6-12-7-15(30)21-19(16(9)12)20-23(31)17-10(2)5-14(29)18-22(17)26(21,8-33-25(18)32)24(20)34-11(3)27/h4-7,20,24,28-30H,8H2,1-3H3.
What are the key properties of (3,7,17-trihydroxy-9,15-dimethyl-13,19-dioxo-20-oxahexacyclo[10.9.1.11,14.02,11.05,10.018,23]tricosa-2,4,6,8,10,14(23),15,17-octaen-22-yl) acetate?
(3,7,17-trihydroxy-9,15-dimethyl-13,19-dioxo-20-oxahexacyclo[10.9.1.11,14.02,11.05,10.018,23]tricosa-2,4,6,8,10,14(23),15,17-octaen-22-yl) acetate has a molecular weight of 460.44 g/mol, XLogP of 3.26, 1 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3,7,17-trihydroxy-9,15-dimethyl-13,19-dioxo-20-oxahexacyclo[10.9.1.11,14.02,11.05,10.018,23]tricosa-2,4,6,8,10,14(23),15,17-octaen-22-yl) acetate is sourced from PubChem (CID 163149065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).