(7,21,22-trihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.02,12.05,10.010,12.016,24.018,22]pentacosan-14-yl) acetate

C32H50O7 — CID 163092638

IUPAC(7,21,22-trihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.02,12.05,10.010,12.016,24.018,22]pentacosan-14-yl) acetate
SMILESCC(=O)OC1CC23CC24CCC(O)C(C)(C)C4CCC3C2(C)CC3OC4(O)C(OC(C)(C)C4O)C(C)C3C12C
InChIInChI=1S/C32H50O7/c1-16-23-18(38-32(36)24(16)39-27(5,6)25(32)35)13-28(7)20-10-9-19-26(3,4)21(34)11-12-30(19)15-31(20,30)14-22(29(23,28)8)37-17(2)33/h16,18-25,34-36H,9-15H2,1-8H3
InChIKeyZZIPUOMOQNDCHG-UHFFFAOYSA-N
MW546.75 g/mol
LogP4.20
Rot. Bonds1

About (7,21,22-trihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.02,12.05,10.010,12.016,24.018,22]pentacosan-14-yl) acetate

(7,21,22-trihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.02,12.05,10.010,12.016,24.018,22]pentacosan-14-yl) acetate (PubChem CID 163092638) has the molecular formula C32H50O7 and a molecular weight of 546.75 g/mol. Its IUPAC name is (7,21,22-trihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.02,12.05,10.010,12.016,24.018,22]pentacosan-14-yl) acetate.

Molecular Properties

Compound Name(7,21,22-trihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.02,12.05,10.010,12.016,24.018,22]pentacosan-14-yl) acetate
PubChem CID163092638
Molecular FormulaC32H50O7
Molecular Weight546.75 g/mol
Exact Mass546.36
IUPAC Name(7,21,22-trihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.02,12.05,10.010,12.016,24.018,22]pentacosan-14-yl) acetate
SMILESCC(=O)OC1CC23CC24CCC(O)C(C)(C)C4CCC3C2(C)CC3OC4(O)C(OC(C)(C)C4O)C(C)C3C12C
InChIInChI=1S/C32H50O7/c1-16-23-18(38-32(36)24(16)39-27(5,6)25(32)35)13-28(7)20-10-9-19-26(3,4)21(34)11-12-30(19)15-31(20,30)14-22(29(23,28)8)37-17(2)33/h16,18-25,34-36H,9-15H2,1-8H3
InChIKeyZZIPUOMOQNDCHG-UHFFFAOYSA-N
XLogP4.20
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.75
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (7,21,22-trihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.02,12.05,10.010,12.016,24.018,22]pentacosan-14-yl) acetate with MolForge

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Related Compounds

[(1S,1'R,2S,3'R,4R,4'R,5S,5'R,6'R,10'S,12'S,13'S,16'R,18'S,21'R)-2,18'-dihydroxy-1,4',6',12',17',17'-hexamethylspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane]-3'-yl] acetate
CID 23640137
[(1R,1'R,3'R,4S,4'R,5R,5'R,6'R,10'S,12'S,13'R,16'R,18'S,21'R)-18'-hydroxy-1,4',6',12',17',17'-hexamethylspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane]-3'-yl] acetate
CID 162889710
2-[(21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.02,12.05,10.010,12.016,24.018,22]pentacosan-7-yl)oxy]oxane-3,4,5-triol
CID 73088411
3-[(2S,3R,4S,5R)-2-[[(1S,2S,5R,7S,10R,12S,15R,16R,17S,18R,21R,22R,24S)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.02,12.05,10.010,12.016,24.018,22]pentacosan-7-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-3-oxopropanoic acid
CID 100985045
[(1S,5S,7S,10R,12S,14R,15R,16R,17R,18R,21R,22R,24S)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-7-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-19,23-dioxaheptacyclo[13.10.0.02,12.05,10.010,12.016,24.018,22]pentacos-2-en-14-yl] acetate
CID 162976029
[(2S,3'R,4'R,5'R,6'R,10'R,12'S,18'S,21'R)-2-hydroxy-1,4',6',12',17',17'-hexamethyl-18'-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane]-3'-yl] acetate
CID 91228844
[(1S,1'R,2S,3'R,4R,4'R,5S,5'R,6'R,10'S,12'S,13'S,16'R,18'S,21'R)-2-hydroxy-1,4',6',12',17',17'-hexamethyl-18'-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane]-3'-yl] acetate
CID 53325243
[(2S,3'R,5R,5'R,6'R,10'R,13'S,16'R,18'R)-2-hydroxy-1,4',6',12',17',17'-hexamethyl-18'-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane]-3'-yl] acetate
CID 134159365
[(1'R,3'R,4'R,12'S,13'S,16'R,18'S,21'R)-1,4',6',12',17',17'-hexamethyl-18'-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane]-3'-yl] acetate
CID 25200305
[(1S,1'R,2S,3'R,4R,4'R,5R,5'R,6'R,10'S,12'S,13'S,18'S,21'R)-18'-[(2S,3R,4S,5R)-3-acetyloxy-4,5-dihydroxyoxan-2-yl]oxy-2-hydroxy-1,4',6',12',17',17'-hexamethylspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane]-3'-yl] acetate
CID 10908716
(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R)-2-[[(1S,2S,5S,7S,10R,12S,15R,16R,17S,18R,21R,22R,24S)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.02,12.05,10.010,12.016,24.018,22]pentacosan-7-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162854726
[(1S,4R,5R,6R,8R,10S,11R,12S,13R,16R,18S,21R)-8-[(2S)-3,3-dimethyloxiran-2-yl]-10,11,18-trihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl] acetate
CID 163010825

Frequently Asked Questions

What is the IUPAC name of (7,21,22-trihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.02,12.05,10.010,12.016,24.018,22]pentacosan-14-yl) acetate?
The IUPAC name of (7,21,22-trihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.02,12.05,10.010,12.016,24.018,22]pentacosan-14-yl) acetate (CID 163092638) is (7,21,22-trihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.02,12.05,10.010,12.016,24.018,22]pentacosan-14-yl) acetate.
What is the SMILES notation for (7,21,22-trihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.02,12.05,10.010,12.016,24.018,22]pentacosan-14-yl) acetate?
The canonical SMILES for (7,21,22-trihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.02,12.05,10.010,12.016,24.018,22]pentacosan-14-yl) acetate is CC(=O)OC1CC23CC24CCC(O)C(C)(C)C4CCC3C2(C)CC3OC4(O)C(OC(C)(C)C4O)C(C)C3C12C.
What is the InChIKey of (7,21,22-trihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.02,12.05,10.010,12.016,24.018,22]pentacosan-14-yl) acetate?
The InChIKey is ZZIPUOMOQNDCHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H50O7/c1-16-23-18(38-32(36)24(16)39-27(5,6)25(32)35)13-28(7)20-10-9-19-26(3,4)21(34)11-12-30(19)15-31(20,30)14-22(29(23,28)8)37-17(2)33/h16,18-25,34-36H,9-15H2,1-8H3.
What are the key properties of (7,21,22-trihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.02,12.05,10.010,12.016,24.018,22]pentacosan-14-yl) acetate?
(7,21,22-trihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.02,12.05,10.010,12.016,24.018,22]pentacosan-14-yl) acetate has a molecular weight of 546.75 g/mol, XLogP of 4.20, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7,21,22-trihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.02,12.05,10.010,12.016,24.018,22]pentacosan-14-yl) acetate is sourced from PubChem (CID 163092638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).