(12,20-diacetyloxy-3,5,8,11,13,16,19,21,24-nonamethyl-2,10,18-trioxo-1,9,17-trioxacyclotetracos-4-yl) acetate

C36H60O12 — CID 10818360

IUPAC(12,20-diacetyloxy-3,5,8,11,13,16,19,21,24-nonamethyl-2,10,18-trioxo-1,9,17-trioxacyclotetracos-4-yl) acetate
SMILESCC(=O)OC1C(C)CCC(C)OC(=O)C(C)C(OC(C)=O)C(C)CCC(C)OC(=O)C(C)C(OC(C)=O)C(C)CCC(C)OC(=O)C1C
InChIInChI=1S/C36H60O12/c1-19-13-16-22(4)43-35(41)26(8)32(47-29(11)38)21(3)15-18-24(6)45-36(42)27(9)33(48-30(12)39)20(2)14-17-23(5)44-34(40)25(7)31(19)46-28(10)37/h19-27,31-33H,13-18H2,1-12H3
InChIKeyIJHPUSZYBISZPC-UHFFFAOYSA-N
MW684.86 g/mol
LogP5.75
Rot. Bonds3

About (12,20-diacetyloxy-3,5,8,11,13,16,19,21,24-nonamethyl-2,10,18-trioxo-1,9,17-trioxacyclotetracos-4-yl) acetate

(12,20-diacetyloxy-3,5,8,11,13,16,19,21,24-nonamethyl-2,10,18-trioxo-1,9,17-trioxacyclotetracos-4-yl) acetate (PubChem CID 10818360) has the molecular formula C36H60O12 and a molecular weight of 684.86 g/mol. Its IUPAC name is (12,20-diacetyloxy-3,5,8,11,13,16,19,21,24-nonamethyl-2,10,18-trioxo-1,9,17-trioxacyclotetracos-4-yl) acetate.

Molecular Properties

Compound Name(12,20-diacetyloxy-3,5,8,11,13,16,19,21,24-nonamethyl-2,10,18-trioxo-1,9,17-trioxacyclotetracos-4-yl) acetate
PubChem CID10818360
Molecular FormulaC36H60O12
Molecular Weight684.86 g/mol
Exact Mass684.41
IUPAC Name(12,20-diacetyloxy-3,5,8,11,13,16,19,21,24-nonamethyl-2,10,18-trioxo-1,9,17-trioxacyclotetracos-4-yl) acetate
SMILESCC(=O)OC1C(C)CCC(C)OC(=O)C(C)C(OC(C)=O)C(C)CCC(C)OC(=O)C(C)C(OC(C)=O)C(C)CCC(C)OC(=O)C1C
InChIInChI=1S/C36H60O12/c1-19-13-16-22(4)43-35(41)26(8)32(47-29(11)38)21(3)15-18-24(6)45-36(42)27(9)33(48-30(12)39)20(2)14-17-23(5)44-34(40)25(7)31(19)46-28(10)37/h19-27,31-33H,13-18H2,1-12H3
InChIKeyIJHPUSZYBISZPC-UHFFFAOYSA-N
XLogP5.75
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500684.86
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze (12,20-diacetyloxy-3,5,8,11,13,16,19,21,24-nonamethyl-2,10,18-trioxo-1,9,17-trioxacyclotetracos-4-yl) acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,4R,5S,8R,11R,12R,13S,16R,19R,20R,21S,24R)-4,12,20-trihydroxy-3,5,8,11,13,16,19,21,24-nonamethyl-1,9,17-trioxacyclotetracosane-2,10,18-trione
CID 139065675
[(1S,2S,5S,6R)-6-methyl-2-bicyclo[3.3.1]nonanyl] acetate
CID 3086252
(9-hydroxy-2-methyl-10-oxooxecan-4-yl) acetate
CID 139610374
(2,4-dimethyloxan-3-yl) acetate
CID 77431814
(3R,4S,14S)-4-hydroxy-3,14-dimethyl-oxacyclotetradecan-2-one
CID 10467617
[(4aS,7R,7aS)-7-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-1-yl] acetate
CID 117070388
(2-acetyloxy-4-fluoro-5-oxooxolan-3-yl) acetate
CID 123880527
[(3S,6aR,8S,9aR,9bS)-3-methyl-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-8-yl] acetate
CID 102504469
[(3R,4R,4aS,5R,6S,8aR,9aS)-4-acetyloxy-3,5,8a-trimethyl-2-oxo-3,3a,4,4a,5,6,7,8,9,9a-decahydrobenzo[f][1]benzofuran-6-yl] acetate
CID 15408817
[(1R,4Z,6S,7S,10R)-10-acetyloxy-9-oxo-8-oxabicyclo[5.2.1]dec-4-en-6-yl] acetate
CID 12966557
2-bicyclo[1.1.1]pentanyl acetate
CID 23270357
(9-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-8-yl) acetate
CID 170231141

Frequently Asked Questions

What is the IUPAC name of (12,20-diacetyloxy-3,5,8,11,13,16,19,21,24-nonamethyl-2,10,18-trioxo-1,9,17-trioxacyclotetracos-4-yl) acetate?
The IUPAC name of (12,20-diacetyloxy-3,5,8,11,13,16,19,21,24-nonamethyl-2,10,18-trioxo-1,9,17-trioxacyclotetracos-4-yl) acetate (CID 10818360) is (12,20-diacetyloxy-3,5,8,11,13,16,19,21,24-nonamethyl-2,10,18-trioxo-1,9,17-trioxacyclotetracos-4-yl) acetate.
What is the SMILES notation for (12,20-diacetyloxy-3,5,8,11,13,16,19,21,24-nonamethyl-2,10,18-trioxo-1,9,17-trioxacyclotetracos-4-yl) acetate?
The canonical SMILES for (12,20-diacetyloxy-3,5,8,11,13,16,19,21,24-nonamethyl-2,10,18-trioxo-1,9,17-trioxacyclotetracos-4-yl) acetate is CC(=O)OC1C(C)CCC(C)OC(=O)C(C)C(OC(C)=O)C(C)CCC(C)OC(=O)C(C)C(OC(C)=O)C(C)CCC(C)OC(=O)C1C.
What is the InChIKey of (12,20-diacetyloxy-3,5,8,11,13,16,19,21,24-nonamethyl-2,10,18-trioxo-1,9,17-trioxacyclotetracos-4-yl) acetate?
The InChIKey is IJHPUSZYBISZPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H60O12/c1-19-13-16-22(4)43-35(41)26(8)32(47-29(11)38)21(3)15-18-24(6)45-36(42)27(9)33(48-30(12)39)20(2)14-17-23(5)44-34(40)25(7)31(19)46-28(10)37/h19-27,31-33H,13-18H2,1-12H3.
What are the key properties of (12,20-diacetyloxy-3,5,8,11,13,16,19,21,24-nonamethyl-2,10,18-trioxo-1,9,17-trioxacyclotetracos-4-yl) acetate?
(12,20-diacetyloxy-3,5,8,11,13,16,19,21,24-nonamethyl-2,10,18-trioxo-1,9,17-trioxacyclotetracos-4-yl) acetate has a molecular weight of 684.86 g/mol, XLogP of 5.75, 3 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (12,20-diacetyloxy-3,5,8,11,13,16,19,21,24-nonamethyl-2,10,18-trioxo-1,9,17-trioxacyclotetracos-4-yl) acetate is sourced from PubChem (CID 10818360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).