[7,15-diacetyloxy-19,19-dimethyl-22-(3-methylbut-2-enyl)-11-(2-methylprop-1-enyl)-13-oxo-2,10,20-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,14,16(21),17-octaen-6-yl] acetate

C36H36O10 — CID 44566810

IUPAC[7,15-diacetyloxy-19,19-dimethyl-22-(3-methylbut-2-enyl)-11-(2-methylprop-1-enyl)-13-oxo-2,10,20-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,14,16(21),17-octaen-6-yl] acetate
SMILESCC(=O)Oc1cc2c(cc1OC(C)=O)-c1oc3c(CC=C(C)C)c4c(c(OC(C)=O)c3c(=O)c1C(C=C(C)C)O2)C=CC(C)(C)O4
InChIInChI=1S/C36H36O10/c1-17(2)10-11-22-32-23(12-13-36(8,9)46-32)33(43-21(7)39)30-31(40)29-28(14-18(3)4)44-25-16-27(42-20(6)38)26(41-19(5)37)15-24(25)35(29)45-34(22)30/h10,12-16,28H,11H2,1-9H3
InChIKeyXPLGPCNCLXWQHN-UHFFFAOYSA-N
MW628.67 g/mol
LogP7.33
Rot. Bonds6

About [7,15-diacetyloxy-19,19-dimethyl-22-(3-methylbut-2-enyl)-11-(2-methylprop-1-enyl)-13-oxo-2,10,20-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,14,16(21),17-octaen-6-yl] acetate

[7,15-diacetyloxy-19,19-dimethyl-22-(3-methylbut-2-enyl)-11-(2-methylprop-1-enyl)-13-oxo-2,10,20-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,14,16(21),17-octaen-6-yl] acetate (PubChem CID 44566810) has the molecular formula C36H36O10 and a molecular weight of 628.67 g/mol. Its IUPAC name is [7,15-diacetyloxy-19,19-dimethyl-22-(3-methylbut-2-enyl)-11-(2-methylprop-1-enyl)-13-oxo-2,10,20-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,14,16(21),17-octaen-6-yl] acetate.

Molecular Properties

Compound Name[7,15-diacetyloxy-19,19-dimethyl-22-(3-methylbut-2-enyl)-11-(2-methylprop-1-enyl)-13-oxo-2,10,20-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,14,16(21),17-octaen-6-yl] acetate
PubChem CID44566810
Molecular FormulaC36H36O10
Molecular Weight628.67 g/mol
Exact Mass628.23
IUPAC Name[7,15-diacetyloxy-19,19-dimethyl-22-(3-methylbut-2-enyl)-11-(2-methylprop-1-enyl)-13-oxo-2,10,20-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,14,16(21),17-octaen-6-yl] acetate
SMILESCC(=O)Oc1cc2c(cc1OC(C)=O)-c1oc3c(CC=C(C)C)c4c(c(OC(C)=O)c3c(=O)c1C(C=C(C)C)O2)C=CC(C)(C)O4
InChIInChI=1S/C36H36O10/c1-17(2)10-11-22-32-23(12-13-36(8,9)46-32)33(43-21(7)39)30-31(40)29-28(14-18(3)4)44-25-16-27(42-20(6)38)26(41-19(5)37)15-24(25)35(29)45-34(22)30/h10,12-16,28H,11H2,1-9H3
InChIKeyXPLGPCNCLXWQHN-UHFFFAOYSA-N
XLogP7.33
TPSA127.57 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.67
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [7,15-diacetyloxy-19,19-dimethyl-22-(3-methylbut-2-enyl)-11-(2-methylprop-1-enyl)-13-oxo-2,10,20-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,14,16(21),17-octaen-6-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

Frequently Asked Questions

What is the IUPAC name of [7,15-diacetyloxy-19,19-dimethyl-22-(3-methylbut-2-enyl)-11-(2-methylprop-1-enyl)-13-oxo-2,10,20-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,14,16(21),17-octaen-6-yl] acetate?
The IUPAC name of [7,15-diacetyloxy-19,19-dimethyl-22-(3-methylbut-2-enyl)-11-(2-methylprop-1-enyl)-13-oxo-2,10,20-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,14,16(21),17-octaen-6-yl] acetate (CID 44566810) is [7,15-diacetyloxy-19,19-dimethyl-22-(3-methylbut-2-enyl)-11-(2-methylprop-1-enyl)-13-oxo-2,10,20-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,14,16(21),17-octaen-6-yl] acetate.
What is the SMILES notation for [7,15-diacetyloxy-19,19-dimethyl-22-(3-methylbut-2-enyl)-11-(2-methylprop-1-enyl)-13-oxo-2,10,20-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,14,16(21),17-octaen-6-yl] acetate?
The canonical SMILES for [7,15-diacetyloxy-19,19-dimethyl-22-(3-methylbut-2-enyl)-11-(2-methylprop-1-enyl)-13-oxo-2,10,20-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,14,16(21),17-octaen-6-yl] acetate is CC(=O)Oc1cc2c(cc1OC(C)=O)-c1oc3c(CC=C(C)C)c4c(c(OC(C)=O)c3c(=O)c1C(C=C(C)C)O2)C=CC(C)(C)O4.
What is the InChIKey of [7,15-diacetyloxy-19,19-dimethyl-22-(3-methylbut-2-enyl)-11-(2-methylprop-1-enyl)-13-oxo-2,10,20-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,14,16(21),17-octaen-6-yl] acetate?
The InChIKey is XPLGPCNCLXWQHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36O10/c1-17(2)10-11-22-32-23(12-13-36(8,9)46-32)33(43-21(7)39)30-31(40)29-28(14-18(3)4)44-25-16-27(42-20(6)38)26(41-19(5)37)15-24(25)35(29)45-34(22)30/h10,12-16,28H,11H2,1-9H3.
What are the key properties of [7,15-diacetyloxy-19,19-dimethyl-22-(3-methylbut-2-enyl)-11-(2-methylprop-1-enyl)-13-oxo-2,10,20-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,14,16(21),17-octaen-6-yl] acetate?
[7,15-diacetyloxy-19,19-dimethyl-22-(3-methylbut-2-enyl)-11-(2-methylprop-1-enyl)-13-oxo-2,10,20-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,14,16(21),17-octaen-6-yl] acetate has a molecular weight of 628.67 g/mol, XLogP of 7.33, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [7,15-diacetyloxy-19,19-dimethyl-22-(3-methylbut-2-enyl)-11-(2-methylprop-1-enyl)-13-oxo-2,10,20-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,14,16(21),17-octaen-6-yl] acetate is sourced from PubChem (CID 44566810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).