[(1S,2R,5S,10R,11S,13R,16S,17S,18R,20S)-17-acetyl-18-acetyloxy-2,6,6,20-tetramethyl-15-oxo-14-oxapentacyclo[11.6.1.02,11.05,10.016,20]icosan-10-yl]methyl acetate

C30H44O7 — CID 44584722

IUPAC[(1S,2R,5S,10R,11S,13R,16S,17S,18R,20S)-17-acetyl-18-acetyloxy-2,6,6,20-tetramethyl-15-oxo-14-oxapentacyclo[11.6.1.02,11.05,10.016,20]icosan-10-yl]methyl acetate
SMILESCC(=O)OC[C@]12CCCC(C)(C)[C@@H]1CC[C@]1(C)[C@@H]2C[C@H]2OC(=O)[C@H]3[C@H](C(C)=O)[C@H](OC(C)=O)C[C@@H]1[C@]23C
InChIInChI=1S/C30H44O7/c1-16(31)24-19(36-18(3)33)13-21-28(6)12-9-20-27(4,5)10-8-11-30(20,15-35-17(2)32)22(28)14-23-29(21,7)25(24)26(34)37-23/h19-25H,8-15H2,1-7H3/t19-,20+,21+,22+,23-,24-,25-,28+,29-,30-/m1/s1
InChIKeyBWPGLGHAOWGOAT-XBLHQYSTSA-N
MW516.68 g/mol
LogP4.89
Rot. Bonds4

About [(1S,2R,5S,10R,11S,13R,16S,17S,18R,20S)-17-acetyl-18-acetyloxy-2,6,6,20-tetramethyl-15-oxo-14-oxapentacyclo[11.6.1.02,11.05,10.016,20]icosan-10-yl]methyl acetate

[(1S,2R,5S,10R,11S,13R,16S,17S,18R,20S)-17-acetyl-18-acetyloxy-2,6,6,20-tetramethyl-15-oxo-14-oxapentacyclo[11.6.1.02,11.05,10.016,20]icosan-10-yl]methyl acetate (PubChem CID 44584722) has the molecular formula C30H44O7 and a molecular weight of 516.68 g/mol. Its IUPAC name is [(1S,2R,5S,10R,11S,13R,16S,17S,18R,20S)-17-acetyl-18-acetyloxy-2,6,6,20-tetramethyl-15-oxo-14-oxapentacyclo[11.6.1.02,11.05,10.016,20]icosan-10-yl]methyl acetate.

Molecular Properties

Compound Name[(1S,2R,5S,10R,11S,13R,16S,17S,18R,20S)-17-acetyl-18-acetyloxy-2,6,6,20-tetramethyl-15-oxo-14-oxapentacyclo[11.6.1.02,11.05,10.016,20]icosan-10-yl]methyl acetate
PubChem CID44584722
Molecular FormulaC30H44O7
Molecular Weight516.68 g/mol
Exact Mass516.31
IUPAC Name[(1S,2R,5S,10R,11S,13R,16S,17S,18R,20S)-17-acetyl-18-acetyloxy-2,6,6,20-tetramethyl-15-oxo-14-oxapentacyclo[11.6.1.02,11.05,10.016,20]icosan-10-yl]methyl acetate
SMILESCC(=O)OC[C@]12CCCC(C)(C)[C@@H]1CC[C@]1(C)[C@@H]2C[C@H]2OC(=O)[C@H]3[C@H](C(C)=O)[C@H](OC(C)=O)C[C@@H]1[C@]23C
InChIInChI=1S/C30H44O7/c1-16(31)24-19(36-18(3)33)13-21-28(6)12-9-20-27(4,5)10-8-11-30(20,15-35-17(2)32)22(28)14-23-29(21,7)25(24)26(34)37-23/h19-25H,8-15H2,1-7H3/t19-,20+,21+,22+,23-,24-,25-,28+,29-,30-/m1/s1
InChIKeyBWPGLGHAOWGOAT-XBLHQYSTSA-N
XLogP4.89
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.68
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1S,2R,5S,10R,11S,13R,16S,17S,18R,20S)-17-acetyl-18-acetyloxy-2,6,6,20-tetramethyl-15-oxo-14-oxapentacyclo[11.6.1.02,11.05,10.016,20]icosan-10-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5S,10R,11S,13R,16S,17S,18R,20S)-17-acetyl-18-acetyloxy-2,6,6,20-tetramethyl-15-oxo-14-oxapentacyclo[11.6.1.02,11.05,10.016,20]icosan-10-yl]methyl acetate?
The IUPAC name of [(1S,2R,5S,10R,11S,13R,16S,17S,18R,20S)-17-acetyl-18-acetyloxy-2,6,6,20-tetramethyl-15-oxo-14-oxapentacyclo[11.6.1.02,11.05,10.016,20]icosan-10-yl]methyl acetate (CID 44584722) is [(1S,2R,5S,10R,11S,13R,16S,17S,18R,20S)-17-acetyl-18-acetyloxy-2,6,6,20-tetramethyl-15-oxo-14-oxapentacyclo[11.6.1.02,11.05,10.016,20]icosan-10-yl]methyl acetate.
What is the SMILES notation for [(1S,2R,5S,10R,11S,13R,16S,17S,18R,20S)-17-acetyl-18-acetyloxy-2,6,6,20-tetramethyl-15-oxo-14-oxapentacyclo[11.6.1.02,11.05,10.016,20]icosan-10-yl]methyl acetate?
The canonical SMILES for [(1S,2R,5S,10R,11S,13R,16S,17S,18R,20S)-17-acetyl-18-acetyloxy-2,6,6,20-tetramethyl-15-oxo-14-oxapentacyclo[11.6.1.02,11.05,10.016,20]icosan-10-yl]methyl acetate is CC(=O)OC[C@]12CCCC(C)(C)[C@@H]1CC[C@]1(C)[C@@H]2C[C@H]2OC(=O)[C@H]3[C@H](C(C)=O)[C@H](OC(C)=O)C[C@@H]1[C@]23C.
What is the InChIKey of [(1S,2R,5S,10R,11S,13R,16S,17S,18R,20S)-17-acetyl-18-acetyloxy-2,6,6,20-tetramethyl-15-oxo-14-oxapentacyclo[11.6.1.02,11.05,10.016,20]icosan-10-yl]methyl acetate?
The InChIKey is BWPGLGHAOWGOAT-XBLHQYSTSA-N. The full InChI is InChI=1S/C30H44O7/c1-16(31)24-19(36-18(3)33)13-21-28(6)12-9-20-27(4,5)10-8-11-30(20,15-35-17(2)32)22(28)14-23-29(21,7)25(24)26(34)37-23/h19-25H,8-15H2,1-7H3/t19-,20+,21+,22+,23-,24-,25-,28+,29-,30-/m1/s1.
What are the key properties of [(1S,2R,5S,10R,11S,13R,16S,17S,18R,20S)-17-acetyl-18-acetyloxy-2,6,6,20-tetramethyl-15-oxo-14-oxapentacyclo[11.6.1.02,11.05,10.016,20]icosan-10-yl]methyl acetate?
[(1S,2R,5S,10R,11S,13R,16S,17S,18R,20S)-17-acetyl-18-acetyloxy-2,6,6,20-tetramethyl-15-oxo-14-oxapentacyclo[11.6.1.02,11.05,10.016,20]icosan-10-yl]methyl acetate has a molecular weight of 516.68 g/mol, XLogP of 4.89, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5S,10R,11S,13R,16S,17S,18R,20S)-17-acetyl-18-acetyloxy-2,6,6,20-tetramethyl-15-oxo-14-oxapentacyclo[11.6.1.02,11.05,10.016,20]icosan-10-yl]methyl acetate is sourced from PubChem (CID 44584722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).