[(1R,2R,6R,8R,12R,13R,15S,17S)-15-acetyloxy-4,4,9,9,13-pentamethyl-18-methylidene-19-oxo-3,5-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecan-12-yl] acetate

C27H38O7 — CID 50741842

IUPAC[(1R,2R,6R,8R,12R,13R,15S,17S)-15-acetyloxy-4,4,9,9,13-pentamethyl-18-methylidene-19-oxo-3,5-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecan-12-yl] acetate
SMILESC=C1C(=O)[C@@]23C4C(OC(C)=O)C[C@@H]1[C@H]2OC(C)(C)O[C@@H]3C[C@@H]1C(C)(C)CC[C@@H](OC(C)=O)[C@@]41C
InChIInChI=1S/C27H38O7/c1-13-16-11-17(31-14(2)28)21-26(8)18(24(4,5)10-9-19(26)32-15(3)29)12-20-27(21,22(13)30)23(16)34-25(6,7)33-20/h16-21,23H,1,9-12H2,2-8H3/t16-,17?,18+,19+,20+,21?,23+,26-,27+/m0/s1
InChIKeyWNHVKICGUWSRLG-LHJGYHNUSA-N
MW474.59 g/mol
LogP3.98
Rot. Bonds2

About [(1R,2R,6R,8R,12R,13R,15S,17S)-15-acetyloxy-4,4,9,9,13-pentamethyl-18-methylidene-19-oxo-3,5-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecan-12-yl] acetate

[(1R,2R,6R,8R,12R,13R,15S,17S)-15-acetyloxy-4,4,9,9,13-pentamethyl-18-methylidene-19-oxo-3,5-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecan-12-yl] acetate (PubChem CID 50741842) has the molecular formula C27H38O7 and a molecular weight of 474.59 g/mol. Its IUPAC name is [(1R,2R,6R,8R,12R,13R,15S,17S)-15-acetyloxy-4,4,9,9,13-pentamethyl-18-methylidene-19-oxo-3,5-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecan-12-yl] acetate.

Molecular Properties

Compound Name[(1R,2R,6R,8R,12R,13R,15S,17S)-15-acetyloxy-4,4,9,9,13-pentamethyl-18-methylidene-19-oxo-3,5-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecan-12-yl] acetate
PubChem CID50741842
Molecular FormulaC27H38O7
Molecular Weight474.59 g/mol
Exact Mass474.26
IUPAC Name[(1R,2R,6R,8R,12R,13R,15S,17S)-15-acetyloxy-4,4,9,9,13-pentamethyl-18-methylidene-19-oxo-3,5-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecan-12-yl] acetate
SMILESC=C1C(=O)[C@@]23C4C(OC(C)=O)C[C@@H]1[C@H]2OC(C)(C)O[C@@H]3C[C@@H]1C(C)(C)CC[C@@H](OC(C)=O)[C@@]41C
InChIInChI=1S/C27H38O7/c1-13-16-11-17(31-14(2)28)21-26(8)18(24(4,5)10-9-19(26)32-15(3)29)12-20-27(21,22(13)30)23(16)34-25(6,7)33-20/h16-21,23H,1,9-12H2,2-8H3/t16-,17?,18+,19+,20+,21?,23+,26-,27+/m0/s1
InChIKeyWNHVKICGUWSRLG-LHJGYHNUSA-N
XLogP3.98
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.59
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1R,2R,6R,8R,12R,13R,15S,17S)-15-acetyloxy-4,4,9,9,13-pentamethyl-18-methylidene-19-oxo-3,5-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecan-12-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,6R,8R,12R,13R,15S,17S)-15-acetyloxy-4,4,9,9,13-pentamethyl-18-methylidene-19-oxo-3,5-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecan-12-yl] acetate?
The IUPAC name of [(1R,2R,6R,8R,12R,13R,15S,17S)-15-acetyloxy-4,4,9,9,13-pentamethyl-18-methylidene-19-oxo-3,5-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecan-12-yl] acetate (CID 50741842) is [(1R,2R,6R,8R,12R,13R,15S,17S)-15-acetyloxy-4,4,9,9,13-pentamethyl-18-methylidene-19-oxo-3,5-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecan-12-yl] acetate.
What is the SMILES notation for [(1R,2R,6R,8R,12R,13R,15S,17S)-15-acetyloxy-4,4,9,9,13-pentamethyl-18-methylidene-19-oxo-3,5-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecan-12-yl] acetate?
The canonical SMILES for [(1R,2R,6R,8R,12R,13R,15S,17S)-15-acetyloxy-4,4,9,9,13-pentamethyl-18-methylidene-19-oxo-3,5-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecan-12-yl] acetate is C=C1C(=O)[C@@]23C4C(OC(C)=O)C[C@@H]1[C@H]2OC(C)(C)O[C@@H]3C[C@@H]1C(C)(C)CC[C@@H](OC(C)=O)[C@@]41C.
What is the InChIKey of [(1R,2R,6R,8R,12R,13R,15S,17S)-15-acetyloxy-4,4,9,9,13-pentamethyl-18-methylidene-19-oxo-3,5-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecan-12-yl] acetate?
The InChIKey is WNHVKICGUWSRLG-LHJGYHNUSA-N. The full InChI is InChI=1S/C27H38O7/c1-13-16-11-17(31-14(2)28)21-26(8)18(24(4,5)10-9-19(26)32-15(3)29)12-20-27(21,22(13)30)23(16)34-25(6,7)33-20/h16-21,23H,1,9-12H2,2-8H3/t16-,17?,18+,19+,20+,21?,23+,26-,27+/m0/s1.
What are the key properties of [(1R,2R,6R,8R,12R,13R,15S,17S)-15-acetyloxy-4,4,9,9,13-pentamethyl-18-methylidene-19-oxo-3,5-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecan-12-yl] acetate?
[(1R,2R,6R,8R,12R,13R,15S,17S)-15-acetyloxy-4,4,9,9,13-pentamethyl-18-methylidene-19-oxo-3,5-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecan-12-yl] acetate has a molecular weight of 474.59 g/mol, XLogP of 3.98, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,6R,8R,12R,13R,15S,17S)-15-acetyloxy-4,4,9,9,13-pentamethyl-18-methylidene-19-oxo-3,5-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecan-12-yl] acetate is sourced from PubChem (CID 50741842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).