[(1S,2S,3R,4R,7R,8R,11S,14R,15R,17S)-15-hydroxy-14-methoxy-4,8,11,15-tetramethyl-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] acetate

C23H36O7 — CID 11101958

IUPAC[(1S,2S,3R,4R,7R,8R,11S,14R,15R,17S)-15-hydroxy-14-methoxy-4,8,11,15-tetramethyl-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] acetate
SMILESCO[C@@H]1CC[C@]2(C)OC(=O)[C@H](C)[C@@H]3CC[C@@](C)(OC(C)=O)[C@@H]4[C@H]3[C@@H]2O[C@H]4C[C@@]1(C)O
InChIInChI=1S/C23H36O7/c1-12-14-7-9-22(4,29-13(2)24)18-15-11-21(3,26)16(27-6)8-10-23(5,30-20(12)25)19(28-15)17(14)18/h12,14-19,26H,7-11H2,1-6H3/t12-,14+,15+,16-,17+,18+,19+,21-,22-,23+/m1/s1
InChIKeyBFRZTCFDEPTFFN-BKQXXILRSA-N
MW424.53 g/mol
LogP2.62
Rot. Bonds2

About [(1S,2S,3R,4R,7R,8R,11S,14R,15R,17S)-15-hydroxy-14-methoxy-4,8,11,15-tetramethyl-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] acetate

[(1S,2S,3R,4R,7R,8R,11S,14R,15R,17S)-15-hydroxy-14-methoxy-4,8,11,15-tetramethyl-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] acetate (PubChem CID 11101958) has the molecular formula C23H36O7 and a molecular weight of 424.53 g/mol. Its IUPAC name is [(1S,2S,3R,4R,7R,8R,11S,14R,15R,17S)-15-hydroxy-14-methoxy-4,8,11,15-tetramethyl-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] acetate.

Molecular Properties

Compound Name[(1S,2S,3R,4R,7R,8R,11S,14R,15R,17S)-15-hydroxy-14-methoxy-4,8,11,15-tetramethyl-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] acetate
PubChem CID11101958
Molecular FormulaC23H36O7
Molecular Weight424.53 g/mol
Exact Mass424.25
IUPAC Name[(1S,2S,3R,4R,7R,8R,11S,14R,15R,17S)-15-hydroxy-14-methoxy-4,8,11,15-tetramethyl-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] acetate
SMILESCO[C@@H]1CC[C@]2(C)OC(=O)[C@H](C)[C@@H]3CC[C@@](C)(OC(C)=O)[C@@H]4[C@H]3[C@@H]2O[C@H]4C[C@@]1(C)O
InChIInChI=1S/C23H36O7/c1-12-14-7-9-22(4,29-13(2)24)18-15-11-21(3,26)16(27-6)8-10-23(5,30-20(12)25)19(28-15)17(14)18/h12,14-19,26H,7-11H2,1-6H3/t12-,14+,15+,16-,17+,18+,19+,21-,22-,23+/m1/s1
InChIKeyBFRZTCFDEPTFFN-BKQXXILRSA-N
XLogP2.62
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(1S,2S,3R,4R,7R,8R,11S,14R,15R,17S)-15-hydroxy-14-methoxy-4,8,11,15-tetramethyl-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4R,7R,8R,11S,14R,15R,17S)-15-hydroxy-14-methoxy-4,8,11,15-tetramethyl-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] acetate?
The IUPAC name of [(1S,2S,3R,4R,7R,8R,11S,14R,15R,17S)-15-hydroxy-14-methoxy-4,8,11,15-tetramethyl-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] acetate (CID 11101958) is [(1S,2S,3R,4R,7R,8R,11S,14R,15R,17S)-15-hydroxy-14-methoxy-4,8,11,15-tetramethyl-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] acetate.
What is the SMILES notation for [(1S,2S,3R,4R,7R,8R,11S,14R,15R,17S)-15-hydroxy-14-methoxy-4,8,11,15-tetramethyl-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] acetate?
The canonical SMILES for [(1S,2S,3R,4R,7R,8R,11S,14R,15R,17S)-15-hydroxy-14-methoxy-4,8,11,15-tetramethyl-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] acetate is CO[C@@H]1CC[C@]2(C)OC(=O)[C@H](C)[C@@H]3CC[C@@](C)(OC(C)=O)[C@@H]4[C@H]3[C@@H]2O[C@H]4C[C@@]1(C)O.
What is the InChIKey of [(1S,2S,3R,4R,7R,8R,11S,14R,15R,17S)-15-hydroxy-14-methoxy-4,8,11,15-tetramethyl-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] acetate?
The InChIKey is BFRZTCFDEPTFFN-BKQXXILRSA-N. The full InChI is InChI=1S/C23H36O7/c1-12-14-7-9-22(4,29-13(2)24)18-15-11-21(3,26)16(27-6)8-10-23(5,30-20(12)25)19(28-15)17(14)18/h12,14-19,26H,7-11H2,1-6H3/t12-,14+,15+,16-,17+,18+,19+,21-,22-,23+/m1/s1.
What are the key properties of [(1S,2S,3R,4R,7R,8R,11S,14R,15R,17S)-15-hydroxy-14-methoxy-4,8,11,15-tetramethyl-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] acetate?
[(1S,2S,3R,4R,7R,8R,11S,14R,15R,17S)-15-hydroxy-14-methoxy-4,8,11,15-tetramethyl-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] acetate has a molecular weight of 424.53 g/mol, XLogP of 2.62, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R,4R,7R,8R,11S,14R,15R,17S)-15-hydroxy-14-methoxy-4,8,11,15-tetramethyl-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] acetate is sourced from PubChem (CID 11101958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).