[(2S,3R,4R,8R,11S,14R,15R)-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 44584530

IUPAC[(2S,3R,4R,8R,11S,14R,15R)-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)C3CC[C@@](C)(OC(C)=O)[C@H]4C(C[C@@]1(C)O)OC2[C@@H]34
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-UMVDAAAQSA-N
MW424.53 g/mol
LogP2.62
Rot. Bonds2

About [(2S,3R,4R,8R,11S,14R,15R)-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

[(2S,3R,4R,8R,11S,14R,15R)-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 44584530) has the molecular formula C23H36O7 and a molecular weight of 424.53 g/mol. Its IUPAC name is [(2S,3R,4R,8R,11S,14R,15R)-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[(2S,3R,4R,8R,11S,14R,15R)-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 CID44584530
Molecular FormulaC23H36O7
Molecular Weight424.53 g/mol
Exact Mass424.25
IUPAC Name[(2S,3R,4R,8R,11S,14R,15R)-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)C3CC[C@@](C)(OC(C)=O)[C@H]4C(C[C@@]1(C)O)OC2[C@@H]34
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-UMVDAAAQSA-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 [(2S,3R,4R,8R,11S,14R,15R)-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 [(2S,3R,4R,8R,11S,14R,15R)-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 [(2S,3R,4R,8R,11S,14R,15R)-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 44584530) is [(2S,3R,4R,8R,11S,14R,15R)-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 [(2S,3R,4R,8R,11S,14R,15R)-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 [(2S,3R,4R,8R,11S,14R,15R)-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)C3CC[C@@](C)(OC(C)=O)[C@H]4C(C[C@@]1(C)O)OC2[C@@H]34.
What is the InChIKey of [(2S,3R,4R,8R,11S,14R,15R)-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-UMVDAAAQSA-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 [(2S,3R,4R,8R,11S,14R,15R)-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?
[(2S,3R,4R,8R,11S,14R,15R)-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 [(2S,3R,4R,8R,11S,14R,15R)-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 44584530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).